Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization isocarbophos CONF41 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 76 76 508 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H16NO4PS)] C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.1607609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7948,.4092,.5419;-2.2068,-.6028,.1687;2.9298,-.1172,-.3892;-.9743,.2168,-.5526;-2.3535,-1.7546,-.9322;1.2511,-1.3338,.4368;-1.5368,-1.3449,1.4604;3.7328,-1.2901,-.6324;1.0607,1.048,.3481;-.2936,1.2257,.0596;1.7252,-.2658,.1381;3.2737,-1.9873,-1.9002;5.1639,-.8021,-.7238;1.7901,2.1211,.856;-.9073,2.4472,.3011;1.1757,3.3314,1.1212;-.1739,3.4895,.8431;-3.0208,-1.4939,-2.1581;3.629,-1.9704,.2171;3.9183,-2.8434,-2.1012;2.2533,-2.3559,-1.8144;3.3329,-1.3155,-2.7574;5.296,-.112,-1.5579;5.8321,-1.6486,-.8808;5.4748,-.2985,.1914;2.8451,1.9997,1.0609;-1.953,2.5726,.0577;1.7494,4.1505,1.5328;-.6612,4.4356,1.0378;-.5652,-1.6242,1.4348;-1.9554,-1.2018,2.3614;-3.9879,-1.0178,-1.9874;-3.1747,-2.4545,-2.644;-2.42,-.8576,-2.8102; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476267/Gau-3955982.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476267/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isocarbophos CONF41 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9197 1.6465 1.6 1.6334 1.4421 1.3233 1.3624 1.4199 1.2061 1.0113 1.0038 1.5179 1.5148 1.0933 1.396 1.4872 1.3935 1.3882 1.0903 1.0883 1.0907 1.0906 1.0898 1.0899 1.383 1.0815 1.3848 1.081 1.387 1.0813 1.0819 1.0914 1.0874 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 116.2308 115.9386 115.1545 97.2106 105.3993 104.7534 118.8634 123.0752 120.3324 119.9743 118.2951 117.5595 110.2433 105.9185 108.7989 112.5363 109.5356 109.6984 121.1166 119.0179 119.861 118.8985 120.5945 120.327 123.7739 111.3329 124.8693 109.6221 111.9218 110.9266 107.6329 107.8548 108.743 111.373 109.7421 111.5694 107.8807 108.3775 107.7579 120.7523 119.5504 119.6888 119.7511 119.373 120.8752 119.572 120.0067 120.4181 120.5324 119.3473 120.1162 111.1923 106.8703 111.357 109.2587 109.0842 109.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 66.004 -170.3646 -62.8412 46.0603 -77.7854 174.1491 -159.1815 -2.6804 -29.7006 126.8005 72.2556 -131.2434 78.6957 -159.3009 -41.4386 0.2671 178.5613 114.8717 -69.9874 -49.4692 -168.6288 72.4105 177.2041 -63.4463 58.2029 59.2006 178.5502 -59.8005 -63.1067 56.2428 177.8921 -62.1618 178.4482 59.0872 58.3622 -61.0277 179.6113 -179.4223 61.1878 -58.1733 -6.8658 177.9799 173.9108 -1.2435 138.6257 -43.1025 -42.1574 136.1144 2.48 -178.5832 -176.7534 2.1834 -175.7119 3.9846 -0.6405 179.056 -1.8104 178.8472 179.2543 -0.0881 1.336 -179.3931 -178.3559 0.915 -0.1189 -179.3843 179.2208 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 526 A 508 A 804 526 1694.9802999451 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.44D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.86D-07 NBFU= 507 Berny optimization. local minimum Step number 22 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00302 0.00396 0.00514 0.00564 0.00666 0.01040 0.01267 0.01828 0.02198 0.02251 0.02262 0.02273 0.02281 0.02294 0.02302 0.02681 0.02811 0.03239 0.04144 0.05300 0.05715 0.05721 0.05815 0.05826 0.06927 0.08233 0.08694 0.10228 0.10288 0.10727 0.12258 0.15239 0.15614 0.15833 0.15905 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16013 0.16032 0.16073 0.16093 0.16127 0.16734 0.18789 0.19689 0.20198 0.21937 0.22208 0.22283 0.23737 0.24557 0.24940 0.25169 0.25691 0.27196 0.30527 0.31014 0.31914 0.34417 0.34624 0.34670 0.34736 0.34742 0.34808 0.34872 0.34923 0.34986 0.35154 0.35201 0.35780 0.35819 0.35870 0.36060 0.37537 0.41791 0.42031 0.43244 0.44003 0.44524 0.44830 0.45920 0.46990 0.47068 0.47901 0.47974 0.49795 0.52115 0.54107 0.61581 1.03773 1.12865 -3.30260765e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.67199 3.14304 3.03801 3.10866 2.77019 2.53498 2.60305 2.72253 2.29700 1.92512 1.90491 2.87671 2.86992 2.06416 2.65415 2.81859 2.64905 2.63363 2.06580 2.06070 2.06593 2.06535 2.06514 2.06364 2.62491 2.04527 2.62840 2.04351 2.63601 2.04732 2.04840 2.06517 2.05677 2.06459 2.02263 2.04461 2.02497 1.68328 1.84304 1.80093 2.05813 2.18316 2.10374 2.02895 2.03117 2.03416 1.90522 1.84178 1.87309 1.98530 1.91912 1.93439 2.12356 2.07180 2.08777 2.08401 2.09209 2.10299 2.14788 1.94413 2.19082 1.91643 1.93102 1.92475 1.89206 1.89336 1.90550 1.92990 1.91670 1.93479 1.89319 1.89532 1.89300 2.11009 2.07071 2.10236 2.09181 2.07033 2.12103 2.08793 2.09415 2.10106 2.10110 2.08408 2.09793 1.92691 1.84893 1.92251 1.92015 1.92295 1.92121 1.07029 -3.04139 -1.19734 0.99733 -1.15788 -3.03798 -2.66502 -0.16554 -0.39875 2.10072 1.35822 -2.42549 1.40923 -2.73386 -0.67006 -0.00851 3.10608 1.95740 -1.28087 -0.97068 -3.04899 1.15696 3.12700 -1.06841 1.04152 1.07540 -3.12000 -1.01007 -1.10573 0.98205 3.09199 -1.07261 3.12193 1.03044 1.01535 -1.07330 3.11839 -3.09490 1.09964 -0.99186 -0.11660 3.12229 3.03560 -0.00870 2.52581 -0.64358 -0.62648 2.48732 0.03288 -3.11616 -3.09833 0.03581 -3.06383 0.08075 -0.01998 3.12460 -0.02808 3.12302 3.12109 -0.01099 0.02513 -3.13011 -3.11954 0.00840 -0.00127 -3.12911 3.13077 0.00294 -0.00001 0.00000 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-0.00066 -0.00065 0.00009 0.00007 0.00008 0.00009 0.00008 0.00008 0.00005 0.00003 0.00004 0.00006 0.00007 0.00008 0.00004 0.00005 0.00005 0.00008 0.00009 0.00010 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 3.67199 3.14304 3.03801 3.10865 2.77023 2.53494 2.60306 2.72257 2.29701 1.92511 1.90490 2.87668 2.86991 2.06416 2.65415 2.81861 2.64905 2.63363 2.06580 2.06070 2.06593 2.06535 2.06514 2.06364 2.62491 2.04527 2.62840 2.04351 2.63601 2.04732 2.04840 2.06516 2.05677 2.06458 2.02262 2.04460 2.02495 1.68328 1.84306 1.80094 2.05813 2.18310 2.10370 2.02900 2.03118 2.03419 1.90519 1.84178 1.87307 1.98533 1.91912 1.93441 2.12358 2.07180 2.08776 2.08403 2.09207 2.10299 2.14790 1.94413 2.19080 1.91643 1.93102 1.92477 1.89205 1.89336 1.90549 1.92991 1.91670 1.93480 1.89318 1.89532 1.89299 2.11010 2.07071 2.10235 2.09182 2.07033 2.12103 2.08793 2.09415 2.10106 2.10109 2.08408 2.09793 1.92688 1.84891 1.92253 1.92017 1.92296 1.92120 1.07046 -3.04123 -1.19715 0.99727 -1.15793 -3.03806 -2.66514 -0.16553 -0.39887 2.10074 1.35811 -2.42547 1.40934 -2.73374 -0.66993 -0.00862 3.10599 1.95730 -1.28098 -0.97134 -3.04965 1.15631 3.12708 -1.06834 1.04160 1.07550 -3.11993 -1.00999 -1.10568 0.98209 3.09202 -1.07254 3.12200 1.03051 1.01539 -1.07325 3.11844 -3.09482 1.09973 -0.99176 -0.11657 3.12232 3.03561 -0.00868 2.52580 -0.64357 -0.62648 2.48733 0.03287 -3.11617 -3.09835 0.03579 -3.06384 0.08074 -0.02000 3.12459 -0.02809 3.12302 3.12108 -0.01099 0.02513 -3.13011 -3.11954 0.00840 -0.00127 -3.12910 3.13077 0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001435 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.573972e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9431 1.6632 1.6076 1.645 1.4659 1.3415 1.3775 1.4407 1.2155 1.0187 1.008 1.5223 1.5187 1.0923 1.4045 1.4915 1.4018 1.3937 1.0932 1.0905 1.0932 1.0929 1.0928 1.092 1.389 1.0823 1.3909 1.0814 1.3949 1.0834 1.084 1.0928 1.0884 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 115.8881 117.1473 116.0223 96.4446 105.5985 103.1856 117.9223 125.0856 120.5355 116.2501 116.3773 116.5489 109.1609 105.5264 107.3201 113.7496 109.9574 110.8323 121.6711 118.7055 119.6206 119.4048 119.8678 120.4926 123.0647 111.3904 125.5249 109.8032 110.6393 110.2801 108.407 108.4818 109.1769 110.575 109.8188 110.8551 108.4717 108.594 108.4608 120.8995 118.6427 120.4565 119.8521 118.6213 121.5263 119.6298 119.9861 120.3819 120.384 119.4089 120.2024 110.4036 105.9358 110.152 110.0164 110.1769 110.077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 61.3234 -174.259 -68.6025 57.1429 -66.3415 -174.0633 -152.6942 -9.485 -22.8465 120.3627 77.8203 -138.9706 80.7429 -156.6385 -38.3915 -0.4878 177.9655 112.1506 -73.3885 -55.6158 -174.6942 66.289 179.1637 -61.2153 59.6749 61.616 -178.7631 -57.8728 -63.3534 56.2676 177.1578 -61.4558 178.8736 59.0396 58.1752 -61.4954 178.6706 -177.3246 63.0047 -56.8292 -6.6804 178.8941 173.9272 -0.4984 144.7185 -36.8742 -35.8945 142.5128 1.8837 -178.5431 -177.5215 2.0518 -175.5447 4.6268 -1.1449 179.0266 -1.6091 178.9359 178.8254 -0.6296 1.4399 -179.3422 -178.7367 0.4812 -0.0729 -179.2846 179.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366665575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7949,.4092,.5419;-2.2068,-.6028,.1687;2.9298,-.1172,-.3892;-.9743,.2168,-.5526;-2.3535,-1.7546,-.9322;1.2511,-1.3338,.4368;-1.5368,-1.3449,1.4604;3.7328,-1.2901,-.6324;1.0607,1.048,.3481;-.2936,1.2257,.0596;1.7252,-.2658,.1381;3.2737,-1.9873,-1.9002;5.1639,-.8021,-.7238;1.7901,2.1211,.856;-.9073,2.4472,.3011;1.1757,3.3314,1.1212;-.174,3.4894,.8431;-3.0208,-1.4939,-2.1581;3.6289,-1.9704,.2171;3.9183,-2.8434,-2.1012;2.2533,-2.3559,-1.8144;3.3329,-1.3155,-2.7574;5.296,-.112,-1.5579;5.8321,-1.6486,-.8808;5.4748,-.2985,.1914;2.8451,1.9997,1.0609;-1.953,2.5726,.0577;1.7494,4.1505,1.5328;-.6612,4.4356,1.0378;-.5652,-1.6242,1.4348;-1.9554,-1.2018,2.3614;-3.9879,-1.0178,-1.9874;-3.1747,-2.4545,-2.644;-2.42,-.8576,-2.8103; 0.000000 1.919749 0.000000 6.809155 5.189538 0.000000 3.031598 1.646511 3.921735 0.000000 2.988734 1.600004 5.557761 2.435640 0.000000 5.339610 3.544528 2.231639 2.887203 3.878745 0.000000 3.003200 1.633407 4.987837 2.609089 2.561076 2.969945 0.000000 7.805868 6.032610 1.442076 4.943017 6.111322 2.702482 5.670182 0.000000 4.901198 3.665190 2.322641 2.375570 4.598900 2.391053 3.702711 3.683442 0.000000 3.627384 2.648693 3.520650 1.362407 3.756165 3.013263 3.180513 4.797883 1.396029 0.000000 5.575818 3.946535 1.323304 2.827966 4.471897 1.206068 3.681512 2.381824 1.487171 2.511252 0.000000 7.853119 6.019361 2.428674 4.971840 5.714588 3.158950 5.903109 1.517921 4.377749 5.185527 3.084786 0.000000 9.128454 7.427207 2.360603 6.224549 7.580361 4.115734 7.068574 1.514795 4.626898 5.874546 3.585413 2.522145 0.000000 5.849881 4.885447 2.803497 3.640470 5.948813 3.521803 4.842230 4.198292 1.393486 2.403749 2.493416 5.164953 4.735383 0.000000 3.542549 3.317994 4.666446 2.389219 4.611691 4.355892 4.015069 6.030659 2.415167 1.388185 3.783804 6.480044 6.961894 2.773127 0.000000 5.794953 5.275137 4.153468 4.138322 6.522227 4.715830 5.416756 5.565264 2.413569 2.778513 3.769444 6.466779 6.032934 