Gaussian 16 GINC-DEPAZ19 ALCAMI Optimization isocarbophos CONF40 water 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 scrf=(smd,Solvent=Water) 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:-3.4622,-.2119,-.7628;-1.8831,-.8358,.1415;2.4906,-.1664,-.1946;-1.2304,.211,1.2199;-.6373,-1.1591,-.8257;1.3947,-.7412,1.6736;-2.0767,-2.1168,1.1438;3.3735,-1.3161,-.1382;.8112,1.2616,.5162;-.5582,1.3244,.7762;1.5761,.0067,.741;2.6995,-2.5042,-.7914;4.6436,-.9044,-.847;1.4543,2.4061,.0481;-1.2697,2.4952,.5728;.7532,3.5857,-.1369;-.6085,3.6288,.1261;-.4882,-.5917,-2.1308;3.5953,-1.5384,.907;3.3808,-3.3554,-.7807;1.7925,-2.8048,-.2679;2.4496,-2.2907,-1.8317;5.112,-.0472,-.3638;4.4577,-.6573,-1.893;5.355,-1.7293,-.8203;2.5156,2.3818,-.159;-2.3328,2.5168,.7708;1.2695,4.4686,-.4876;-1.1635,4.5449,-.024;-1.2527,-2.4883,1.6015;-2.708,-2.8388,.8268;-1.3608,-.7995,-2.7478;.3846,-1.0644,-2.5733;-.3292,.4854,-2.087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476269/Gau-1674023.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476269/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isocarbophos CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1.9236 1.6386 1.61 1.638 1.4507 1.3197 1.3742 1.4309 1.2091 1.0132 1.0101 1.5141 1.5116 1.0913 1.3953 1.4868 1.3938 1.3851 1.0903 1.0895 1.091 1.0899 1.0907 1.0896 1.3847 1.0816 1.3863 1.0816 1.3875 1.0813 1.0816 1.0888 1.0868 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 115.4167 114.7063 116.3785 102.4389 98.2752 107.5763 119.876 119.9974 123.2928 117.8522 116.1583 112.8221 109.5227 106.0993 108.8056 112.6686 110.108 109.5008 120.9797 118.5895 120.4293 120.2517 118.755 120.9843 124.7285 111.1031 124.1568 109.2807 112.3202 111.0873 107.4606 107.7741 108.7518 111.5581 111.6042 109.3262 108.6775 107.6899 107.8382 120.7121 119.9102 119.3701 119.5767 119.6614 120.7605 119.8759 119.8103 120.3137 120.2456 119.5125 120.2398 110.9568 106.415 111.7468 109.2631 109.1722 109.2188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -73.0833 52.2757 162.4312 22.5611 -103.262 153.766 177.4833 39.0418 -58.7198 162.8387 47.2061 -91.2354 85.3585 -152.7754 -35.0441 -0.5295 178.2779 -89.0576 89.8624 -55.8851 -174.6436 66.2146 177.8678 -62.9729 59.0838 60.032 179.1913 -58.752 -62.5264 56.633 178.6896 60.0283 -61.7615 179.0269 179.8622 58.0724 -61.1392 -57.2392 -179.029 61.7594 -1.4058 179.6986 179.0349 0.1394 142.2911 -38.8934 -38.1577 140.6578 0.9151 179.9051 -178.6467 0.3434 179.9643 0.4038 -1.1239 179.3156 -0.976 179.1493 -179.9714 0.1539 1.0657 -179.4589 -179.3788 0.0967 -0.0269 -179.4985 179.8472 0.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1752.5035089210 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= 1.29D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 9.09D-07 NBFU= 507 Berny optimization. local minimum Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00298 0.00405 0.00574 0.00892 0.01145 0.01789 0.02132 0.02235 0.02256 0.02270 0.02273 0.02277 0.02280 0.02382 0.02595 0.02815 0.03303 0.03425 0.04220 0.05221 0.05598 0.05724 0.05895 0.05912 0.06067 0.08134 0.09685 0.10220 0.10243 0.10763 0.14277 0.14726 0.15227 0.15907 0.15917 0.15997 0.16000 0.16000 0.16000 0.16004 0.16011 0.16019 0.16030 0.16047 0.16145 0.16300 0.16545 0.18371 0.19441 0.20587 0.21837 0.21998 0.22339 0.23067 0.23861 0.24740 0.25124 0.25875 0.27264 0.27875 0.29767 0.31415 0.32104 0.33671 0.34706 0.34714 0.34747 0.34792 0.34815 0.34882 0.34898 0.34935 0.35193 0.35234 0.35773 0.35824 0.35829 0.35853 0.36737 0.37261 0.42491 0.43294 0.44284 0.45396 0.45522 0.45952 0.46075 0.47247 0.47980 0.48147 0.49323 0.49828 0.57997 0.61411 1.01696 -3.76020157e-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 3.68502 3.11354 3.05780 3.11984 2.79061 2.52094 2.63428 2.74638 2.30445 1.92254 1.91669 2.87182 2.86388 2.06173 2.64828 2.81899 2.64532 2.62463 2.06546 2.06118 2.06594 2.06421 2.06625 2.06481 2.62944 2.04591 2.63278 2.04573 2.63601 2.04704 2.04765 2.06040 2.05595 2.06051 2.01758 2.01086 2.03349 1.79760 1.70732 1.85897 2.06904 2.13699 2.17225 2.00183 2.00715 1.96508 1.90212 1.83943 1.86896 1.98436 1.93213 1.93082 2.11425 2.06744 2.10145 2.09901 2.06752 2.11665 2.16755 1.94723 2.16824 1.90549 1.94216 1.92557 1.89410 1.89426 1.90139 1.93515 1.93139 1.90869 1.90143 1.89343 1.89287 2.10607 2.07687 2.10016 2.08501 2.07619 2.12196 2.09336 2.09117 2.09866 2.09758 2.08657 2.09900 1.91775 1.83795 1.93574 1.92514 1.92588 1.91972 -1.46637 0.74210 2.64509 0.51411 -1.69866 2.79797 3.09468 0.77476 -1.02827 2.93500 0.82367 -1.49625 1.39989 -2.74740 -0.69086 0.01140 3.13394 -1.44935 1.69072 -1.14524 3.06480 0.98877 3.12504 -1.06789 1.04478 1.07906 -3.11387 -1.00119 -1.10697 0.98328 3.09596 1.03010 -1.08186 3.11722 3.11216 1.00020 -1.08390 -0.98429 -3.09625 1.10283 -0.02490 3.11826 3.12680 -0.01323 2.46521 -0.69544 -0.68668 2.43585 0.02387 -3.13272 -3.10769 0.01891 3.13748 -0.01020 -0.00565 3.12985 -0.01568 3.12692 3.14111 0.00052 0.01423 -3.13535 -3.12110 0.01250 -0.00369 -3.13724 3.13689 0.00334 -0.00000 0.00001 0.00000 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0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00007 -0.00007 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00002 -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 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00025 -0.00024 -0.00024 0.00022 0.00021 0.00022 -0.00006 0.00020 -0.00007 0.00018 -0.00005 0.00020 -0.00012 -0.00014 -0.00014 0.00003 0.00003 0.00006 0.00004 0.00019 0.00019 0.00018 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00006 -0.00000 0.00002 -0.00011 -0.00010 -0.00006 -0.00005 -0.00000 0.00001 -0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 3.68499 3.11358 3.05777 3.11987 2.79063 2.52089 2.63427 2.74634 2.30448 1.92255 1.91670 2.87181 2.86387 2.06173 2.64827 2.81899 2.64531 2.62462 2.06546 2.06118 2.06593 2.06421 2.06625 2.06481 2.62945 2.04591 2.63278 2.04573 2.63600 2.04704 2.04765 2.06041 2.05595 2.06051 2.01757 2.01085 2.03349 1.79762 1.70731 1.85897 2.06904 2.13698 2.17226 2.00176 2.00708 1.96501 1.90213 1.83942 1.86896 1.98435 1.93214 1.93082 2.11425 2.06745 2.10144 2.09899 2.06755 2.11664 2.16755 1.94726 2.16820 1.90547 1.94217 1.92557 1.89411 1.89425 1.90140 1.93515 1.93138 1.90868 1.90143 1.89343 1.89287 2.10606 2.07687 2.10016 2.08501 2.07620 2.12196 2.09335 2.09117 2.09867 2.09759 2.08657 2.09900 1.91776 1.83797 1.93575 1.92512 1.92586 1.91971 -1.46662 0.74186 2.64485 0.51433 -1.69844 2.79819 3.09462 0.77496 -1.02834 2.93518 0.82362 -1.49605 1.39976 -2.74754 -0.69100 0.01143 3.13397 -1.44929 1.69076 -1.14505 3.06498 0.98894 3.12498 -1.06795 1.04475 1.07902 -3.11391 -1.00121 -1.10701 0.98324 3.09594 1.03008 -1.08189 3.11720 3.11214 1.00017 -1.08392 -0.98431 -3.09628 1.10281 -0.02486 3.11832 3.12680 -0.01321 2.46511 -0.69554 -0.68674 2.43579 0.02387 -3.13271 -3.10773 0.01887 3.13748 -0.01020 -0.00567 3.12984 -0.01570 3.12692 3.14108 0.00051 0.01424 -3.13534 -3.12111 0.01250 -0.00368 -3.13723 3.13689 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001530 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.966560e-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 1.95 1.6476 1.6181 1.6509 1.4767 1.334 1.394 1.4533 1.2195 1.0174 1.0143 1.5197 1.5155 1.091 1.4014 1.4917 1.3998 1.3889 1.093 1.0907 1.0932 1.0923 1.0934 1.0927 1.3914 1.0826 1.3932 1.0826 1.3949 1.0832 1.0836 1.0903 1.088 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 115.5987 115.2135 116.5105 102.9946 97.8223 106.5111 118.5471 122.4404 124.461 114.6966 115.0013 112.5909 108.9836 105.3915 107.0835 113.6956 110.703 110.6276 121.1378 118.4557 120.404 120.2644 118.4604 121.2751 124.1912 111.5681 124.231 109.1764 111.2773 110.3273 108.5241 108.5329 108.9416 110.8759 110.6603 109.3596 108.9437 108.4858 108.4536 120.6687 118.9956 120.33 119.4625 118.957 121.5795 119.9405 119.815 120.2446 120.1826 119.5518 120.264 109.8791 105.3067 110.9097 110.3022 110.3447 109.