1.382993 2.406932 0.000000 4.763342 4.618858 4.915234 3.646802 5.949941 5.045797 5.060582 6.346913 2.780324 2.398488 4.266818 7.028965 7.026057 2.393735 1.384834 1.387046 0.000000 3.392824 2.621184 6.358770 3.113236 1.419866 5.000880 3.913766 6.926788 5.422253 4.444364 5.413483 6.319105 8.338201 6.730447 5.103676 7.186745 6.476581 0.000000 7.802631 5.994051 2.071452 5.154241 6.095670 2.471324 5.349963 1.093267 3.965334 5.062263 2.556598 2.146896 2.146219 4.531059 6.332473 5.911494 6.683126 7.077291 0.000000 8.778256 6.905717 3.367473 5.974928 6.472044 3.979121 6.684896 2.145785 5.413595 6.242298 4.058049 1.090303 2.759566 6.157948 7.552962 7.485568 8.094413 7.069346 2.493978 0.000000 7.055385 5.186380 2.738704 4.316022 4.728914 2.667750 5.109927 2.173008 4.205337 4.777707 2.908567 1.088299 3.474924 5.233502 6.126541 6.490370 6.864532 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0.000000 3.974480 2.960488 5.815485 2.673213 2.086568 4.727380 4.294941 6.501231 4.824455 3.888003 4.932702 5.927638 7.867555 6.061842 4.524771 6.497809 5.832752 1.092532 6.714170 6.733175 5.004858 5.936772 7.904998 8.543333 8.388132 6.862105 4.252130 7.546528 6.506418 4.495690 5.150540 1.792087 1.787354 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8768,.2776,.4841;-2.2312,-.7503,.3785;2.9644,.0005,-.0756;-1.0335,-.1073,-.5798;-2.304,-2.1779,-.3572;1.2415,-1.0563,.9098;-1.5078,-1.1039,1.813;3.8554,-1.1264,.2165;.9275,1.1532,-.0005;-.4253,1.1117,-.3759;1.6878,-.0875,.3268;3.6351,-2.2192,-.8201;5.2595,-.5477,.2062;1.5666,2.3984,.0777;-1.1184,2.2883,-.6544;.8706,3.5743,-.1716;-.4742,3.5155,-.5373;-2.7664,-2.2773,-1.718;3.5955,-1.4974,1.2104;4.3056,-3.0593,-.6208;2.6076,-2.5825,-.7832;3.8456,-1.8383,-1.823;5.4977,-.1351,-.7775;5.985,-1.3314,.4379;5.3584,.2459,.9498;2.6153,2.4275,.3438;-2.1546,2.2201,-.9561;1.375,4.5297,-.0902;-1.0232,4.4267,-.7452;-.4983,-1.2379,1.7876;-1.8808,-.643,2.6283;-3.76,-1.833,-1.8162;-2.8106,-3.3416,-1.9416;-2.0636,-1.7814,-2.3916; 0.5067840 0.2343072 0.1792261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.42D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 9.10D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 1.79192790e+00 2.36798998e-01 -1.73718000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011957243 0.007759560 0.004010842 0.002092553 -0.003729046 0.001373966 0.008748155 0.008832298 -0.004402936 -0.003294527 -0.007038258 -0.006713364 0.003452923 -0.005623218 0.004338888 -0.006512712 -0.014153185 0.004056994 0.002349123 -0.003366131 0.002634425 0.007048496 -0.008287065 -0.001078422 0.001939817 -0.001256504 -0.000720177 0.003886263 0.006731518 0.002909871 -0.006684276 0.007819683 0.002337432 -0.001986585 -0.002668717 -0.003166682 0.004078828 0.000795728 0.000416664 0.005249729 0.000470090 0.002116910 -0.004785673 0.002216511 -0.001689846 0.002617341 0.003807253 0.001735770 -0.002667780 0.004610307 0.001207928 -0.005422395 0.000226047 -0.012311577 -0.002391718 0.001151405 0.000909333 0.001556340 -0.001516524 0.000009031 -0.001860368 0.000741417 0.001620549 0.000352458 0.002145578 -0.000675529 -0.001123515 0.001336250 -0.001272710 0.001062013 -0.002006664 -0.000346233 -0.000759391 0.001092207 0.001636579 0.000957576 -0.001633549 -0.000672252 -0.000036490 -0.000847960 -0.000444012 0.000800658 0.001151917 0.000665246 -0.000782224 0.001391531 0.000147696 0.003786983 -0.000088124 -0.002003036 -0.001631813 0.000408051 0.001849649 -0.000897083 0.000124799 0.001057891 0.000450102 -0.001786442 0.000225516 0.002364433 0.001189236 0.000235597 0.014153185 0.003950950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1524.40191048056 -1524.40191083491 -0.000000354346 -1524.40191083257 0.000000002337 -1524.40191083998 -0.000000007410 -1524.40191084040 -0.000000000422 -1524.40191084037 0.000000000034 -1524.40191084025 0.000000000119 -1524.40191084034 -0.000000000094 -1524.40191084 8 1.520190734038e+03 -6.958873346127e+03 2.231200121112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415014188 LenY= 1414736986 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) PT91075.500S Wed Sep 4 20:56:22 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252621 0.007803 0.116881 -0.171081 -0.066833 -0.266121 -0.533059 -0.075889 1.073467 0.049282 -0.573882 -0.316247 -0.540263 -0.241359 -0.150584 -0.422116 -0.129354 -0.299147 0.165639 0.141685 0.173910 0.149326 0.155131 0.149588 0.144701 0.139914 0.172427 0.128402 0.134264 0.336477 0.288695 0.192008 0.157329 0.161627 -0.00000 -88.79970 -77.19095 -19.18109 -19.16540 -19.15346 -19.12958 -14.31868 -10.32471 -10.26271 -10.24884 -10.22709 -10.20930 -10.19967 -10.19748 -10.19173 -10.18981 -10.17919 -10.17423 -7.88775 -6.67216 -5.85224 -5.84431 -5.84425 -4.83508 -4.83369 -4.83208 -1.12555 -1.09157 -1.04843 -1.03781 -0.90206 -0.87912 -0.81920 -0.78141 -0.76993 -0.73690 -0.71113 -0.70279 -0.67840 -0.64372 -0.63078 -0.58984 -0.57365 -0.55304 -0.53785 -0.53073 -0.51245 -0.50612 -0.48892 -0.48613 -0.48087 -0.46968 -0.46236 -0.45274 -0.44908 -0.44161 -0.43078 -0.41749 -0.40894 -0.40746 -0.39217 -0.38651 -0.38111 -0.37613 -0.37293 -0.35412 -0.35184 -0.33936 -0.32306 -0.32216 -0.30271 -0.29729 -0.27809 -0.26288 -0.24228 -0.23731 -0.06228 -0.02982 -0.00622 0.00509 0.00608 0.01139 0.01626 0.02197 0.02394 0.02692 0.03696 0.03855 0.03933 0.04214 0.05052 0.05197 0.05407 0.05784 0.06104 0.06502 0.06708 0.07179 0.07447 0.07961 0.08226 0.08916 0.09473 0.09542 0.09858 0.10184 0.10417 0.11206 0.11314 0.11778 0.11836 0.12223 0.12722 0.13087 0.13334 0.13545 0.13758 0.14572 0.14791 0.15147 0.15512 0.16038 0.16351 0.16747 0.17074 0.17910 0.18078 0.18339 0.18567 0.19057 0.19335 0.19566 0.20076 0.20443 0.20790 0.21098 0.21633 0.21991 0.22061 0.22329 0.22466 0.22995 0.23228 0.23823 0.24202 0.24464 0.24621 0.24780 0.25040 0.25393 0.25694 0.26485 0.26706 0.26927 0.27467 0.28476 0.28588 0.28955 0.29510 0.30032 0.30618 0.30976 0.31718 0.31800 0.32434 0.32863 0.33053 0.33472 0.34233 0.34795 0.35050 0.35472 0.36374 0.36749 0.37178 0.37651 0.37898 0.39038 0.39178 0.40062 0.40329 0.40807 0.41036 0.42374 0.42894 0.44046 0.45087 0.45448 0.46106 0.47100 0.47502 0.49152 0.50563 0.51334 0.51751 0.52396 0.52935 0.53464 0.54189 0.54922 0.55473 0.55687 0.56731 0.56906 0.57750 0.58529 0.58984 0.60288 0.61045 0.61746 0.62054 0.63308 0.63553 0.64500 0.65220 0.66055 0.66942 0.67226 0.67558 0.68201 0.68774 0.69095 0.69578 0.70545 0.71180 0.71672 0.72313 0.73091 0.73679 0.73879 0.75671 0.76338 0.77057 0.77438 0.78563 0.80311 0.80980 0.81092 0.82098 0.83118 0.83290 0.84335 0.85512 0.86203 0.86516 0.86948 0.87847 0.88701 0.90172 0.91609 0.92232 0.92928 0.93170 0.94610 0.95892 0.96388 0.98562 0.99773 0.99903 1.01161 1.01212 1.02303 1.03433 1.04105 1.04562 1.06663 1.08491 1.10011 1.12075 1.12721 1.13083 1.14584 1.15444 1.16936 1.18395 1.19912 1.20996 1.22059 1.23932 1.24856 1.26535 1.27312 1.27939 1.30810 1.31053 1.31660 1.32033 1.33687 1.34845 1.40593 1.41767 1.41938 1.43436 1.44513 1.44973 1.45089 1.45764 1.47026 1.48718 1.49723 1.50984 1.51481 1.53013 1.53814 1.54172 1.55096 1.55891 1.56482 1.57038 1.57407 1.57785 1.58400 1.58983 1.59033 1.61540 1.63372 1.64290 1.65265 1.66741 1.67313 1.67934 1.68704 1.69427 1.70712 1.72291 1.73241 1.73745 1.73812 1.75762 1.76847 1.77599 1.78661 1.79430 1.80697 1.81493 1.81970 1.82979 1.85393 1.85673 1.88581 1.89200 1.90853 1.91549 1.91809 1.92985 1.94201 1.94833 1.95233 1.95787 1.97906 1.98269 2.00436 2.01198 2.01642 2.03198 2.03764 2.05295 2.06647 2.08349 2.10473 2.11225 2.13680 2.14675 2.15771 2.18635 2.22022 2.25839 2.25899 2.27830 2.30444 2.32808 2.35619 2.36532 2.38617 2.40093 2.43623 2.45188 2.46165 2.46819 2.47529 2.49039 2.49457 2.49644 2.51337 2.51590 2.52293 2.53936 2.55215 2.56826 2.57141 2.59124 2.59397 2.62608 2.63577 2.65705 2.66499 2.68632 2.68702 2.70220 2.70878 2.71493 2.72165 2.72807 2.75412 2.75762 2.78072 2.78879 2.80135 2.80591 2.81806 2.83320 2.85927 2.86700 2.88130 2.88521 2.90329 2.91076 2.92866 2.94168 2.95892 2.98388 2.99008 3.00468 3.02820 3.05680 3.07573 3.08428 3.09565 3.10695 3.12051 3.13144 3.13834 3.16407 3.20767 3.22313 3.23262 3.30561 3.33470 3.34826 3.37192 3.38807 3.40207 3.42991 3.53099 3.53650 3.57627 3.63046 3.68819 3.76631 3.77666 3.78609 3.79352 3.81187 3.83278 3.83901 3.94190 3.98875 4.01512 4.02194 4.04215 4.10316 4.15855 4.17912 4.19829 4.28846 4.31170 4.33937 4.75959 4.83097 5.04201 5.07932 5.09129 5.10222 5.11518 5.21466 5.32747 5.36369 5.48463 5.62291 5.69302 5.90355 7.20672 7.96829 13.96371 14.00751 14.05251 17.38025 17.39644 17.49633 23.59386 23.79732 23.85246 23.90358 23.92697 23.94587 23.95540 23.96761 24.03749 24.08033 24.17482 35.57469 49.89771 49.91098 49.95354 50.00635 163.32440 189.16208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173911 -0.139905 0.096945 -0.193796 -0.060759 -0.277183 -0.501268 -0.077822 1.155253 -0.242729 -0.522368 -0.299295 -0.548596 -0.165091 -0.125882 -0.439187 -0.027292 -0.282359 0.168755 0.143676 0.171494 0.149451 0.156394 0.151162 0.146310 0.146020 0.172552 0.130832 0.137145 0.348995 0.282620 0.188601 0.159780 0.171460 -0.00000 1.98004698e+00 3.76406144e-01 -3.76075132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0328 0.9567 -0.9559 5.2113 -122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555 -4.1653 3.8274 0.3379 -1.8431 7.2939 4.0555 126.7307 17.9029 12.2847 8.5234 -29.9167 -15.1763 -11.1541 -21.3828 -20.1737 -5.7357 -5424.9480 -2180.2773 -548.7068 -58.3764 120.1067 12.1789 15.2456 0.6075 16.4418 -1220.7616 -977.2966 -511.8326 33.4183 61.6576 23.9629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1524.4019108 6.309E-9 5.279E-6 -2.3970088,0.8480908,1.548918,-2.6857266,5.2569382,3.1575993 C01 [X(C11H16N1O4P1S1)] 1.9702622 0.3784811 -0.422515 0.000005264 -0.000002911 -0.000002522 -0.000001690 0.000001882 0.000011720 -0.000019092 -0.000004696 0.000004357 -0.000007818 0.000006005 -0.000005959 -0.000001768 -0.000003777 -0.000003739 -0.000007570 -0.000012506 0.000002472 -0.000000866 0.000003727 -0.000003939 0.000002603 0.000000383 0.000001024 -0.000006141 -0.000000388 0.000005182 0.000008465 -0.000009528 0.000000003 0.000032100 0.000013820 -0.000013233 0.000001918 0.000004420 0.000004451 -0.000004017 0.000001629 0.000002526 -0.000001106 0.000001995 -0.000000507 0.000001784 0.000003891 -0.000001134 0.000004156 0.000000348 0.000000225 -0.000006336 0.000001525 -0.000001240 0.000000198 0.000000514 -0.000001388 -0.000000704 -0.000000247 