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -84.0169 42.5194 151.5524 29.4563 -97.3258 160.3121 177.3121 44.3906 -58.9156 168.1629 47.1929 -85.7287 80.2076 -157.4143 -39.5833 0.6532 179.5614 -83.0416 96.8712 -65.6175 175.5999 56.6522 179.0516 -61.1858 59.8617 61.8258 -178.4116 -57.3641 -63.4245 56.338 177.3856 59.0205 -61.9861 178.6037 178.3139 57.3072 -62.103 -56.3956 -177.4023 63.1876 -1.4267 178.663 179.1526 -0.7577 141.2464 -39.8459 -39.3441 139.5637 1.3679 -179.4915 -178.0573 1.0833 179.7642 -0.5847 -0.3239 179.3272 -0.8987 179.1591 179.9722 0.0299 0.8156 -179.6421 -178.8261 0.7162 -0.2116 -179.7507 179.7304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411705267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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:-3.4622,-.2119,-.7628;-1.8831,-.8358,.1415;2.4906,-.1664,-.1946;-1.2304,.211,1.2199;-.6373,-1.1591,-.8257;1.3947,-.7412,1.6736;-2.0767,-2.1168,1.1438;3.3735,-1.3161,-.1382;.8112,1.2616,.5162;-.5582,1.3244,.7762;1.5761,.0067,.741;2.6995,-2.5042,-.7914;4.6436,-.9044,-.847;1.4543,2.4061,.048;-1.2697,2.4952,.5728;.7532,3.5857,-.1369;-.6085,3.6288,.1261;-.4882,-.5917,-2.1308;3.5952,-1.5384,.907;3.3808,-3.3554,-.7807;1.7925,-2.8048,-.2679;2.4496,-2.2907,-1.8317;5.112,-.0472,-.3638;4.4577,-.6573,-1.893;5.355,-1.7293,-.8203;2.5156,2.3818,-.159;-2.3328,2.5168,.7708;1.2695,4.4686,-.4876;-1.1635,4.5449,-.024;-1.2527,-2.4883,1.6015;-2.708,-2.8388,.8268;-1.3608,-.7995,-2.7478;.3846,-1.0644,-2.5733;-.3292,.4854,-2.087; 0.000000 1.923579 0.000000 5.979948 4.437374 0.000000 3.015064 1.638559 3.998619 0.000000 2.980101 1.609976 3.341721 2.532461 0.000000 5.459403 3.619481 2.240901 2.829048 3.248100 0.000000 3.030322 1.637967 5.143418 2.477981 2.620616 3.771394 0.000000 6.952351 5.285913 1.450676 5.037077 4.072283 2.743886 5.655846 0.000000 4.697724 3.434966 2.316213 2.401492 3.123873 2.385620 4.488547 3.692982 0.000000 3.627882 2.612409 3.529901 1.374165 2.956353 2.980880 3.779185 4.823548 1.395306 0.000000 5.262425 3.610478 1.319670 2.854404 2.951701 1.209145 4.244298 2.398587 1.486762 2.508579 0.000000 6.574297 4.965315 2.421779 5.182832 3.597863 3.299589 5.167857 1.514106 4.410997 5.265768 3.148764 0.000000 8.135688 6.601492 2.367639 6.326133 5.287032 4.115299 7.112990 1.511640 4.608388 5.887383 3.572284 2.518287 0.000000 5.628769 4.653717 2.783960 3.660530 4.224765 3.542764 5.841627 4.191944 1.393766 2.398060 2.500415 5.134777 4.683148 0.000000 3.730789 3.414337 4.670403 2.374433 3.963493 4.334146 4.716703 6.049005 2.419723 1.385056 3.784125 6.527583 6.967064 2.775539 0.000000 5.708096 5.155290 4.135251 4.142950 4.992067 4.734038 6.493530 5.558202 2.414792 2.768937 3.775868 6.426776 5.983378 1.384676 2.405152 0.000000 4.866678 4.643026 4.910310 3.642089 4.881686 5.050193 6.016883 6.354403 2.787738 2.394924 4.274414 7.028431 7.005844 2.399282 1.386294 1.387510 0.000000 3.295502 2.677447 3.578076 3.524569 1.430927 4.247510 3.946131 4.405410 3.482792 3.482410 3.586987 3.951326 5.299119 4.184175 4.177181 4.792412 4.787578 0.000000 7.372559 5.576058 2.077532 5.142490 4.589156 2.462895 5.706253 1.091325 3.967835 5.046186 2.547894 2.149338 2.139496 4.569485 6.328451 5.951757 6.706838 5.176756 0.000000 7.530434 5.908255 3.362331 6.163142 4.579356 4.099075 5.917897 2.138092 5.440696 6.311880 4.107999 1.090290 2.757906 6.131244 7.595243 7.449636 8.094175 4.942622 2.489096 0.000000 5.880481 4.189913 2.730156 4.521835 2.987249 2.861230 4.175780 2.175419 4.256034 4.864849 2.994872 1.089479 3.474934 5.231414 6.178529 6.475817 6.878391 3.683759 2.496784 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4663,-1.1769,.7301;1.7498,-1.1939,-.195;-2.3964,.2027,.092;1.4368,.1198,-1.1389;.4498,-1.2698,.7655;-1.303,-.3586,-1.8012;1.5473,-2.3547,-1.3514;-3.4193,-.8393,-.1282;-.4761,1.4301,-.4316;.9061,1.3014,-.6236;-1.4119,.3281,-.7994;-2.8658,-2.1795,.3268;-4.6332,-.3837,.6564;-.9665,2.6264,.1049;1.7773,2.3359,-.3077;-.1026,3.673,.4126;1.2689,3.5278,.2039;.3917,-.7329,2.1147;-3.6363,-.8546,-1.1974;-3.6266,-2.9505,.1809;-1.9785,-2.4557,-.2443;-2.6073,-2.1429,1.3884;-4.9742,.5953,.3121;-4.4026,-.3241,1.7236;-5.4448,-1.1019,.5175;-2.032,2.7321,.2648;2.8393,2.192,-.461;-.4986,4.5977,.8144;1.9468,4.338,.4454;.6275,-2.3658,-1.7861;1.8653,-3.2813,-1.0889;1.0755,-1.2825,2.7622;-.6362,-.8811,2.4388;.6352,.3299,2.1214; 0.4590282 0.3081661 0.2225104 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= 525 525 525 525 525 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= 1.36D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.95D-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= 525 524 525 525 525 MxSgAt= 34 MxSgA2= 34. 1 -2.25378338e+00 4.69165221e-02 1.34545342e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.013128259 0.003980004 -0.006342806 0.001472152 -0.003567509 0.005146339 0.004438297 0.004945793 -0.009282491 -0.004557303 -0.008191297 0.006565476 0.003664289 -0.004482687 0.003879702 -0.001368838 -0.011802796 0.012817386 -0.001276258 -0.003379591 0.004725554 0.006929477 -0.007739454 0.000735245 0.001826068 -0.001191264 0.000666268 0.003437076 0.008287109 -0.002390996 -0.005018967 0.009940984 -0.002835954 -0.002422980 -0.004703099 -0.001170786 0.004158858 0.000907845 -0.001238531 0.005193886 0.001528643 -0.001307965 -0.004520665 0.002055321 0.002253501 0.002243088 0.003812036 -0.001551699 -0.002850628 0.004314623 -0.001029751 0.003548665 0.003790494 -0.012424983 -0.001956937 0.001584194 0.001077160 0.001810069 -0.001171178 0.000317596 -0.001624888 0.001640821 0.001290039 -0.000454261 0.001682078 -0.001250917 -0.000446936 0.001932663 0.001287719 -0.001812537 0.000582004 -0.001549296 0.001115717 -0.002006606 0.000242151 0.000787533 -0.001947732 0.000137127 -0.000425049 -0.001512055 0.000254009 0.000707514 0.001220981 -0.000443787 -0.000810766 0.001326621 -0.000085905 0.002773685 0.000654840 0.000476165 -0.001675735 -0.001473911 -0.001515709 -0.001383602 -0.001148824 -0.000242696 0.001508467 -0.001131749 0.000712195 0.000119767 0.001262698 0.002080642 0.013128259 0.004051892 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1524.41618748237 -1524.41618786165 -0.000000379276 -1524.41618786338 -0.000000001730 -1524.41618786584 -0.000000002461 -1524.41618786593 -0.000000000090 -1524.41618786592 0.000000000011 -1524.41618786599 -0.000000000071 -1524.41618786604 -0.000000000052 -1524.41618786600 0.000000000049 -1524.41618787 9 1.520118903032e+03 -7.084535099184e+03 2.294309516486e+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) PT88735.300S Wed Sep 4 20:51:24 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.254979 -0.061832 0.123149 -0.222525 -0.158704 -0.282173 -0.495466 0.063758 1.714342 -0.495100 -0.797936 -0.461928 -0.591829 -0.221725 -0.195990 -0.309099 -0.239992 -0.277470 0.182478 0.167901 0.172161 0.165652 0.160856 0.166894 0.171563 0.181146 0.186302 0.170326 0.175388 0.323953 0.350085 0.198499 0.186786 0.205511 -0.00000 -88.81320 -77.20240 -19.17472 -19.17352 -19.16307 -19.12437 -14.32865 -10.32089 -10.25956 -10.23377 -10.22286 -10.20550 -10.19279 -10.19009 -10.18763 -10.18428 -10.15818 -10.15676 -7.90124 -6.68349 -5.86573 -5.85802 -5.85755 -4.84631 -4.84521 -4.84336 -1.11841 -1.09686 -1.05150 -1.03139 -0.91056 -0.87544 -0.80713 -0.77423 -0.76864 -0.73978 -0.70816 -0.69326 -0.67116 -0.63910 -0.62670 -0.58636 -0.56086 -0.54923 -0.53354 -0.52592 -0.51091 -0.50158 -0.49302 -0.47938 -0.47519 -0.46427 -0.46152 -0.44953 -0.44274 -0.43922 -0.41906 -0.40799 -0.40027 -0.38990 -0.38693 -0.38283 -0.37233 -0.37006 -0.36242 -0.35647 -0.33971 -0.33654 -0.33587 -0.31470 -0.30561 -0.29724 -0.27391 -0.26610 -0.25658 -0.25025 -0.05629 -0.02783 -0.00472 0.01012 0.01406 0.01772 0.02072 0.02507 0.02923 0.03363 0.03593 0.03899 