0.000001029 0.000000195 -0.000001295 0.000000987 -0.000000859 -0.000000513 0.000000461 0.000000640 -0.000000825 -0.000001087 0.000000720 0.000000815 0.000000571 0.000000711 -0.000000329 0.000000366 0.000001120 -0.000000268 0.000001748 -0.000000008 0.000000274 0.000000822 -0.000000843 -0.000000817 -0.000001101 -0.000000051 0.000000047 0.000000013 -0.000000959 0.000000117 -0.000001082 -0.000001214 -0.000001958 0.000002148 -0.000001298 0.000000882 -0.000000096 -0.000000185 -0.000001869 -0.000000235 0.000002566 -0.000001056 -0.000001561 0.000000084 0.000000710 -0.000001285 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7889,.3153,.9196;-2.2514,-.6951,.2942;2.9391,-.1121,-.4007;-1.0801,.1809,-.4976;-2.5039,-1.7625,-.8811;1.2124,-1.3556,.3261;-1.4529,-1.5731,1.4333;3.7493,-1.3153,-.6126;1.0213,1.0465,.2799;-.3549,1.2137,.0546;1.6945,-.2685,.0746;3.356,-1.9556,-1.9365;5.1931,-.8469,-.5647;1.7699,2.1467,.721;-.963,2.4479,.2762;1.161,3.3701,.9699;-.2081,3.5171,.7467;-3.0767,-1.3475,-2.1362;3.5356,-2.0004,.2109;3.9647,-2.8465,-2.1123;2.3068,-2.2526,-1.9232;3.5207,-1.2554,-2.7598;5.3895,-.1256,-1.3619;5.8638,-1.6996,-.6963;5.4173,-.3755,.3945;2.8345,2.023,.8714;-2.0214,2.547,.0777;1.7509,4.2058,1.3268;-.6906,4.4709,.9268;-.4637,-1.7433,1.2593;-1.7206,-1.4122,2.3917;-4.0328,-.8445,-1.9709;-3.2298,-2.2591,-2.7108;-2.3877,-.6833,-2.6631; Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization isocarbophos CONF41 gas EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7889,.3153,.9196;-2.2514,-.6951,.2942;2.9391,-.1121,-.4007;-1.0801,.1809,-.4976;-2.5039,-1.7625,-.8811;1.2124,-1.3556,.3261;-1.4529,-1.5731,1.4333;3.7492,-1.3153,-.6126;1.0213,1.0465,.2799;-.3549,1.2137,.0546;1.6945,-.2685,.0746;3.356,-1.9556,-1.9365;5.1931,-.8469,-.5647;1.7699,2.1467,.721;-.963,2.4479,.2762;1.161,3.3701,.9699;-.2081,3.5171,.7467;-3.0767,-1.3475,-2.1362;3.5356,-2.0004,.2109;3.9647,-2.8465,-2.1123;2.3068,-2.2526,-1.9232;3.5207,-1.2554,-2.7598;5.3895,-.1256,-1.3619;5.8638,-1.6996,-.6963;5.4173,-.3755,.3945;2.8345,2.023,.8714;-2.0214,2.547,.0777;1.7509,4.2058,1.3268;-.6906,4.4709,.9268;-.4637,-1.7433,1.2593;-1.7206,-1.4122,2.3917;-4.0328,-.8445,-1.9709;-3.2298,-2.2591,-2.7108;-2.3877,-.6833,-2.6631; Optimization isocarbophos CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9431 1.6632 1.6076 1.645 1.4659 1.3415 1.3775 1.4407 1.2155 1.0187 1.008 1.5223 1.5187 1.0923 1.4045 1.4915 1.4018 1.3937 1.0932 1.0905 1.0932 1.0929 1.0928 1.092 1.389 1.0823 1.3909 1.0814 1.3949 1.0834 1.084 1.0928 1.0884 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 115.8881 117.1473 116.0223 96.4446 105.5985 103.1856 117.9223 125.0856 120.5355 116.2501 116.3773 116.5489 109.1609 105.5264 107.3201 113.7496 109.9574 110.8323 121.6711 118.7055 119.6206 119.4048 119.8678 120.4926 123.0647 111.3904 125.5249 109.8032 110.6393 110.2801 108.407 108.4818 109.1769 110.575 109.8188 110.8551 108.4717 108.594 108.4608 120.8995 118.6427 120.4565 119.8521 118.6213 121.5263 119.6298 119.9861 120.3819 120.384 119.4089 120.2024 110.4036 105.9358 110.152 110.0164 110.1769 110.077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 61.3234 -174.259 -68.6025 57.1429 -66.3415 -174.0633 -152.6942 -9.485 -22.8465 120.3627 77.8203 -138.9706 80.7429 -156.6385 -38.3915 -0.4878 177.9655 112.1506 -73.3885 -55.6158 -174.6942 66.289 179.1637 -61.2153 59.6749 61.616 -178.7631 -57.8728 -63.3534 56.2676 177.1578 -61.4558 178.8736 59.0396 58.1752 -61.4954 178.6706 -177.3246 63.0047 -56.8292 -6.6804 178.8941 173.9272 -0.4984 144.7185 -36.8742 -35.8945 142.5128 1.8837 -178.5431 -177.5215 2.0518 -175.5447 4.6268 -1.1449 179.0266 -1.6091 178.9359 178.8254 -0.6296 1.4399 -179.3422 -178.7367 0.4812 -0.0729 -179.2846 179.3799 0.1682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00234 0.00263 0.00306 0.00365 0.00465 0.00714 0.00760 0.01172 0.01678 0.01735 0.01800 0.02118 0.02199 0.02243 0.02469 0.02737 0.02793 0.03079 0.03732 0.04391 0.04481 0.04485 0.04624 0.05771 0.06775 0.06934 0.07556 0.08515 0.08602 0.08760 0.09920 0.11001 0.11209 0.11630 0.12217 0.12239 0.12315 0.12489 0.12532 0.12590 0.12655 0.13673 0.13903 0.14267 0.14739 0.14913 0.16090 0.17145 0.18598 0.18727 0.18845 0.19039 0.19184 0.19436 0.19503 0.20053 0.21358 0.22634 0.24058 0.25204 0.26385 0.27948 0.28446 0.28960 0.29956 0.32110 0.32550 0.33302 0.33351 0.33503 0.33576 0.33748 0.34032 0.34150 0.34444 0.34627 0.34978 0.35421 0.35691 0.35991 0.36259 0.36528 0.36811 0.38950 0.39852 0.41722 0.43488 0.44814 0.46138 0.46743 0.47554 0.47627 0.51062 0.75589 0.83924 Angle between quadratic step and forces= 74.44 degrees. 1 2 0.00046771 0.00000019 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.67199 3.14304 3.03801 3.10866 2.77019 2.53498 2.60305 2.72253 2.29700 1.92512 1.90491 2.87671 2.86992 2.06416 2.65415 2.81859 2.64905 2.63363 2.06580 2.06070 2.06593 2.06535 2.06514 2.06364 2.62491 2.04527 2.62840 2.04351 2.63601 2.04732 2.04840 2.06517 2.05677 2.06459 2.02263 2.04461 2.02497 1.68328 1.84304 1.80093 2.05813 2.18316 2.10374 2.02895 2.03117 2.03416 1.90522 1.84178 1.87309 1.98530 1.91912 1.93439 2.12356 2.07180 2.08777 2.08401 2.09209 2.10299 2.14788 1.94413 2.19082 1.91643 1.93102 1.92475 1.89206 1.89336 1.90550 1.92990 1.91670 1.93479 1.89319 1.89532 1.89300 2.11009 2.07071 2.10236 2.09181 2.07033 2.12103 2.08793 2.09415 2.10106 2.10110 2.08408 2.09793 1.92691 1.84893 1.92251 1.92015 1.92295 1.92121 1.07029 -3.04139 -1.19734 0.99733 -1.15788 -3.03798 -2.66502 -0.16554 -0.39875 2.10072 1.35822 -2.42549 1.40923 -2.73386 -0.67006 -0.00851 3.10608 1.95740 -1.28087 -0.97068 -3.04899 1.15696 3.12700 -1.06841 1.04152 1.07540 -3.12000 -1.01007 -1.10573 0.98205 3.09199 -1.07261 3.12193 1.03044 1.01535 -1.07330 3.11839 -3.09490 1.09964 -0.99186 -0.11660 3.12229 3.03560 -0.00870 2.52581 -0.64358 -0.62648 2.48732 0.03288 -3.11616 -3.09833 0.03581 -3.06383 0.08075 -0.01998 3.12460 -0.02808 3.12302 3.12109 -0.01099 0.02513 -3.13011 -3.11954 0.00840 -0.00127 -3.12911 3.13077 0.00294 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00003 -0.00000 -0.00006 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00009 -0.00000 0.00007 0.00001 0.00005 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00032 0.00032 0.00033 -0.00012 -0.00008 -0.00012 -0.00029 -0.00008 -0.00032 -0.00011 -0.00031 -0.00010 0.00013 0.00014 0.00016 -0.00012 -0.00011 -0.00028 -0.00026 -0.00106 -0.00106 -0.00105 0.00017 0.00014 0.00015 0.00017 0.00014 0.00015 0.00015 0.00012 0.00013 0.00018 0.00020 0.00020 0.00017 0.00019 0.00019 0.00018 0.00019 0.00019 0.00014 0.00012 0.00005 0.00003 0.00012 0.00014 0.00021 0.00023 -0.00002 -0.00001 -0.00011 -0.00010 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00000 -0.00006 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00009 -0.00000 0.00007 0.00001 0.00005 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00032 0.00032 0.00033 -0.00012 -0.00008 -0.00012 -0.00029 -0.00008 -0.00032 -0.00011 -0.00031 -0.00010 0.00013 0.00014 0.00016 -0.00012 -0.00011 -0.00028 -0.00026 -0.00106 -0.00106 -0.00105 0.00017 0.00014 0.00015 0.00017 0.00014 0.00015 0.00015 0.00012 0.00013 0.00018 0.00020 0.00020 0.00017 0.00019 0.00019 0.00018 0.00019 0.00019 0.00014 0.00012 0.00005 0.00003 0.00012 0.00014 0.00021 0.00023 -0.00002 -0.00001 -0.00011 -0.00010 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 3.67197 3.14306 3.03803 3.10864 2.77018 2.53492 2.60305 2.72253 2.29703 1.92511 1.90490 2.87669 2.86992 2.06416 2.65414 2.81861 2.64907 2.63365 2.06580 2.06070 2.06593 2.06535 2.06514 2.06364 2.62491 2.04527 2.62839 2.04351 2.63603 2.04732 2.04840 2.06517 2.05677 2.06459 2.02259 2.04463 2.02495 1.68327 1.84309 1.80093 2.05815 2.18307 2.10374 2.02902 2.03118 2.03421 1.90520 1.84178 1.87309 1.98532 1.91911 1.93440 2.12359 2.07179 2.08776 2.08409 2.09202 2.10298 2.14789 1.94414 2.19080 1.91643 1.93101 1.92478 1.89204 1.89336 1.90549 1.92990 1.91670 1.93480 1.89318 1.89533 1.89299 2.11012 2.07070 2.10235 2.09184 2.07030 2.12104 2.08793 2.09415 2.10107 2.10108 2.08409 2.09794 1.92687 1.84891 1.92256 1.92017 1.92295 1.92118 1.07061 -3.04107 -1.19701 0.99721 -1.15796 -3.03810 -2.66531 -0.16562 -0.39906 2.10062 1.35791 -2.42560 1.40936 -2.73371 -0.66990 -0.00863 3.10598 1.95712 -1.28114 -0.97174 -3.05005 1.15591 3.12717 -1.06827 1.04168 1.07557 -3.11986 -1.00992 -1.10557 0.98218 3.09212 -1.07243 3.12213 1.03063 1.01552 -1.07311 3.11858 -3.09472 1.09983 -0.99166 -0.11646 3.12242 3.03565 -0.00866 2.52594 -0.64344 -0.62626 2.48754 0.03286 -3.11618 -3.09844 0.03571 -3.06388 0.08073 -0.02000 3.12460 -0.02809 3.12302 3.12108 -0.01100 0.02512 -3.13011 -3.11957 0.00838 -0.00125 -3.12909 3.13079 0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002443 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.079048e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1683.1172949361 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367147991 0.000000 1.943136 0.000000 6.869641 5.269191 0.000000 3.060109 1.663226 4.031032 0.000000 3.034966 1.607645 5.707978 2.439486 0.000000 5.306302 3.526359 2.248604 2.880069 3.928563 0.000000 3.047406 1.645035 4.978714 2.635126 2.548956 2.894264 0.000000 7.863201 6.100397 1.465920 5.057092 6.274846 2.705272 5.595916 0.000000 4.907352 3.707325 2.341722 2.402053 4.654670 2.410202 3.783424 3.717063 0.000000 3.653471 2.701397 3.579851 1.377474 3.788311 3.021802 3.297335 4.866685 1.404514 0.000000 5.578729 3.974959 1.341454 2.868389 4.557613 1.215522 3.667939 2.406265 1.491534 2.529257 0.000000 8.022719 6.165084 2.435399 5.129717 5.957310 3.174059 5.884518 1.522287 4.401871 5.270621 3.106724 0.000000 9.177693 7.495438 2.376392 6.357170 7.757711 4.110787 6.977717 1.518698 4.658571 5.950585 3.603277 2.546761 0.000000 5.856031 4.942496 2.779823 3.670337 6.009430 3.568317 4.972919 4.204980 1.401818 2.414349 2.501320 5.138780 4.725799 0.000000 3.598264 3.396830 4.715771 2.398283 4.630445 4.381963 4.212706 6.095665 2.429285 1.393657 3.805500 6.552946 7.032826 2.785165 0.000000 5.816845 5.350383 4.143185 4.164959 6.572747 4.769659 5.610879 5.581803 2.427844 2.790309 3.784921 6.452023 6.032919 1.389044 2.417233 0.000000 4.806647 4.703466 4.938919 3.665950 5.982893 5.092989 5.284985 6.392255 2.798785 2.409688 4.289835 7.060714 7.066657 2.406473 1.390887 1.394918 0.000000 3.551049 2.648331 6.381916 3.001263 1.440698 4.945666 3.928018 6.994024 5.325725 4.332150 5.368112 6.464515 8.432697 