0.04444 0.04649 0.05380 0.05690 0.06130 0.06285 0.06846 0.07368 0.07585 0.07668 0.07909 0.08440 0.08693 0.09666 0.10017 0.10474 0.10532 0.10810 0.11188 0.11547 0.12106 0.12598 0.12756 0.13016 0.13167 0.13788 0.14040 0.14361 0.14479 0.15061 0.15447 0.16026 0.16224 0.16430 0.16966 0.17432 0.17699 0.18216 0.18398 0.18949 0.19281 0.19713 0.20057 0.20380 0.20585 0.20898 0.21203 0.21663 0.21739 0.22140 0.22389 0.22618 0.23178 0.23548 0.24072 0.24304 0.24621 0.24846 0.25139 0.25668 0.25902 0.26374 0.26489 0.26848 0.27420 0.27559 0.28202 0.28286 0.28889 0.29062 0.30235 0.30522 0.31083 0.31491 0.31726 0.32397 0.32594 0.33269 0.33443 0.33990 0.34433 0.35042 0.35392 0.36142 0.36620 0.37195 0.37273 0.38133 0.38360 0.39024 0.39076 0.40263 0.41165 0.41236 0.41528 0.42626 0.43914 0.44164 0.45690 0.46486 0.47576 0.48470 0.49564 0.50364 0.51639 0.51943 0.52917 0.53246 0.53734 0.54385 0.55056 0.55566 0.56149 0.56902 0.57195 0.58624 0.59385 0.59603 0.60595 0.61436 0.61850 0.62439 0.64328 0.64420 0.65083 0.65812 0.66608 0.67525 0.68294 0.68721 0.69607 0.70414 0.70500 0.71387 0.71572 0.72062 0.72533 0.72869 0.73282 0.73977 0.75446 0.75707 0.76815 0.77648 0.78065 0.79512 0.80074 0.81304 0.81327 0.82734 0.82882 0.83735 0.83896 0.84896 0.85510 0.86528 0.87041 0.87590 0.89289 0.89917 0.89941 0.91589 0.92361 0.93078 0.93542 0.95579 0.96899 0.98288 0.99809 1.00467 1.01567 1.02092 1.02496 1.02952 1.05541 1.06190 1.06937 1.08506 1.09467 1.10647 1.11842 1.14056 1.14683 1.16208 1.17567 1.18580 1.20136 1.20478 1.21524 1.23661 1.25833 1.26531 1.27945 1.29385 1.30509 1.31451 1.33291 1.33423 1.34457 1.37240 1.38990 1.39986 1.41531 1.42950 1.44880 1.45477 1.46569 1.47115 1.48010 1.49072 1.50715 1.51778 1.52097 1.52658 1.52889 1.54959 1.56290 1.56618 1.57190 1.58261 1.58854 1.59310 1.60105 1.61053 1.61714 1.62806 1.65235 1.65806 1.66522 1.67214 1.67954 1.68934 1.69230 1.69698 1.71212 1.72576 1.73892 1.74448 1.75201 1.75979 1.77301 1.78621 1.79130 1.80684 1.81567 1.81899 1.83687 1.84316 1.85422 1.86130 1.87717 1.89653 1.90851 1.91936 1.92969 1.93671 1.94954 1.95842 1.96724 1.97105 1.97326 1.98543 1.99265 2.00179 2.01910 2.03538 2.04858 2.05268 2.06084 2.06750 2.08676 2.10100 2.12418 2.13784 2.16658 2.16931 2.22449 2.24778 2.27087 2.27486 2.29450 2.32335 2.33582 2.37893 2.38491 2.40571 2.41615 2.44397 2.46125 2.46996 2.47825 2.48892 2.50478 2.52068 2.53284 2.53574 2.53845 2.55607 2.57607 2.58289 2.59671 2.60146 2.61499 2.63418 2.65095 2.66005 2.68253 2.69272 2.70737 2.70879 2.71812 2.73546 2.73749 2.74793 2.76349 2.77095 2.78893 2.79738 2.80531 2.80930 2.81914 2.82737 2.83736 2.84638 2.86205 2.88028 2.89958 2.90817 2.93002 2.93663 2.95043 2.97381 2.98117 2.99527 3.00663 3.03375 3.04386 3.06189 3.07725 3.08442 3.08812 3.12228 3.16397 3.18676 3.18784 3.22360 3.23841 3.25114 3.28991 3.33995 3.34718 3.37720 3.40709 3.40970 3.42641 3.54580 3.55608 3.58497 3.62825 3.68859 3.79455 3.79572 3.80656 3.83053 3.83897 3.85825 3.86186 3.93337 4.00193 4.02851 4.02982 4.05122 4.12106 4.16223 4.17345 4.19460 4.30538 4.31977 4.35081 4.70785 4.83467 5.04925 5.10635 5.13213 5.15607 5.19039 5.23129 5.25536 5.38800 5.50089 5.61903 5.66871 5.90175 7.21845 7.96343 13.92691 14.02772 14.05450 17.36300 17.37489 17.49753 23.60015 23.82162 23.86475 23.92098 23.94246 23.97414 23.98344 23.99867 24.05216 24.08659 24.18042 35.54651 49.90565 49.92618 49.95711 50.01924 163.34110 189.15684 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 -0.238903 -0.085711 0.107811 -0.225981 -0.160955 -0.257467 -0.506729 0.106971 1.803852 -0.496890 -0.983786 -0.483616 -0.594882 -0.194023 -0.207275 -0.290784 -0.248046 -0.241416 0.185432 0.169531 0.176552 0.165678 0.161990 0.167732 0.173618 0.182654 0.187484 0.173219 0.178341 0.328286 0.348693 0.199092 0.190267 0.209259 -0.00000 -2.58390290e+00 3.80102337e-01 1.48376299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5676 0.9661 3.7713 7.6348 -125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831 -7.7478 18.4984 -10.7506 8.9421 -3.4173 4.6831 -145.0040 2.2176 26.5046 1.5905 14.2488 -6.3411 -10.2167 -12.9826 -2.9581 7.1497 -3857.8111 -2086.2598 -766.8465 190.8626 -16.8501 3.1363 141.2022 -9.5801 -10.1762 -982.6424 -813.4537 -543.6590 8.2932 -19.0946 4.4618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1524.4161879 1.731E-9 6.201E-6 -7.4486967,15.6948308,-8.2461341,-3.0231058,-3.38166,-0.6362046 C01 [X(C11H16N1O4P1S1)] 2.5853324 0.120687 -1.5244919 0.000002845 0.000004012 -0.000000478 -0.000008015 -0.000000440 -0.000020338 -0.000004887 -0.000003832 0.000007375 0.000010617 0.000009325 0.000008110 0.000000757 0.000007630 -0.000011001 -0.000006078 -0.000014685 0.000013431 -0.000007461 0.000002966 0.000012254 -0.000004949 0.000000763 0.000001319 -0.000001085 -0.000002664 0.000004974 -0.000005817 -0.000001535 0.000002898 0.000011525 0.000013074 -0.000024904 -0.000005375 -0.000003405 -0.000005272 0.000001644 -0.000003149 -0.000004275 0.000003826 -0.000004612 0.000005872 0.000005064 -0.000001078 0.000003373 0.000000390 0.000001938 0.000006652 0.000007398 0.000000657 0.000004954 0.000000828 -0.000001237 0.000013016 -0.000000699 -0.000006519 -0.000002737 -0.000002883 -0.000000734 -0.000005096 -0.000002397 -0.000000524 -0.000004846 -0.000001217 0.000000757 -0.000003706 -0.000001098 -0.000003891 0.000000260 -0.000001078 -0.000001339 -0.000000435 -0.000002672 -0.000003021 -0.000001480 0.000002146 -0.000002580 0.000004201 0.000002176 0.000001503 0.000003825 0.000004550 -0.000000511 0.000007926 0.000004579 0.000001271 0.000007979 0.000000254 -0.000004332 -0.000008865 -0.000001168 -0.000000663 -0.000009285 -0.000001594 0.000007490 -0.000003041 -0.000001219 0.000003883 -0.000002711 0.000001092 0.000005481 0.000000052 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; Gaussian 16 GINC-DEPAZ19 ALCAMI Optimization isocarbophos CONF40 water 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; Optimization isocarbophos CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1.95 1.6476 1.6181 1.6509 1.4767 1.334 1.394 1.4533 1.2195 1.0174 1.0143 1.5197 1.5155 1.091 1.4014 1.4917 1.3998 1.3889 1.093 1.0907 1.0932 1.0923 1.0934 1.0927 1.3914 1.0826 1.3932 1.0826 1.3949 1.0832 1.0836 1.0903 1.088 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 115.5987 115.2135 116.5105 102.9946 97.8223 106.5111 118.5471 122.4404 124.461 114.6966 115.0013 112.5909 108.9836 105.3915 107.0835 113.6956 110.703 110.6276 121.1378 118.4557 120.404 120.2644 118.4604 121.2751 124.1912 111.5681 124.231 109.1764 111.2773 110.3273 108.5241 108.5329 108.9416 110.8759 110.6603 109.3596 108.9437 108.4858 108.4536 120.6687 118.9956 120.33 119.4625 118.957 121.5795 119.9405 119.815 120.2446 120.1826 119.5518 120.264 109.8791 105.3067 110.9097 110.3022 110.3447 109.9916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -84.0169 42.5194 151.5524 29.4563 -97.3258 160.3121 177.3121 44.3906 -58.9156 168.1629 47.1929 -85.7287 80.2076 -157.4143 -39.5833 0.6532 179.5614 -83.0416 96.8712 -65.6175 175.5999 56.6522 179.0516 -61.1858 59.8617 61.8258 -178.4116 -57.3641 -63.4245 56.338 177.3856 59.0205 -61.9861 178.6037 178.3139 57.3072 -62.103 -56.3956 -177.4023 63.1876 -1.4267 178.663 179.1526 -0.7577 141.2464 -39.8459 -39.3441 139.5637 1.3679 -179.4915 -178.0573 1.0833 179.7642 -0.5847 -0.3239 179.3272 -0.8987 179.1591 179.9722 0.0299 0.8156 -179.6421 -178.8261 0.7162 -0.2116 -179.7507 179.7304 0.1913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00155 0.00246 0.00277 0.00322 0.00715 0.00724 0.00842 0.01042 0.01473 0.01745 0.01813 0.02122 0.02292 0.02481 0.02668 0.02788 0.02932 0.02982 0.03673 0.04307 0.04341 0.04436 0.04546 0.05660 0.06052 0.06832 0.07947 0.08262 0.08320 0.08439 0.10154 0.10733 0.11258 0.11357 0.11845 0.12094 0.12190 0.12210 0.12282 0.12499 0.12853 0.13062 0.13743 0.14449 0.14525 0.14675 0.14695 0.16369 0.18127 0.18387 0.18779 0.18943 0.19159 0.19237 0.19367 0.20282 0.21325 0.21987 0.23911 0.24729 0.25398 0.26612 0.28487 0.28945 0.29440 0.30888 0.32207 0.33386 0.33507 0.33638 0.33813 0.33943 0.34160 0.34376 0.34386 0.34683 0.34978 0.35190 0.35745 0.35835 0.36042 0.36141 0.36298 0.37501 0.37650 0.39728 0.43263 0.44795 0.45320 0.45568 0.46433 0.46939 0.50230 0.54095 0.78503 Angle between quadratic step and forces= 76.69 degrees. 