6.622849 4.969147 7.061274 6.340728 0.000000 7.714451 5.932986 2.072550 5.154075 6.142023 2.413784 5.153817 1.092306 3.950979 5.048806 2.531343 2.155363 2.163213 4.536122 6.326861 5.920921 6.689223 7.046849 0.000000 8.905462 7.004270 3.385007 6.100977 6.673333 3.967840 6.598721 2.154057 5.435248 6.311796 4.072156 1.093173 2.811104 6.146256 7.616937 7.483751 8.129071 7.199259 2.509413 0.000000 7.199542 5.302867 2.701777 4.407411 4.946632 2.657428 5.085629 2.162580 4.170217 4.796994 2.881485 1.090474 3.485978 5.160778 6.133825 6.426314 6.836886 5.463270 2.475468 1.771156 0.000000 8.332740 6.554208 2.685286 5.324205 6.331011 3.854998 6.512998 2.160144 4.559130 5.388570 3.513238 1.093244 2.789665 5.172549 6.560116 6.393262 6.998312 6.627444 3.062701 1.774236 1.779755 0.000000 9.467997 7.839068 2.632235 6.534263 8.075682 4.670244 7.531747 2.160461 4.811517 6.066137 3.967047 2.795436 1.092934 4.754320 7.047047 5.961331 7.003490 8.588951 3.070175 3.161747 3.787116 2.592905 0.000000 9.992287 8.236945 3.340863 7.196764 8.369986 4.774898 7.621388 2.150843 5.651913 6.908188 4.475010 2.809397 1.092826 5.793371 8.046937 7.113000 8.134178 9.062604 2.516783 2.631918 3.803060 3.153649 1.773590 0.000000 9.246952 7.675989 2.615860 6.581846 8.142213 4.318158 7.050700 2.163289 4.621622 5.996527 3.738015 3.489860 1.092029 4.446497 6.978052 5.698790 6.849890 8.916116 2.492967 3.807856 4.309301 3.784260 1.774306 1.772735 0.000000 6.840191 5.795515 2.487584 4.537814 6.774974 3.787376 5.624013 3.766142 2.142667 3.390354 2.680635 4.897585 3.982727 1.082312 3.867293 2.150562 3.391942 7.439701 4.137167 5.821709 5.135127 4.940117 4.016526 5.049030 3.556818 0.000000 2.968708 3.257373 5.648555 2.610608 4.441110 5.074361 4.374409 6.978098 3.398572 2.134357 4.662042 7.297032 7.998740 3.866210 1.081376 3.406031 2.162608 4.602362 7.181668 8.349757 6.765548 7.295452 8.008520 8.989373 7.998395 4.948152 0.000000 6.781635 6.411157 4.800074 5.248099 7.654956 5.676357 6.608370 6.183683 3.407212 3.873702 4.646585 7.154666 6.399772 2.146495 3.399861 1.083396 2.155969 8.132469 6.553469 8.152521 7.251394 7.046813 6.263399 7.475537 5.941380 2.479147 4.306018 0.000000 5.183524 5.433594 5.995117 4.537080 6.738861 6.158822 6.112905 7.454044 3.882733 3.388707 5.373757 8.116300 8.069822 3.390929 2.142476 2.154543 1.083965 6.994973 7.762195 9.189807 7.893850 8.007291 7.958259 9.147158 7.815171 4.292039 2.488713 2.488154 0.000000 3.925606 2.286124 4.122552 2.677584 2.957095 1.957116 1.018728 4.629890 3.308739 3.194850 2.869874 4.984815 6.010802 4.517808 4.333837 5.373124 5.291559 4.302844 4.142389 5.674078 4.250138 5.680332 6.614230 6.622961 6.099543 5.021365 4.714792 6.348297 6.227295 0.000000 3.070688 2.279413 5.585769 3.361042 3.383479 3.587810 1.008033 6.241367 4.245373 3.771297 4.282499 6.693364 7.540526 5.257401 4.466493 5.761559 5.412214 4.727115 5.720991 7.393659 5.962006 7.350760 8.142447 8.194042 7.484191 5.904351 4.595658 6.689311 6.149646 1.723924 0.000000 3.124044 2.885520 7.183983 3.455512 2.089910 5.748841 4.333045 7.913690 5.846930 4.676083 6.108820 7.471946 9.332433 7.061460 5.031209 7.306610 6.406080 1.092842 7.960938 8.245450 6.494268 7.605640 9.469296 10.014910 9.752861 7.966276 4.443497 8.356508 6.915282 4.897008 4.970004 0.000000 4.485513 3.526104 6.928339 3.933576 2.030090 5.456377 4.560904 7.348479 6.159863 5.288901 5.997474 6.638110 8.805976 7.495628 6.017986 8.032065 7.379012 1.088396 7.373855 7.243204 5.592366 6.824845 8.981316 9.330866 9.378827 8.242867 5.686296 9.105162 8.060573 4.866151 5.388032 1.786947 0.000000 3.974480 2.960488 5.815485 2.673213 2.086568 4.727380 4.294941 6.501231 4.824455 3.888003 4.932702 5.927638 7.867555 6.061842 4.524771 6.497809 5.832752 1.092532 6.714170 6.733175 5.004858 5.936772 7.904998 8.543333 8.388132 6.862105 4.252130 7.546528 6.506418 4.495690 5.150540 1.792087 1.787354 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8768,.2776,.4841;-2.2312,-.7503,.3785;2.9644,.0005,-.0756;-1.0335,-.1073,-.5798;-2.304,-2.1779,-.3572;1.2415,-1.0563,.9098;-1.5078,-1.1039,1.813;3.8554,-1.1264,.2165;.9275,1.1532,-.0005;-.4253,1.1117,-.3759;1.6878,-.0875,.3268;3.6351,-2.2192,-.8201;5.2595,-.5477,.2062;1.5666,2.3984,.0777;-1.1184,2.2883,-.6544;.8706,3.5743,-.1716;-.4742,3.5155,-.5373;-2.7664,-2.2773,-1.718;3.5955,-1.4974,1.2104;4.3056,-3.0593,-.6208;2.6076,-2.5825,-.7832;3.8456,-1.8383,-1.823;5.4977,-.1351,-.7775;5.985,-1.3314,.4379;5.3584,.2459,.9498;2.6153,2.4275,.3438;-2.1546,2.2201,-.9561;1.375,4.5297,-.0902;-1.0232,4.4267,-.7452;-.4983,-1.2379,1.7876;-1.8808,-.643,2.6283;-3.76,-1.833,-1.8162;-2.8106,-3.3416,-1.9416;-2.0636,-1.7814,-2.3916; 0.5067840 0.2343072 0.1792261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.42D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 9.10D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40191084027 -1524.40191084034 -0.000000000073 -1524.40191084 2 1.520190733898e+03 -6.958873350465e+03 2.231200125590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415014188 LenY= 1414736986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10518 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.86% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 2.15D+02 7.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 6.55D+01 1.75D+00. 102 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 6.01D-01 7.80D-02. 102 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 3.34D-03 4.24D-03. 102 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 1.24D-05 3.45D-04. 92 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.28D-08 1.36D-05. 38 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 2.88D-11 5.63D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 3.39D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 643 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.223 -5.509 211.703 5.435 -1.666 143.136 321.670 -15.303 318.317 11.971 -11.655 220.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44204.100S Wed Sep 4 22:30:49 2024 -88.79970 -77.19095 -19.18109 -19.16540 -19.15346 -19.12958 -14.31868 -10.32471 -10.26271 -10.24884 -10.22709 -10.20930 -10.19967 -10.19748 -10.19173 -10.18981 -10.17919 -10.17423 -7.88775 -6.67216 -5.85224 -5.84431 -5.84425 -4.83508 -4.83369 -4.83208 -1.12555 -1.09157 -1.04843 -1.03781 -0.90206 -0.87912 -0.81920 -0.78141 -0.76993 -0.73690 -0.71113 -0.70279 -0.67840 -0.64372 -0.63078 -0.58984 -0.57365 -0.55304 -0.53785 -0.53073 -0.51245 -0.50612 -0.48892 -0.48613 -0.48087 -0.46968 -0.46236 -0.45274 -0.44908 -0.44161 -0.43078 -0.41749 -0.40894 -0.40746 -0.39217 -0.38651 -0.38111 -0.37613 -0.37293 -0.35412 -0.35184 -0.33936 -0.32306 -0.32216 -0.30271 -0.29729 -0.27809 -0.26288 -0.24228 -0.23731 -0.06228 -0.02982 -0.00622 0.00509 0.00608 0.01139 0.01626 0.02197 0.02394 0.02692 0.03696 0.03855 0.03933 0.04214 0.05052 0.05197 0.05407 0.05784 0.06104 0.06502 0.06708 0.07179 0.07447 0.07961 0.08226 0.08916 0.09473 0.09542 0.09858 0.10184 0.10417 0.11206 0.11314 0.11778 0.11836 0.12223 0.12722 0.13087 0.13334 0.13545 0.13758 0.14572 0.14791 0.15147 0.15512 0.16038 0.16351 0.16747 0.17074 0.17910 0.18078 0.18339 0.18567 0.19057 0.19335 0.19566 0.20076 0.20443 0.20790 0.21098 0.21633 0.21991 0.22061 0.22329 0.22466 0.22995 0.23228 0.23823 0.24202 0.24464 0.24621 0.24780 0.25040 0.25393 0.25694 0.26485 0.26706 0.26927 0.27467 0.28476 0.28588 0.28955 0.29510 0.30032 0.30618 0.30976 0.31718 0.31800 0.32434 0.32863 0.33053 0.33472 0.34233 0.34795 0.35050 0.35472 0.36374 0.36749 0.37178 0.37651 0.37898 0.39038 0.39178 0.40062 0.40329 0.40807 0.41036 0.42374 0.42894 0.44046 0.45087 0.45448 0.46106 0.47100 0.47502 0.49152 0.50563 0.51334 0.51751 0.52396 0.52935 0.53464 0.54189 0.54922 0.55473 0.55687 0.56731 0.56906 0.57750 0.58529 0.58984 0.60288 0.61045 0.61746 0.62054 0.63308 0.63553 0.64500 0.65220 0.66055 0.66942 0.67226 0.67558 0.68201 0.68774 0.69095 0.69578 0.70545 0.71180 0.71672 0.72313 0.73091 0.73679 0.73879 0.75671 0.76338 0.77057 0.77438 0.78563 0.80311 0.80980 0.81092 0.82098 0.83118 0.83290 0.84335 0.85512 0.86203 0.86516 0.86948 0.87847 0.88701 0.90172 0.91609 0.92232 0.92928 0.93170 0.94610 0.95892 0.96388 0.98562 0.99773 0.99903 1.01161 1.01212 1.02303 1.03433 1.04105 1.04562 1.06663 1.08491 1.10011 1.12075 1.12721 1.13083 1.14584 1.15444 1.16936 1.18395 1.19912 1.20996 1.22059 1.23932 1.24856 1.26535 1.27312 1.27939 1.30810 1.31053 1.31660 1.32033 1.33687 1.34845 1.40593 1.41767 1.41938 1.43436 1.44513 1.44973 1.45089 1.45764 1.47026 1.48718 1.49723 1.50984 1.51481 1.53013 1.53814 1.54172 1.55096 1.55891 1.56482 1.57038 1.57407 1.57785 1.58400 1.58983 1.59033 1.61540 1.63372 1.64290 1.65265 1.66741 1.67313 1.67934 1.68704 1.69427 1.70712 1.72291 1.73241 1.73745 1.73812 1.75762 1.76847 1.77599 1.78661 1.79430 1.80697 1.81493 1.81970 1.82979 1.85393 1.85673 1.88581 1.89200 1.90853 1.91549 1.91809 1.92985 1.94201 1.94833 1.95233 1.95787 1.97906 1.98269 2.00436 2.01198 2.01642 2.03198 2.03764 2.05295 2.06647 2.08349 2.10473 2.11225 2.13680 2.14675 2.15771 2.18635 2.22022 2.25839 2.25899 2.27830 2.30444 2.32808 2.35619 2.36532 2.38617 2.40093 2.43623 2.45188 2.46165 2.46819 2.47529 2.49039 2.49457 2.49644 2.51337 2.51590 2.52293 2.53936 2.55215 2.56826 2.57141 2.59124 2.59397 2.62608 2.63577 2.65705 2.66499 2.68632 2.68702 2.70220 2.70878 2.71493 2.72165 2.72807 2.75412 2.75762 2.78072 2.78879 2.80135 2.80591 2.81806 2.83320 2.85927 2.86700 2.88130 2.88521 2.90329 2.91076 2.92866 2.94168 2.95892 2.98388 2.99008 3.00468 3.02820 3.05680 3.07573 3.08428 3.09565 3.10695 3.12051 3.13144 3.13834 3.16407 3.20767 3.22313 3.23262 3.30561 3.33470 3.34826 3.37192 3.38807 3.40207 3.42991 3.53099 3.53650 3.57627 3.63046 3.68819 3.76631 3.77666 3.78609 3.79352 3.81187 3.83278 3.83901 3.94190 3.98875 4.01512 4.02194 4.04215 4.10316 4.15855 4.17912 4.19829 4.28846 4.31170 4.33937 4.75959 4.83097 5.04201 5.07932 5.09129 5.10222 5.11518 5.21466 5.32747 5.36369 5.48463 5.62291 5.69302 5.90355 7.20672 7.96829 13.96371 14.00751 14.05251 17.38025 17.39644 17.49633 23.59386 23.79732 23.85246 23.90358 23.92697 23.94587 23.95540 23.96761 24.03749 24.08033 24.17482 35.57469 49.89771 49.91098 49.95354 50.00635 163.32440 189.16208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173911 -0.139905 0.096945 -0.193796 -0.060759 -0.277183 -0.501268 -0.077822 1.155253 -0.242729 -0.522368 -0.299295 -0.548596 -0.165091 -0.125882 -0.439187 -0.027292 -0.282359 0.168755 0.143676 0.171494 0.149451 0.156394 0.151162 0.146310 0.146020 0.172552 0.130832 0.137145 0.348995 0.282620 0.188601 0.159780 0.171460 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O N C C C C C C C C C C C -0.173911 -0.139905 0.096945 -0.193796 -0.060759 -0.277183 0.130347 0.090933 1.155253 -0.242729 -0.522368 0.165325 -0.094730 -0.019071 0.046669 -0.308355 0.109853 0.237482 0.00000 1.98004701e+00 3.76406092e-01 -3.76075163e-01 2.31223264e+02 -5.50904005e+00 2.11702945e+02 5.43486775e+00 -1.66559274e+00 1.43135657e+02 -3.7620 -0.0029 -0.0029 -0.0023 0.9592 2.1553 20.1601 37.1558 57.4556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1297 37.1527 57.4548 61.3362 83.5604 89.9642 110.6484 118.2257 136.4895 154.0574 172.6447 190.3768 223.0909 235.9040 243.6716 264.5127 272.2613 292.3918 317.2097 329.2432 386.3730 388.7979 408.0297 420.6315 440.8339 466.7840 485.0378 505.3819 555.6802 578.5429 585.8175 617.7473 667.2860 721.5870 723.9603 777.2286 799.9657 804.8373 828.7604 864.2309 891.3676 901.9730 926.4905 946.6027 947.5797 960.4261 975.7402 1003.7020 1047.4970 1062.2418 1066.4495 1105.3075 1133.9342 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EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isocarbophos CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter 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7.960938 8.245450 6.494268 7.605640 9.469296 10.014910 9.752861 7.966276 4.443497 8.356508 6.915282 4.897008 4.970004 0.000000 4.485513 3.526104 6.928339 3.933576 2.030090 5.456377 4.560904 7.348479 6.159863 5.288901 5.997474 6.638110 8.805976 7.495628 6.017986 8.032065 7.379012 1.088396 7.373855 7.243204 5.592366 6.824845 8.981316 9.330866 9.378827 8.242867 5.686296 9.105162 8.060573 4.866151 5.388032 1.786947 0.000000 3.974480 2.960488 5.815485 2.673213 2.086568 4.727380 4.294941 6.501231 4.824455 3.888003 4.932702 5.927638 7.867555 6.061842 4.524771 6.497809 5.832752 1.092532 6.714170 6.733175 5.004858 5.936772 7.904998 8.543333 8.388132 6.862105 4.252130 7.546528 6.506418 4.495690 5.150540 1.792087 1.787354 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8768,.2776,.4841;-2.2312,-.7503,.3785;2.9644,.0005,-.0756;-1.0335,-.1073,-.5798;-2.304,-2.1779,-.3572;1.2415,-1.0563,.9098;-1.5078,-1.1039,1.813;3.8554,-1.1264,.2165;.9275,1.1532,-.0005;-.4253,1.1117,-.3759;1.6878,-.0875,.3268;3.6351,-2.2192,-.8201;5.2595,-.5477,.2062;1.5666,2.3984,.0777;-1.1184,2.2883,-.6544;.8706,3.5743,-.1716;-.4742,3.5155,-.5373;-2.7664,-2.2773,-1.718;3.5955,-1.4974,1.2104;4.3056,-3.0593,-.6208;2.6076,-2.5825,-.7832;3.8456,-1.8383,-1.823;5.4977,-.1351,-.7775;5.985,-1.3314,.4379;5.3584,.2459,.9498;2.6153,2.4275,.3438;-2.1546,2.2201,-.9561;1.375,4.5297,-.0902;-1.0232,4.4267,-.7452;-.4983,-1.2379,1.7876;-1.8808,-.643,2.6283;-3.76,-1.833,-1.8162;-2.8106,-3.3416,-1.9416;-2.0636,-1.7814,-2.3916; 0.5067840 0.2343072 0.1792261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.42D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 9.10D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40191084015 -1524.40191084014 0.000000000005 -1524.40191084 2 1.520190733908e+03 -6.958873351092e+03 2.231200126207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415014188 LenY= 1414736986 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. PT552.700S Wed Sep 4 22:31:58 2024 -88.79970 -77.19095 -19.18109 -19.16540 -19.15346 -19.12958 -14.31868 -10.32471 -10.26271 -10.24884 -10.22709 -10.20930 -10.19967 -10.19748 -10.19173 -10.18981 -10.17919 -10.17423 -7.88775 -6.67216 -5.85224 -5.84431 -5.84425 -4.83508 -4.83369 -4.83208 -1.12555 -1.09157 -1.04843 -1.03781 -0.90206 -0.87912 -0.81920 -0.78141 -0.76993 -0.73690 -0.71113 -0.70279 -0.67840 -0.64372 -0.63078 -0.58984 -0.57365 -0.55304 -0.53785 -0.53073 -0.51245 -0.50612 -0.48892 -0.48613 -0.48087 -0.46968 -0.46236 -0.45274 -0.44908 -0.44161 -0.43078 -0.41749 -0.40894 -0.40746 -0.39217 -0.38651 -0.38111 -0.37613 -0.37293 -0.35412 -0.35184 -0.33936 -0.32306 -0.32216 -0.30271 -0.29729 -0.27809 -0.26288 -0.24228 -0.23731 -0.06228 -0.02982 -0.00622 0.00509 0.00608 0.01139 0.01626 0.02197 0.02394 0.02692 0.03696 0.03855 0.03933 0.04214 0.05052 0.05197 0.05407 0.05784 0.06104 0.06502 0.06708 0.07179 0.07447 0.07961 0.08226 0.08916 0.09473 0.09542 0.09858 0.10184 0.10417 0.11206 0.11314 0.11778 0.11836 0.12223 0.12722 0.13087 0.13334 0.13545 0.13758 0.14572 0.14791 0.15147 0.15512 0.16038 0.16351 0.16747 0.17074 0.17910 0.18078 0.18339 0.18567 0.19057 0.19335 0.19566 0.20076 0.20443 0.20790 0.21098 0.21633 0.21991 0.22061 0.22329 0.22466 0.22995 0.23228 0.23823 0.24202 0.24464 0.24621 0.24780 0.25040 0.25393 0.25694 0.26485 0.26706 0.26927 0.27467 0.28476 0.28588 0.28955 0.29510 0.30032 0.30618 0.30976 0.31718 0.31800 0.32434 0.32863 0.33053 0.33472 0.34233 0.34795 0.35050 0.35472 0.36374 0.36749 0.37178 0.37651 0.37898 0.39038 0.39178 0.40062 0.40329 0.40807 0.41036 0.42374 0.42894 0.44046 0.45087 0.45448 0.46106 0.47100 0.47502 0.49152 0.50563 0.51334 0.51751 0.52396 0.52935 0.53464 0.54189 0.54922 0.55473 0.55687 0.56731 0.56906 0.57750 0.58529 0.58984 0.60288 0.61045 0.61746 0.62054 0.63308 0.63553 0.64500 0.65220 0.66055 0.66942 0.67226 0.67558 0.68201 0.68774 0.69095 0.69578 0.70545 0.71180 0.71672 0.72313 0.73091 0.73679 0.73879 0.75671 0.76338 0.77057 0.77438 0.78563 0.80311 0.80980 0.81092 0.82098 0.83118 0.83290 0.84335 0.85512 0.86203 0.86516 0.86948 0.87847 0.88701 0.90172 0.91609 0.92232 0.92928 0.93170 0.94610 0.95892 0.96388 0.98562 0.99773 0.99903 1.01161 1.01212 1.02303 1.03433 1.04105 1.04562 1.06663 1.08491 1.10011 1.12075 1.12721 1.13083 1.14584 1.15444 1.16936 1.18395 1.19912 1.20996 1.22059 1.23932 1.24856 1.26535 1.27312 1.27939 1.30810 1.31053 1.31660 1.32033 1.33687 1.34845 1.40593 1.41767 1.41938 1.43436 1.44513 1.44973 1.45089 1.45764 1.47026 1.48718 1.49723 1.50984 1.51481 1.53013 1.53814 1.54172 1.55096 1.55891 1.56482 1.57038 1.57407 1.57785 1.58400 1.58983 1.59033 1.61540 1.63372 1.64290 1.65265 1.66741 1.67313 1.67934 1.68704 1.69427 1.70712 1.72291 1.73241 1.73745 1.73812 1.75762 1.76847 1.77599 1.78661 1.79430 1.80697 1.81493 1.81970 1.82979 1.85393 1.85673 1.88581 1.89200 1.90853 1.91549 1.91809 1.92985 1.94201 1.94833 1.95233 1.95787 1.97906 1.98269 2.00436 2.01198 2.01642 2.03198 2.03764 2.05295 2.06647 2.08349 2.10473 2.11225 2.13680 2.14675 2.15771 2.18635 2.22022 2.25839 2.25899 2.27830 2.30444 2.32808 2.35619 2.36532 2.38617 2.40093 2.43623 2.45188 2.46165 2.46819 2.47529 2.49039 2.49457 2.49644 2.51337 2.51590 2.52293 2.53936 2.55215 2.56826 2.57141 2.59124 2.59397 2.62608 2.63577 2.65705 2.66499 2.68632 2.68702 2.70220 2.70878 2.71493 2.72165 2.72807 2.75412 2.75762 2.78072 2.78879 2.80135 2.80591 2.81806 2.83320 2.85927 2.86700 2.88130 2.88521 2.90329 2.91076 2.92866 2.94168 2.95892 2.98388 2.99008 3.00468 3.02820 3.05680 3.07573 3.08428 3.09565 3.10695 3.12051 3.13144 3.13834 3.16407 3.20767 3.22313 3.23262 3.30561 3.33470 3.34826 3.37192 3.38807 3.40207 3.42991 3.53099 3.53650 3.57627 3.63046 3.68819 3.76631 3.77666 3.78609 3.79352 3.81187 3.83278 3.83901 3.94190 3.98875 4.01512 4.02194 4.04215 4.10316 4.15855 4.17912 4.19829 4.28846 4.31170 4.33937 4.75959 4.83097 5.04201 5.07932 5.09129 5.10222 5.11518 5.21466 5.32747 5.36369 5.48463 5.62291 5.69302 5.90355 7.20672 7.96829 13.96371 14.00751 14.05251 17.38025 17.39644 17.49633 23.59386 23.79732 23.85246 23.90358 23.92697 23.94587 23.95540 23.96761 24.03749 24.08033 24.17482 35.57469 49.89771 49.91098 49.95354 50.00635 163.32440 189.16208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173911 -0.139905 0.096945 -0.193796 -0.060759 -0.277183 -0.501268 -0.077822 1.155253 -0.242729 -0.522368 -0.299295 -0.548596 -0.165091 -0.125882 -0.439187 -0.027292 -0.282359 0.168755 0.143676 0.171494 0.149451 0.156394 0.151162 0.146310 0.146020 0.172552 0.130832 0.137145 0.348995 0.282620 0.188601 0.159780 0.171460 -0.00000 5.0328 0.9567 -0.9559 5.2113 -122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555 -4.1653 3.8274 0.3379 -1.8431 7.2939 4.0555 126.7307 17.9029 12.2847 8.5234 -29.9167 -15.1763 -11.1541 -21.3828 -20.1737 -5.7357 -5424.9480 -2180.2774 -548.7068 -58.3764 120.1067 12.1789 15.2456 0.6075 16.4418 -1220.7616 -977.2966 -511.8326 33.4183 61.6576 23.9629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction isocarbophos CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4019108 RMSD=2.013e-09 Dipole=1.9702623,0.378481,-0.4225151 Quadrupole=-2.3970087,0.8480902,1.5489185,-2.6857268,5.2569378,3.1575987 PG=C01[X(C11H16N1O4P1S1)] 0 -3.7888782474 0.3152883745 0.9195846312 0 -2.2514048232 -0.6950669843 0.2941782825 0 2.9391390311 -0.1121287581 -0.4006662843 0 -1.0800596632 0.1808935711 -0.4976333017 0 -2.5038793452 -1.7624922224 -0.8811440676 0 1.21238346 -1.3556435863 0.3261129532 0 -1.452877183 -1.5730627412 1.4333077744 0 3.749250095 -1.3153434471 -0.6125986506 0 1.0213451037 1.0465316586 0.2799458352 0 -0.3548554317 1.2136571373 0.0545560824 0 1.6945002501 -0.2685292799 0.0746370695 0 3.3560218303 -1.9556473176 -1.9365100072 0 5.1931128189 -0.8469288344 -0.5647120395 0 1.7698720719 2.146666697 0.7209713841 0 -0.9629993489 2.4478837807 0.2761977541 0 1.1610019513 3.3700951195 0.9698556646 0 -0.2080751346 3.5171330307 0.7466904114 0 -3.0767224225 -1.3474829424 -2.1362257665 0 3.5355977817 -2.0004334524 0.2108925634 0 3.9647036988 -2.8465090004 -2.1122902009 0 2.3068397316 -2.2525893612 -1.9232373775 0 3.5206805063 -1.2554356666 -2.7597800449 0 5.3895340224 -0.1255756027 -1.3619400086 0 5.8638298992 -1.6996215454 -0.6963239148 0 5.4172721576 -0.3754747902 0.3944603872 0 2.83452468 2.0230433024 0.871407553 0 -2.0213698759 2.5469522185 0.0776725274 0 1.7508543378 4.2058047051 1.3268003552 0 -0.6905782982 4.4709362544 0.9267720169 0 -0.4636643096 -1.7433316076 1.2593151016 0 -1.7206038018 -1.4121837679 2.3917283868 0 -4.0327699904 -0.8445436454 -1.9709094235 0 -3.2297866055 -2.2590842757 -2.7108218828 0 -2.3876651147 -0.683269646 -2.6631485098 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7889,.3153,.9196;-2.2514,-.6951,.2942;2.9391,-.1121,-.4007;-1.0801,.1809,-.4976;-2.5039,-1.7625,-.8811;1.2124,-1.3556,.3261;-1.4529,-1.5731,1.4333;3.7492,-1.3153,-.6126;1.0213,1.0465,.2799;-.3549,1.2137,.0546;1.6945,-.2685,.0746;3.356,-1.9556,-1.9365;5.1931,-.8469,-.5647;1.7699,2.1467,.721;-.963,2.4479,.2762;1.161,3.3701,.9699;-.2081,3.5171,.7467;-3.0767,-1.3475,-2.1362;3.5356,-2.0004,.2109;3.9647,-2.8465,-2.1123;2.3068,-2.2526,-1.9232;3.5207,-1.2554,-2.7598;5.3895,-.1256,-1.3619;5.8638,-1.6996,-.6963;5.4173,-.3755,.3945;2.8345,2.023,.8714;-2.0214,2.547,.0777;1.7509,4.2058,1.3268;-.6906,4.4709,.9268;-.4637,-1.7433,1.2593;-1.7206,-1.4122,2.3917;-4.0328,-.8445,-1.9709;-3.2298,-2.2591,-2.7108;-2.3877,-.6833,-2.6631; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isocarbophos CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1683.1172949361 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367147991 0.000000 1.943136 0.000000 6.869641 5.269191 0.000000 3.060109 1.663226 4.031032 0.000000 3.034966 1.607645 5.707978 2.439486 0.000000 5.306302 3.526359 2.248604 2.880069 3.928563 0.000000 3.047406 1.645035 4.978714 2.635126 2.548956 2.894264 0.000000 7.863201 6.100397 1.465920 5.057092 6.274846 2.705272 5.595916 0.000000 4.907352 3.707325 2.341722 2.402053 4.654670 2.410202 3.783424 3.717063 0.000000 3.653471 2.701397 3.579851 1.377474 3.788311 3.021802 3.297335 4.866685 1.404514 0.000000 5.578729 3.974959 1.341454 2.868389 4.557613 1.215522 3.667939 2.406265 1.491534 2.529257 0.000000 8.022719 6.165084 2.435399 5.129717 5.957310 3.174059 5.884518 1.522287 4.401871 5.270621 3.106724 0.000000 9.177693 7.495438 2.376392 6.357170 7.757711 4.110787 6.977717 1.518698 4.658571 5.950585 3.603277 2.546761 0.000000 5.856031 4.942496 2.779823 3.670337 6.009430 3.568317 4.972919 4.204980 1.401818 2.414349 2.501320 5.138780 4.725799 0.000000 3.598264 3.396830 4.715771 2.398283 4.630445 4.381963 4.212706 6.095665 2.429285 1.393657 3.805500 6.552946 7.032826 2.785165 0.000000 5.816845 5.350383 4.143185 4.164959 6.572747 4.769659 5.610879 5.581803 2.427844 2.790309 3.784921 6.452023 6.032919 1.389044 2.417233 0.000000 4.806647 4.703466 4.938919 3.665950 5.982893 5.092989 5.284985 6.392255 2.798785 2.409688 4.289835 7.060714 7.066657 2.406473 1.390887 1.394918 0.000000 3.551049 2.648331 6.381916 3.001263 1.440698 4.945666 3.928018 6.994024 5.325725 4.332150 5.368112 6.464515 8.432697 6.622849 4.969147 7.061274 6.340728 0.000000 7.714451 5.932986 2.072550 5.154075 6.142023 2.413784 5.153817 1.092306 3.950979 5.048806 2.531343 2.155363 2.163213 4.536122 6.326861 5.920921 6.689223 7.046849 0.000000 8.905462 7.004270 3.385007 6.100977 6.673333 3.967840 6.598721 2.154057 5.435248 6.311796 4.072156 1.093173 2.811104 6.146256 7.616937 7.483751 8.129071 7.199259 2.509413 0.000000 7.199542 5.302867 2.701777 4.407411 4.946632 2.657428 5.085629 2.162580 4.170217 4.796994 2.881485 1.090474 3.485978 5.160778 6.133825 6.426314 6.836886 5.463270 2.475468 1.771156 0.000000 8.332740 6.554208 2.685286 5.324205 6.331011 3.854998 6.512998 2.160144 4.559130 5.388570 3.513238 1.093244 2.789665 5.172549 6.560116 6.393262 6.998312 6.627444 3.062701 1.774236 1.779755 0.000000 9.467997 7.839068 2.632235 6.534263 8.075682 4.670244 7.531747 2.160461 4.811517 6.066137 3.967047 2.795436 1.092934 4.754320 7.047047 5.961331 7.003490 8.588951 3.070175 3.161747 3.787116 2.592905 0.000000 9.992287 8.236945 3.340863 7.196764 8.369986 4.774898 7.621388 2.150843 5.651913 6.908188 4.475010 2.809397 1.092826 5.793371 8.046937 7.113000 8.134178 9.062604 2.516783 2.631918 3.803060 3.153649 1.773590 0.000000 9.246952 7.675989 2.615860 6.581846 8.142213 4.318158 7.050700 2.163289 4.621622 5.996527 3.738015 3.489860 1.092029 4.446497 6.978052 5.698790 6.849890 8.916116 2.492967 3.807856 4.309301 3.784260 1.774306 1.772735 0.000000 6.840191 5.795515 2.487584 4.537814 6.774974 3.787376 5.624013 3.766142 2.142667 3.390354 2.680635 4.897585 3.982727 1.082312 3.867293 2.150562 3.391942 7.439701 4.137167 5.821709 5.135127 4.940117 4.016526 5.049030 3.556818 0.000000 2.968708 3.257373 5.648555 2.610608 4.441110 5.074361 4.374409 6.978098 3.398572 2.134357 4.662042 7.297032 7.998740 3.866210 1.081376 3.406031 2.162608 4.602362 7.181668 8.349757 6.765548 7.295452 8.008520 8.989373 7.998395 4.948152 0.000000 6.781635 6.411157 4.800074 5.248099 7.654956 5.676357 6.608370 6.183683 3.407212 3.873702 4.646585 7.154666 6.399772 2.146495 3.399861 1.083396 2.155969 8.132469 6.553469 8.152521 7.251394 7.046813 6.263399 7.475537 5.941380 2.479147 4.306018 0.000000 5.183524 5.433594 5.995117 4.537080 6.738861 6.158822 6.112905 7.454044 3.882733 3.388707 5.373757 8.116300 8.069822 3.390929 2.142476 2.154543 1.083965 6.994973 7.762195 9.189807 7.893850 8.007291 7.958259 9.147158 7.815171 4.292039 2.488713 2.488154 0.000000 3.925606 2.286124 4.122552 2.677584 2.957095 1.957116 1.018728 4.629890 3.308739 3.194850 2.869874 4.984815 6.010802 4.517808 4.333837 5.373124 5.291559 4.302844 4.142389 5.674078 4.250138 5.680332 6.614230 6.622961 6.099543 5.021365 4.714792 6.348297 6.227295 0.000000 3.070688 2.279413 5.585769 3.361042 3.383479 3.587810 1.008033 6.241367 4.245373 3.771297 4.282499 6.693364 7.540526 5.257401 4.466493 5.761559 5.412214 4.727115 5.720991 7.393659 5.962006 7.350760 8.142447 8.194042 7.484191 5.904351 4.595658 6.689311 6.149646 1.723924 0.000000 3.124044 2.885520 7.183983 3.455512 2.089910 5.748841 4.333045 7.913690 5.846930 4.676083 6.108820 7.471946 9.332433 7.061460 5.031209 7.306610 6.406080 1.092842 7.960938 8.245450 6.494268 7.605640 9.469296 10.014910 9.752861 7.966276 4.443497 8.356508 6.915282 4.897008 4.970004 0.000000 4.485513 3.526104 6.928339 3.933576 2.030090 5.456377 4.560904 7.348479 6.159863 5.288901 5.997474 6.638110 8.805976 7.495628 6.017986 8.032065 7.379012 1.088396 7.373855 7.243204 5.592366 6.824845 8.981316 9.330866 9.378827 8.242867 5.686296 9.105162 8.060573 4.866151 5.388032 1.786947 0.000000 3.974480 2.960488 5.815485 2.673213 2.086568 4.727380 4.294941 6.501231 4.824455 3.888003 4.932702 5.927638 7.867555 6.061842 4.524771 6.497809 5.832752 1.092532 6.714170 6.733175 5.004858 5.936772 7.904998 8.543333 8.388132 6.862105 4.252130 7.546528 6.506418 4.495690 5.150540 1.792087 1.787354 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8768,.2776,.4841;-2.2312,-.7503,.3785;2.9644,.0005,-.0756;-1.0335,-.1073,-.5798;-2.304,-2.1779,-.3572;1.2415,-1.0563,.9098;-1.5078,-1.1039,1.813;3.8554,-1.1264,.2165;.9275,1.1532,-.0005;-.4253,1.1117,-.3759;1.6878,-.0875,.3268;3.6351,-2.2192,-.8201;5.2595,-.5477,.2062;1.5666,2.3984,.0777;-1.1184,2.2883,-.6544;.8706,3.5743,-.1716;-.4742,3.5155,-.5373;-2.7664,-2.2773,-1.718;3.5955,-1.4974,1.2104;4.3056,-3.0593,-.6208;2.6076,-2.5825,-.7832;3.8456,-1.8383,-1.823;5.4977,-.1351,-.7775;5.985,-1.3314,.4379;5.3584,.2459,.9498;2.6153,2.4275,.3438;-2.1546,2.2201,-.9561;1.375,4.5297,-.0902;-1.0232,4.4267,-.7452;-.4983,-1.2379,1.7876;-1.8808,-.643,2.6283;-3.76,-1.833,-1.8162;-2.8106,-3.3416,-1.9416;-2.0636,-1.7814,-2.3916; 0.5067840 0.2343072 0.1792261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.42D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 9.10D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40191084015 -1524.40191084025 -0.000000000103 -1524.40191084 2 1.520190733908e+03 -6.958873351092e+03 2.231200126207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415014188 LenY= 1414736986 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 4.1457 299.06 0.0066 0.000 76 77 0.69989 -1524.24955762 2 Singlet-A 4.2931 288.80 0.0051 0.000 75 77 0.70124 3 Singlet-A 4.7275 262.26 0.0416 0.000 73 77 -0.10500 73 78 0.20874 74 77 0.64608 76 78 -0.10240 4 Singlet-A 4.9817 248.88 0.0297 0.000 76 78 0.68902 5 Singlet-A 5.0638 244.85 0.0231 0.000 71 77 -0.32779 72 77 -0.39279 73 77 0.40121 75 78 0.17398 6 Singlet-A 5.1116 242.55 0.0052 0.000 71 77 0.10368 72 77 0.12031 75 78 0.67618 7 Singlet-A 5.4058 229.35 0.1067 0.000 71 77 0.32697 72 77 0.25381 73 77 0.44080 74 77 0.15503 74 78 -0.30519 8 Singlet-A 5.6857 218.06 0.0213 0.000 76 79 0.53988 76 80 0.34833 76 81 0.24148 76 82 0.11426 9 Singlet-A 5.7589 215.29 0.0142 0.000 71 77 -0.48024 72 77 0.48605 73 78 0.11722 10 Singlet-A 5.8300 212.66 0.0412 0.000 75 79 0.53651 75 80 0.35182 75 81 0.24885 PT18433.900S Wed Sep 4 23:10:57 2024 -88.79970 -77.19095 -19.18109 -19.16540 -19.15346 -19.12958 -14.31868 -10.32471 -10.26271 -10.24884 -10.22709 -10.20930 -10.19967 -10.19748 -10.19173 -10.18981 -10.17919 -10.17423 -7.88775 -6.67216 -5.85224 -5.84431 -5.84425 -4.83508 -4.83369 -4.83208 -1.12555 -1.09157 -1.04843 -1.03781 -0.90206 -0.87912 -0.81920 -0.78141 -0.76993 -0.73690 -0.71113 -0.70279 -0.67840 -0.64372 -0.63078 -0.58984 -0.57365 -0.55304 -0.53785 -0.53073 -0.51245 -0.50612 -0.48892 -0.48613 -0.48087 -0.46968 -0.46236 -0.45274 -0.44908 -0.44161 -0.43078 -0.41749 -0.40894 -0.40746 -0.39217 -0.38651 -0.38111 -0.37613 -0.37293 -0.35412 -0.35184 -0.33936 -0.32306 -0.32216 -0.30271 -0.29729 -0.27809 -0.26288 -0.24228 -0.23731 -0.06228 -0.02982 -0.00622 0.00509 0.00608 0.01139 0.01626 0.02197 0.02394 0.02692 0.03696 0.03855 0.03933 0.04214 0.05052 0.05197 0.05407 0.05784 0.06104 0.06502 0.06708 0.07179 0.07447 0.07961 0.08226 0.08916 0.09473 0.09542 0.09858 0.10184 0.10417 0.11206 0.11314 0.11778 0.11836 0.12223 0.12722 0.13087 0.13334 0.13545 0.13758 0.14572 0.14791 0.15147 0.15512 0.16038 0.16351 0.16747 0.17074 0.17910 0.18078 0.18339 0.18567 0.19057 0.19335 0.19566 0.20076 0.20443 0.20790 0.21098 0.21633 0.21991 0.22061 0.22329 0.22466 0.22995 0.23228 0.23823 0.24202 0.24464 0.24621 0.24780 0.25040 0.25393 0.25694 0.26485 0.26706 0.26927 0.27467 0.28476 0.28588 0.28955 0.29510 0.30032 0.30618 0.30976 0.31718 0.31800 0.32434 0.32863 0.33053 0.33472 0.34233 0.34795 0.35050 0.35472 0.36374 0.36749 0.37178 0.37651 0.37898 0.39038 0.39178 0.40062 0.40329 0.40807 0.41036 0.42374 0.42894 0.44046 0.45087 0.45448 0.46106 0.47100 0.47502 0.49152 0.50563 0.51334 0.51751 0.52396 0.52935 0.53464 0.54189 0.54922 0.55473 0.55687 0.56731 0.56906 0.57750 0.58529 0.58984 0.60288 0.61045 0.61746 0.62054 0.63308 0.63553 0.64500 0.65220 0.66055 0.66942 0.67226 0.67558 0.68201 0.68774 0.69095 0.69578 0.70545 0.71180 0.71672 0.72313 0.73091 0.73679 0.73879 0.75671 0.76338 0.77057 0.77438 0.78563 0.80311 0.80980 0.81092 0.82098 0.83118 0.83290 0.84335 0.85512 0.86203 0.86516 0.86948 0.87847 0.88701 0.90172 0.91609 0.92232 0.92928 0.93170 0.94610 0.95892 0.96388 0.98562 0.99773 0.99903 1.01161 1.01212 1.02303 1.03433 1.04105 1.04562 1.06663 1.08491 1.10011 1.12075 1.12721 1.13083 1.14584 1.15444 1.16936 1.18395 1.19912 1.20996 1.22059 1.23932 1.24856 1.26535 1.27312 1.27939 1.30810 1.31053 1.31660 1.32033 1.33687 1.34845 1.40593 1.41767 1.41938 1.43436 1.44513 1.44973 1.45089 1.45764 1.47026 1.48718 1.49723 1.50984 1.51481 1.53013 1.53814 1.54172 1.55096 1.55891 1.56482 1.57038 1.57407 1.57785 1.58400 1.58983 1.59033 1.61540 1.63372 1.64290 1.65265 1.66741 1.67313 1.67934 1.68704 1.69427 1.70712 1.72291 1.73241 1.73745 1.73812 1.75762 1.76847 1.77599 1.78661 1.79430 1.80697 1.81493 1.81970 1.82979 1.85393 1.85673 1.88581 1.89200 1.90853 1.91549 1.91809 1.92985 1.94201 1.94833 1.95233 1.95787 1.97906 1.98269 2.00436 2.01198 2.01642 2.03198 2.03764 2.05295 2.06647 2.08349 2.10473 2.11225 2.13680 2.14675 2.15771 2.18635 2.22022 2.25839 2.25899 2.27830 2.30444 2.32808 2.35619 2.36532 2.38617 2.40093 2.43623 2.45188 2.46165 2.46819 2.47529 2.49039 2.49457 2.49644 2.51337 2.51590 2.52293 2.53936 2.55215 2.56826 2.57141 2.59124 2.59397 2.62608 2.63577 2.65705 2.66499 2.68632 2.68702 2.70220 2.70878 2.71493 2.72165 2.72807 2.75412 2.75762 2.78072 2.78879 2.80135 2.80591 2.81806 2.83320 2.85927 2.86700 2.88130 2.88521 2.90329 2.91076 2.92866 2.94168 2.95892 2.98388 2.99008 3.00468 3.02820 3.05680 3.07573 3.08428 3.09565 3.10695 3.12051 3.13144 3.13834 3.16407 3.20767 3.22313 3.23262 3.30561 3.33470 3.34826 3.37192 3.38807 3.40207 3.42991 3.53099 3.53650 3.57627 3.63046 3.68819 3.76631 3.77666 3.78609 3.79352 3.81187 3.83278 3.83901 3.94190 3.98875 4.01512 4.02194 4.04215 4.10316 4.15855 4.17912 4.19829 4.28846 4.31170 4.33937 4.75959 4.83097 5.04201 5.07932 5.09129 5.10222 5.11518 5.21466 5.32747 5.36369 5.48463 5.62291 5.69302 5.90355 7.20672 7.96829 13.96371 14.00751 14.05251 17.38025 17.39644 17.49633 23.59386 23.79732 23.85246 23.90358 23.92697 23.94587 23.95540 23.96761 24.03749 24.08033 24.17482 35.57469 49.89771 49.91098 49.95354 50.00635 163.32440 189.16208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173911 -0.139905 0.096945 -0.193796 -0.060759 -0.277183 -0.501268 -0.077822 1.155253 -0.242729 -0.522368 -0.299295 -0.548596 -0.165091 -0.125882 -0.439187 -0.027292 -0.282359 0.168755 0.143676 0.171494 0.149451 0.156394 0.151162 0.146310 0.146020 0.172552 0.130832 0.137145 0.348995 0.282620 0.188601 0.159780 0.171460 -0.00000 5.0328 0.9567 -0.9559 5.2113 -122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555 -4.1653 3.8274 0.3379 -1.8431 7.2939 4.0555 126.7307 17.9029 12.2847 8.5234 -29.9167 -15.1763 -11.1541 -21.3828 -20.1737 -5.7357 -5424.9480 -2180.2774 -548.7068 -58.3764 120.1067 12.1789 15.2456 0.6075 16.4418 -1220.7616 -977.2966 -511.8326 33.4183 61.6576 23.9629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum isocarbophosCONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4019108 RMSD=2.227e-09 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.7888782474 0.3152883745 0.9195846312 0 -2.2514048232 -0.6950669843 0.2941782825 0 2.9391390311 -0.1121287581 -0.4006662843 0 -1.0800596632 0.1808935711 -0.4976333017 0 -2.5038793452 -1.7624922224 -0.8811440676 0 1.21238346 -1.3556435863 0.3261129532 0 -1.452877183 -1.5730627412 1.4333077744 0 3.749250095 -1.3153434471 -0.6125986506 0 1.0213451037 1.0465316586 0.2799458352 0 -0.3548554317 1.2136571373 0.0545560824 0 1.6945002501 -0.2685292799 0.0746370695 0 3.3560218303 -1.9556473176 -1.9365100072 0 5.1931128189 -0.8469288344 -0.5647120395 0 1.7698720719 2.146666697 0.7209713841 0 -0.9629993489 2.4478837807 0.2761977541 0 1.1610019513 3.3700951195 0.9698556646 0 -0.2080751346 3.5171330307 0.7466904114 0 -3.0767224225 -1.3474829424 -2.1362257665 0 3.5355977817 -2.0004334524 0.2108925634 0 3.9647036988 -2.8465090004 -2.1122902009 0 2.3068397316 -2.2525893612 -1.9232373775 0 3.5206805063 -1.2554356666 -2.7597800449 0 5.3895340224 -0.1255756027 -1.3619400086 0 5.8638298992 -1.6996215454 -0.6963239148 0 5.4172721576 -0.3754747902 0.3944603872 0 2.83452468 2.0230433024 0.871407553 0 -2.0213698759 2.5469522185 0.0776725274 0 1.7508543378 4.2058047051 1.3268003552 0 -0.6905782982 4.4709362544 0.9267720169 0 -0.4636643096 -1.7433316076 1.2593151016 0 -1.7206038018 -1.4121837679 2.3917283868 0 -4.0327699904 -0.8445436454 -1.9709094235 0 -3.2297866055 -2.2590842757 -2.7108218828 0 -2.3876651147 -0.683269646 -2.6631485098 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7889,.3153,.9196;-2.2514,-.6951,.2942;2.9391,-.1121,-.4007;-1.0801,.1809,-.4976;-2.5039,-1.7625,-.8811;1.2124,-1.3556,.3261;-1.4529,-1.5731,1.4333;3.7492,-1.3153,-.6126;1.0213,1.0465,.2799;-.3549,1.2137,.0546;1.6945,-.2685,.0746;3.356,-1.9556,-1.9365;5.1931,-.8469,-.5647;1.7699,2.1467,.721;-.963,2.4479,.2762;1.161,3.3701,.9699;-.2081,3.5171,.7467;-3.0767,-1.3475,-2.1362;3.5356,-2.0004,.2109;3.9647,-2.8465,-2.1123;2.3068,-2.2526,-1.9232;3.5207,-1.2554,-2.7598;5.3895,-.1256,-1.3619;5.8638,-1.6996,-.6963;5.4173,-.3755,.3945;2.8345,2.023,.8714;-2.0214,2.547,.0777;1.7509,4.2058,1.3268;-.6906,4.4709,.9268;-.4637,-1.7433,1.2593;-1.7206,-1.4122,2.3917;-4.0328,-.8445,-1.9709;-3.2298,-2.2591,-2.7108;-2.3877,-.6833,-2.6631; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isocarbophos CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 970 A 862 A 862 1248 970 76 76 1683.1172949361 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367147991 0.000000 1.943136 0.000000 6.869641 5.269191 0.000000 3.060109 1.663226 4.031032 0.000000 3.034966 1.607645 5.707978 2.439486 0.000000 5.306302 3.526359 2.248604 2.880069 3.928563 0.000000 3.047406 1.645035 4.978714 2.635126 2.548956 2.894264 0.000000 7.863201 6.100397 1.465920 5.057092 6.274846 2.705272 5.595916 0.000000 4.907352 3.707325 2.341722 2.402053 4.654670 2.410202 3.783424 3.717063 0.000000 3.653471 2.701397 3.579851 1.377474 3.788311 3.021802 3.297335 4.866685 1.404514 0.000000 5.578729 3.974959 1.341454 2.868389 4.557613 1.215522 3.667939 2.406265 1.491534 2.529257 0.000000 8.022719 6.165084 2.435399 5.129717 5.957310 3.174059 5.884518 1.522287 4.401871 5.270621 3.106724 0.000000 9.177693 7.495438 2.376392 6.357170 7.757711 4.110787 6.977717 1.518698 4.658571 5.950585 3.603277 2.546761 0.000000 5.856031 4.942496 2.779823 3.670337 6.009430 3.568317 4.972919 4.204980 1.401818 2.414349 2.501320 5.138780 4.725799 0.000000 3.598264 3.396830 4.715771 2.398283 4.630445 4.381963 4.212706 6.095665 2.429285 1.393657 3.805500 6.552946 7.032826 2.785165 0.000000 5.816845 5.350383 4.143185 4.164959 6.572747 4.769659 5.610879 5.581803 2.427844 2.790309 3.784921 6.452023 6.032919 1.389044 2.417233 0.000000 4.806647 4.703466 4.938919 3.665950 5.982893 5.092989 5.284985 6.392255 2.798785 2.409688 4.289835 7.060714 7.066657 2.406473 1.390887 1.394918 0.000000 3.551049 2.648331 6.381916 3.001263 1.440698 4.945666 3.928018 6.994024 5.325725 4.332150 5.368112 6.464515 8.432697 6.622849 4.969147 7.061274 6.340728 0.000000 7.714451 5.932986 2.072550 5.154075 6.142023 2.413784 5.153817 1.092306 3.950979 5.048806 2.531343 2.155363 2.163213 4.536122 6.326861 5.920921 6.689223 7.046849 0.000000 8.905462 7.004270 3.385007 6.100977 6.673333 3.967840 6.598721 2.154057 5.435248 6.311796 4.072156 1.093173 2.811104 6.146256 7.616937 7.483751 8.129071 7.199259 2.509413 0.000000 7.199542 5.302867 2.701777 4.407411 4.946632 2.657428 5.085629 2.162580 4.170217 4.796994 2.881485 1.090474 3.485978 5.160778 6.133825 6.426314 6.836886 5.463270 2.475468 1.771156 0.000000 8.332740 6.554208 2.685286 5.324205 6.331011 3.854998 6.512998 2.160144 4.559130 5.388570 3.513238 1.093244 2.789665 5.172549 6.560116 6.393262 6.998312 6.627444 3.062701 1.774236 1.779755 0.000000 9.467997 7.839068 2.632235 6.534263 8.075682 4.670244 7.531747 2.160461 4.811517 6.066137 3.967047 2.795436 1.092934 4.754320 7.047047 5.961331 7.003490 8.588951 3.070175 3.161747 3.787116 2.592905 0.000000 9.992287 8.236945 3.340863 7.196764 8.369986 4.774898 7.621388 2.150843 5.651913 6.908188 4.475010 2.809397 1.092826 5.793371 8.046937 7.113000 8.134178 9.062604 2.516783 2.631918 3.803060 3.153649 1.773590 0.000000 9.246952 7.675989 2.615860 6.581846 8.142213 4.318158 7.050700 2.163289 4.621622 5.996527 3.738015 3.489860 1.092029 4.446497 6.978052 5.698790 6.849890 8.916116 2.492967 3.807856 4.309301 3.784260 1.774306 1.772735 0.000000 6.840191 5.795515 2.487584 4.537814 6.774974 3.787376 5.624013 3.766142 2.142667 3.390354 2.680635 4.897585 3.982727 1.082312 3.867293 2.150562 3.391942 7.439701 4.137167 5.821709 5.135127 4.940117 4.016526 5.049030 3.556818 0.000000 2.968708 3.257373 5.648555 2.610608 4.441110 5.074361 4.374409 6.978098 3.398572 2.134357 4.662042 7.297032 7.998740 3.866210 1.081376 3.406031 2.162608 4.602362 7.181668 8.349757 6.765548 7.295452 8.008520 8.989373 7.998395 4.948152 0.000000 6.781635 6.411157 4.800074 5.248099 7.654956 5.676357 6.608370 6.183683 3.407212 3.873702 4.646585 7.154666 6.399772 2.146495 3.399861 1.083396 2.155969 8.132469 6.553469 8.152521 7.251394 7.046813 6.263399 7.475537 5.941380 2.479147 4.306018 0.000000 5.183524 5.433594 5.995117 4.537080 6.738861 6.158822 6.112905 7.454044 3.882733 3.388707 5.373757 8.116300 8.069822 3.390929 2.142476 2.154543 1.083965 6.994973 7.762195 9.189807 7.893850 8.007291 7.958259 9.147158 7.815171 4.292039 2.488713 2.488154 0.000000 3.925606 2.286124 4.122552 2.677584 2.957095 1.957116 1.018728 4.629890 3.308739 3.194850 2.869874 4.984815 6.010802 4.517808 4.333837 5.373124 5.291559 4.302844 4.142389 5.674078 4.250138 5.680332 6.614230 6.622961 6.099543 5.021365 4.714792 6.348297 6.227295 0.000000 3.070688 2.279413 5.585769 3.361042 3.383479 3.587810 1.008033 6.241367 4.245373 3.771297 4.282499 6.693364 7.540526 5.257401 4.466493 5.761559 5.412214 4.727115 5.720991 7.393659 5.962006 7.350760 8.142447 8.194042 7.484191 5.904351 4.595658 6.689311 6.149646 1.723924 0.000000 3.124044 2.885520 7.183983 3.455512 2.089910 5.748841 4.333045 7.913690 5.846930 4.676083 6.108820 7.471946 9.332433 7.061460 5.031209 7.306610 6.406080 1.092842 7.960938 8.245450 6.494268 7.605640 9.469296 10.014910 9.752861 7.966276 4.443497 8.356508 6.915282 4.897008 4.970004 0.000000 4.485513 3.526104 6.928339 3.933576 2.030090 5.456377 4.560904 7.348479 6.159863 5.288901 5.997474 6.638110 8.805976 7.495628 6.017986 8.032065 7.379012 1.088396 7.373855 7.243204 5.592366 6.824845 8.981316 9.330866 9.378827 8.242867 5.686296 9.105162 8.060573 4.866151 5.388032 1.786947 0.000000 3.974480 2.960488 5.815485 2.673213 2.086568 4.727380 4.294941 6.501231 4.824455 3.888003 4.932702 5.927638 7.867555 6.061842 4.524771 6.497809 5.832752 1.092532 6.714170 6.733175 5.004858 5.936772 7.904998 8.543333 8.388132 6.862105 4.252130 7.546528 6.506418 4.495690 5.150540 1.792087 1.787354 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8768,.2776,.4841;-2.2312,-.7503,.3785;2.9644,.0005,-.0756;-1.0335,-.1073,-.5798;-2.304,-2.1779,-.3572;1.2415,-1.0563,.9098;-1.5078,-1.1039,1.813;3.8554,-1.1264,.2165;.9275,1.1532,-.0005;-.4253,1.1117,-.3759;1.6878,-.0875,.3268;3.6351,-2.2192,-.8201;5.2595,-.5477,.2062;1.5666,2.3984,.0777;-1.1184,2.2883,-.6544;.8706,3.5743,-.1716;-.4742,3.5155,-.5373;-2.7664,-2.2773,-1.718;3.5955,-1.4974,1.2104;4.3056,-3.0593,-.6208;2.6076,-2.5825,-.7832;3.8456,-1.8383,-1.823;5.4977,-.1351,-.7775;5.985,-1.3314,.4379;5.3584,.2459,.9498;2.6153,2.4275,.3438;-2.1546,2.2201,-.9561;1.375,4.5297,-.0902;-1.0232,4.4267,-.7452;-.4983,-1.2379,1.7876;-1.8808,-.643,2.6283;-3.76,-1.833,-1.8162;-2.8106,-3.3416,-1.9416;-2.0636,-1.7814,-2.3916; 0.5067840 0.2343072 0.1792261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 862 RedAO= T EigKep= 1.09D-06 NBF= 862 NBsUse= 860 1.00D-06 EigRej= 9.54D-07 NBFU= 860 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 954 954 954 954 954 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40673674457 -1524.49086126655 -0.084124521986 -1524.48761406554 0.003247201016 -1524.49300768353 -0.005393617987 -1524.49308485436 -0.000077170832 -1524.49311202887 -0.000027174511 -1524.49311331229 -0.000001283424 -1524.49311346576 -0.000000153472 -1524.49311348868 -0.000000022919 -1524.49311349099 -0.000000002308 -1524.49311349119 -0.000000000201 -1524.49311349120 -0.000000000012 -1524.49311349 12 1.519852063274e+03 -6.959229282054e+03 2.231803525152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413679100 LenY= 1412737230 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. PT18782.500S Wed Sep 4 23:50:14 2024 -88.79670 -77.17661 -19.18026 -19.16379 -19.15274 -19.12736 -14.31497 -10.32081 -10.25984 -10.24679 -10.22494 -10.20686 -10.19756 -10.19519 -10.18932 -10.18718 -10.17757 -10.17263 -7.88418 -6.65413 -5.84766 -5.84140 -5.84133 -4.81755 -4.81591 -4.81432 -1.12126 -1.08489 -1.04340 -1.03364 -0.89646 -0.87605 -0.81716 -0.77884 -0.76616 -0.73069 -0.71022 -0.69778 -0.67572 -0.64003 -0.62760 -0.58664 -0.57194 -0.54978 -0.53389 -0.52770 -0.50835 -0.50379 -0.48657 -0.48451 -0.47871 -0.46829 -0.46090 -0.45136 -0.44728 -0.44022 -0.42933 -0.41655 -0.40760 -0.40530 -0.38984 -0.38469 -0.37996 -0.37484 -0.37167 -0.35321 -0.35110 -0.33768 -0.32223 -0.32126 -0.30129 -0.29615 -0.27707 -0.26165 -0.24116 -0.23648 -0.06120 -0.02890 -0.00697 0.00453 0.00550 0.01116 0.01719 0.02141 0.02286 0.02637 0.03560 0.03764 0.03949 0.04111 0.04893 0.05094 0.05290 0.05720 0.05942 0.06305 0.06567 0.07088 0.07288 0.07826 0.08135 0.08563 0.09265 0.09405 0.09656 0.10005 0.10194 0.11077 0.11204 0.11608 0.11688 0.12122 0.12439 0.12799 0.13075 0.13274 0.13473 0.14245 0.14367 0.14839 0.15223 0.15754 0.15949 0.16396 0.16671 0.17395 0.17709 0.17877 0.18296 0.18430 0.18771 0.18954 0.19411 0.19939 0.20044 0.20431 0.20905 0.21165 0.21428 0.21762 0.21933 0.22038 0.22618 0.23125 0.23374 0.23623 0.23807 0.24060 0.24392 0.24659 0.24815 0.25125 0.25661 0.25758 0.26465 0.27345 0.27387 0.27860 0.28262 0.28523 0.28942 0.29271 0.29685 0.29994 0.30494 0.30681 0.30778 0.31517 0.31787 0.32198 0.32522 0.32847 0.33279 0.33632 0.33958 0.34234 0.34759 0.35116 0.35479 0.35933 0.36538 0.37005 0.37233 0.37804 0.38187 0.38528 0.38851 0.39522 0.39622 0.39798 0.40491 0.41268 0.41661 0.42145 0.42380 0.42536 0.43398 0.43750 0.44356 0.45017 0.45179 0.45477 0.45886 0.46469 0.47157 0.48114 0.48416 0.48586 0.48902 0.49370 0.49607 0.50383 0.50731 0.51308 0.52125 0.52604 0.53203 0.53840 0.54075 0.54358 0.54818 0.55321 0.55893 0.56616 0.56815 0.56871 0.57261 0.57893 0.58343 0.58651 0.59187 0.59607 0.60305 0.60481 0.61095 0.61803 0.61902 0.62788 0.63323 0.64141 0.64535 0.64895 0.65414 0.65733 0.66022 0.66361 0.66422 0.67120 0.67666 0.68490 0.68712 0.69441 0.70008 0.70055 0.70503 0.71959 0.72184 0.72415 0.73921 0.74077 0.74834 0.74992 0.75363 0.76293 0.76612 0.77239 0.77743 0.78025 0.78444 0.79054 0.80868 0.80975 0.81511 0.82201 0.82247 0.82939 0.83932 0.84182 0.84986 0.85680 0.86208 0.87352 0.87955 0.88538 0.89360 0.89624 0.89980 0.90988 0.91431 0.91767 0.92327 0.94298 0.94796 0.96066 0.96641 0.96730 0.98311 0.98858 0.98914 0.99390 1.00038 1.00519 1.01271 1.01479 1.02382 1.02726 1.03375 1.04370 1.05165 1.05768 1.06320 1.06960 1.07570 1.08091 1.08914 1.09070 1.09480 1.09962 1.10624 1.10791 1.11235 1.11650 1.12094 1.12485 1.12986 1.13356 1.13818 1.14476 1.15014 1.15588 1.15896 1.16076 1.16217 1.17017 1.17391 1.18019 1.18686 1.18979 1.19206 1.20196 1.20884 1.21491 1.21829 1.22425 1.22514 1.23313 1.24168 1.24549 1.24974 1.25547 1.26387 1.26695 1.26818 1.27689 1.28350 1.28773 1.29478 1.29602 1.30713 1.31108 1.31317 1.32281 1.32570 1.32965 1.33825 1.34154 1.34553 1.35538 1.36140 1.36587 1.36995 1.37740 1.38029 1.38546 1.39814 1.40127 1.40536 1.41031 1.41665 1.42473 1.42737 1.44022 1.44359 1.44591 1.46029 1.46523 1.46817 1.47871 1.48273 1.48721 1.49354 1.50299 1.51023 1.52105 1.52202 1.52563 1.53576 1.54375 1.54616 1.56200 1.57280 1.57960 1.59601 1.60446 1.61580 1.61849 1.63365 1.63928 1.64448 1.64660 1.66572 1.68171 1.69479 1.69683 1.70158 1.71693 1.72286 1.73094 1.73645 1.74610 1.75254 1.77211 1.77875 1.79395 1.80849 1.82031 1.82922 1.83839 1.85696 1.87369 1.88055 1.88747 1.89651 1.91013 1.92169 1.93186 1.93832 1.94422 1.95100 1.95464 1.95856 1.97229 1.97735 2.00027 2.01479 2.02144 2.02779 2.03863 2.04293 2.05362 2.06488 2.06755 2.07582 2.07786 2.08860 2.09345 2.09616 2.10717 2.11302 2.12465 2.14107 2.14705 2.15174 2.16333 2.18428 2.20523 2.21049 2.22941 2.25020 2.25611 2.27304 2.29335 2.29819 2.31542 2.31815 2.33300 2.34002 2.35862 2.37935 2.38800 2.39983 2.41078 2.42254 2.43716 2.45049 2.45364 2.47762 2.49878 2.51032 2.53366 2.53927 2.56837 2.58785 2.59240 2.62776 2.65186 2.68205 2.68942 2.71333 2.72876 2.74717 2.75555 2.76717 2.77926 2.78771 2.79497 2.80007 2.80653 2.80907 2.81527 2.82267 2.84334 2.85013 2.85214 2.86121 2.88088 2.88789 2.89260 2.89645 2.90703 2.91603 2.92581 2.93216 2.94370 2.95025 2.96299 2.97406 2.98999 3.00541 3.00944 3.01574 3.03027 3.03991 3.05147 3.06398 3.07310 3.08305 3.09120 3.10478 3.11588 3.12007 3.13333 3.14580 3.15838 3.17136 3.18054 3.20741 3.21394 3.21732 3.23704 3.24397 3.25160 3.25535 3.27001 3.28385 3.30048 3.30658 3.31388 3.32128 3.32789 3.32962 3.33484 3.34836 3.35172 3.37325 3.38708 3.39371 3.41051 3.41498 3.43891 3.44362 3.45784 3.46912 3.47815 3.49085 3.52173 3.53044 3.53556 3.54786 3.55119 3.55539 3.58378 3.59493 3.60607 3.61587 3.62777 3.62926 3.64248 3.65169 3.65897 3.67275 3.68100 3.69207 3.69827 3.71447 3.73284 3.74179 3.75661 3.77046 3.78511 3.79163 3.79657 3.80272 3.81358 3.82877 3.84212 3.84892 3.85883 3.86844 3.87936 3.89181 3.90133 3.92325 3.94168 3.97387 3.99765 4.01137 4.02425 4.03794 4.07398 4.08232 4.08511 4.11408 4.14324 4.14979 4.15681 4.17864 4.19154 4.20192 4.21428 4.22796 4.23946 4.25556 4.26821 4.27704 4.27948 4.28786 4.29427 4.30263 4.30935 4.31813 4.32635 4.33312 4.33758 4.34060 4.34355 4.35519 4.36958 4.39319 4.39612 4.40904 4.41504 4.43519 4.44293 4.45072 4.45965 4.47069 4.48574 4.48668 4.50752 4.51892 4.52256 4.53360 4.53829 4.53910 4.54752 4.56568 4.57385 4.58711 4.59290 4.63095 4.65134 4.65443 4.67371 4.68791 4.71733 4.72050 4.73000 4.73814 4.75207 4.76587 4.77015 4.79282 4.82096 4.84301 4.86449 4.89917 4.92361 4.94020 4.96110 5.00646 5.04656 5.07372 5.09581 5.12906 5.15280 5.16106 5.18099 5.19590 5.23765 5.25074 5.25670 5.28034 5.30140 5.32469 5.34523 5.37326 5.42352 5.43506 5.45452 5.46774 5.48442 5.48874 5.50941 5.55507 5.57993 5.61488 5.62278 5.63340 5.64158 5.66727 5.68182 5.69210 5.71850 5.76235 5.76902 5.77173 5.78743 5.80006 5.81206 5.83319 5.83435 5.84347 5.85947 5.92000 5.93095 5.96329 5.98818 6.00390 6.03996 6.11076 6.15562 6.16741 6.28707 6.29536 6.33783 6.35173 6.40169 6.43582 6.54162 6.63564 6.77800 7.00999 7.07945 7.08788 7.12760 7.15085 7.16106 7.17058 7.23419 7.23590 7.27522 7.27826 7.28301 7.29557 7.30071 7.33388 7.34456 7.36629 7.38131 7.41920 7.42415 7.44318 7.48066 7.49540 7.51748 7.53052 7.58517 7.60052 7.64840 7.66199 7.70506 7.70937 7.77626 7.85251 7.88473 7.92253 7.93473 7.93716 7.94615 7.96131 7.97649 7.98115 8.03310 8.08815 8.10799 8.11797 8.14730 8.15941 8.18808 8.22850 8.28098 8.33560 8.35233 8.39171 8.47800 8.48062 8.51713 8.56928 8.80390 9.37497 10.28816 10.32440 10.57832 10.73347 10.95237 14.31457 14.35012 14.38857 14.40086 14.42541 14.44282 14.45609 14.46296 14.47398 14.49227 14.51460 14.54207 14.58776 14.62717 14.69217 14.70173 14.77629 14.81744 14.91300 14.96591 15.05788 15.08926 15.23576 17.53178 17.54684 17.81267 24.03527 24.22056 24.27428 24.40419 24.52478 24.93590 24.97370 25.11601 25.35269 25.40192 25.78004 35.74102 50.14515 50.24350 50.25614 50.49153 164.22896 189.34733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.728694 1.345250 -0.495942 -0.607575 -0.491411 -0.693655 -0.794773 0.267937 0.713588 -0.135572 0.580407 -0.436577 -0.420641 -0.379897 0.149830 -0.476156 -0.034168 -0.125127 0.156031 0.157455 0.173408 0.158652 0.160173 0.156133 0.136369 0.147786 0.179134 0.137249 0.136844 0.350457 0.219036 0.176346 0.144839 0.173263 -0.00000 4.9711 0.7601 -0.9601 5.1197 -121.7862 -113.6177 -117.1942 -1.4516 6.9195 3.8137 -4.2535 3.9150 0.3385 -1.4516 6.9195 3.8137 122.9612 13.5718 12.7747 6.3666 -30.0447 -14.3771 -11.0603 -21.0501 -18.7654 -5.1722 -5410.4664 -2183.5716 -549.4196 -51.0570 114.4520 16.6540 13.5175 -0.9176 14.3701 -1219.7204 -976.7876 -511.1101 30.8477 58.2837 23.2139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-04T00:00:00.000 0 Single Point isocarbophos CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4931135 RMSD=5.531e-09 Dipole=1.9393476,0.3081648,-0.4485219 Quadrupole=-2.4562314,0.9839734,1.472258,-2.3166736,5.0891017,3.0146104 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.7888782474 0.3152883745 0.9195846312 0 -2.2514048232 -0.6950669843 0.2941782825 0 2.9391390311 -0.1121287581 -0.4006662843 0 -1.0800596632 0.1808935711 -0.4976333017 0 -2.5038793452 -1.7624922224 -0.8811440676 0 1.21238346 -1.3556435863 0.3261129532 0 -1.452877183 -1.5730627412 1.4333077744 0 3.749250095 -1.3153434471 -0.6125986506 0 1.0213451037 1.0465316586 0.2799458352 0 -0.3548554317 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