1 2 0.00033449 0.00000014 0.00000014 0.00000001 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 3.68502 3.11354 3.05780 3.11984 2.79061 2.52094 2.63428 2.74638 2.30445 1.92254 1.91669 2.87182 2.86388 2.06173 2.64828 2.81899 2.64532 2.62463 2.06546 2.06118 2.06594 2.06421 2.06625 2.06481 2.62944 2.04591 2.63278 2.04573 2.63601 2.04704 2.04765 2.06040 2.05595 2.06051 2.01758 2.01086 2.03349 1.79760 1.70732 1.85897 2.06904 2.13699 2.17225 2.00183 2.00715 1.96508 1.90212 1.83943 1.86896 1.98436 1.93213 1.93082 2.11425 2.06744 2.10145 2.09901 2.06752 2.11665 2.16755 1.94723 2.16824 1.90549 1.94216 1.92557 1.89410 1.89426 1.90139 1.93515 1.93139 1.90869 1.90143 1.89343 1.89287 2.10607 2.07687 2.10016 2.08501 2.07619 2.12196 2.09336 2.09117 2.09866 2.09758 2.08657 2.09900 1.91775 1.83795 1.93574 1.92514 1.92588 1.91972 -1.46637 0.74210 2.64509 0.51411 -1.69866 2.79797 3.09468 0.77476 -1.02827 2.93500 0.82367 -1.49625 1.39989 -2.74740 -0.69086 0.01140 3.13394 -1.44935 1.69072 -1.14524 3.06480 0.98877 3.12504 -1.06789 1.04478 1.07906 -3.11387 -1.00119 -1.10697 0.98328 3.09596 1.03010 -1.08186 3.11722 3.11216 1.00020 -1.08390 -0.98429 -3.09625 1.10283 -0.02490 3.11826 3.12680 -0.01323 2.46521 -0.69544 -0.68668 2.43585 0.02387 -3.13272 -3.10769 0.01891 3.13748 -0.01020 -0.00565 3.12985 -0.01568 3.12692 3.14111 0.00052 0.01423 -3.13535 -3.12110 0.01250 -0.00369 -3.13724 3.13689 0.00334 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00003 0.00005 -0.00000 0.00008 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00004 -0.00016 -0.00017 -0.00017 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00035 0.00025 -0.00037 0.00024 -0.00038 0.00023 -0.00004 -0.00006 -0.00005 -0.00000 0.00002 -0.00007 -0.00007 0.00107 0.00107 0.00106 0.00006 0.00006 0.00008 0.00007 0.00006 0.00008 0.00008 0.00008 0.00010 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 0.00004 0.00005 0.00000 0.00001 -0.00015 -0.00014 -0.00011 -0.00010 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00005 -0.00000 0.00008 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00004 -0.00016 -0.00017 -0.00017 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00035 0.00025 -0.00037 0.00024 -0.00038 0.00023 -0.00004 -0.00006 -0.00005 -0.00000 0.00002 -0.00007 -0.00007 0.00107 0.00107 0.00106 0.00006 0.00006 0.00008 0.00007 0.00006 0.00008 0.00008 0.00008 0.00010 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 0.00004 0.00005 0.00000 0.00001 -0.00015 -0.00014 -0.00011 -0.00010 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 3.68499 3.11359 3.05779 3.11992 2.79060 2.52090 2.63426 2.74633 2.30449 1.92255 1.91671 2.87182 2.86388 2.06173 2.64828 2.81898 2.64531 2.62462 2.06546 2.06118 2.06593 2.06421 2.06625 2.06481 2.62945 2.04591 2.63278 2.04573 2.63600 2.04704 2.04765 2.06041 2.05595 2.06052 2.01758 2.01088 2.03350 1.79760 1.70728 1.85895 2.06905 2.13696 2.17229 2.00167 2.00698 1.96492 1.90214 1.83942 1.86897 1.98435 1.93213 1.93081 2.11425 2.06746 2.10144 2.09898 2.06756 2.11664 2.16755 1.94726 2.16821 1.90546 1.94216 1.92558 1.89411 1.89426 1.90140 1.93514 1.93138 1.90868 1.90143 1.89344 1.89288 2.10606 2.07687 2.10016 2.08501 2.07620 2.12196 2.09335 2.09117 2.09867 2.09759 2.08656 2.09900 1.91780 1.83796 1.93572 1.92511 1.92586 1.91972 -1.46637 0.74215 2.64510 0.51411 -1.69869 2.79799 3.09433 0.77502 -1.02864 2.93524 0.82329 -1.49602 1.39984 -2.74745 -0.69091 0.01140 3.13395 -1.44942 1.69065 -1.14417 3.06586 0.98983 3.12510 -1.06784 1.04486 1.07913 -3.11381 -1.00111 -1.10688 0.98337 3.09606 1.02998 -1.08199 3.11709 3.11205 1.00008 -1.08402 -0.98443 -3.09639 1.10269 -0.02486 3.11831 3.12681 -0.01321 2.46506 -0.69558 -0.68680 2.43575 0.02388 -3.13270 -3.10772 0.01889 3.13747 -0.01021 -0.00567 3.12984 -0.01570 3.12691 3.14108 0.00051 0.01424 -3.13534 -3.12111 0.01250 -0.00368 -3.13724 3.13689 0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002269 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.448806e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1745.7199763311 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 -0.0417901631 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.950027 0.000000 6.056604 4.384514 0.000000 3.048541 1.647616 4.026858 0.000000 3.018152 1.618117 3.274603 2.555759 0.000000 5.461078 3.549209 2.257229 2.859014 3.238916 0.000000 3.066311 1.650949 4.916955 2.486100 2.619614 3.508653 0.000000 6.947155 5.181699 1.476727 5.052078 3.994285 2.740267 5.334750 0.000000 4.867121 3.449020 2.338378 2.424117 3.095108 2.399799 4.389156 3.728891 0.000000 3.811780 2.668701 3.553272 1.394002 2.957883 3.003697 3.782566 4.851529 1.401408 0.000000 5.329355 3.560657 1.334022 2.876438 2.910070 1.219464 4.032258 2.417265 1.491746 2.520175 0.000000 6.423630 4.748379 2.439316 5.093842 3.465963 3.207268 4.724609 1.519699 4.394799 5.219832 3.109695 0.000000 8.138587 6.490275 2.380217 6.349899 5.160807 4.138958 6.790739 1.515498 4.664142 5.929687 3.605905 2.541132 0.000000 5.874199 4.697110 2.814135 3.688613 4.197985 3.557697 5.766409 4.252352 1.399842 2.406859 2.509686 5.172364 4.775925 0.000000 4.033558 3.531648 4.704292 2.391149 3.989378 4.356493 4.810778 6.092576 2.431855 1.388894 3.800550 6.507636 7.029930 2.789833 0.000000 6.029928 5.242796 4.172168 4.171533 4.986093 4.753465 6.493581 5.626189 2.425430 2.777698 3.790939 6.472518 6.086175 1.391442 2.416803 0.000000 5.219219 4.762863 4.950128 3.666844 4.899371 5.073437 6.091025 6.415789 2.801735 2.402818 4.293232 7.048700 7.095019 2.412334 1.393205 1.394916 0.000000 3.401092 2.718783 3.569426 3.522118 1.453322 4.283341 3.997405 4.423415 3.451853 3.449882 3.587683 3.987551 5.243906 4.143587 4.147955 4.749073 4.751267 0.000000 7.366549 5.489046 2.077892 5.166165 4.552069 2.460713 5.398456 1.091019 3.974015 5.060691 2.550492 2.161505 2.156859 4.576198 6.346489 5.964703 6.725372 5.216308 0.000000 7.331924 5.668593 3.385826 6.066876 4.447886 4.005747 5.428825 2.143675 5.430446 6.266662 4.076166 1.092995 2.797802 6.179319 7.575413 7.506144 8.120059 4.980432 2.508430 0.000000 5.677229 3.936368 2.712036 4.370163 2.884914 2.697869 3.696894 2.168454 4.170339 4.751935 2.894683 1.090730 3.485976 5.193720 6.088509 6.442951 6.822752 3.761807 2.494037 1.772523 0.000000 6.185087 4.732042 2.688323 5.278447 3.239782 3.880594 4.981150 2.158462 4.540947 5.315575 3.510219 1.093246 2.781179 5.204431 6.493159 6.407021 6.970307 3.392605 3.066734 1.774664 1.777363 0.000000 8.634721 6.976438 2.616794 6.590349 5.753641 4.342147 7.348433 2.160955 4.634945 5.996009 3.741234 3.484985 1.092332 4.497843 6.999810 5.763224 6.898448 5.814409 2.484090 3.795451 4.311916 3.776039 0.000000 7.977141 6.503065 2.639011 6.518407 5.035727 4.693978 6.998576 2.159073 4.810287 6.027754 3.966763 2.784859 1.093413 4.809631 7.028029 6.015395 7.022315 4.827648 3.066044 3.143245 3.780588 2.577528 1.778825 0.000000 8.913994 7.230393 3.343003 7.182817 5.902232 4.804573 7.345176 2.142073 5.656781 6.885614 4.476984 2.801630 1.092652 5.841745 8.041045 7.165826 8.161300 6.062411 2.504522 2.614644 3.798496 3.145445 1.773117 1.773636 0.000000 6.762327 5.470546 2.561330 4.563658 4.735578 3.788454 6.426419 3.851523 2.144989 3.386536 2.701132 4.982222 4.077650 1.082649 3.872465 2.151671 3.396067 4.615563 4.192367 5.902646 5.213032 5.035775 3.636583 4.133754 5.139088 0.000000 3.627845 3.566729 5.628095 2.592338 4.381517 5.045785 4.809807 6.962019 3.401957 2.134679 4.654159 7.230323 7.982470 3.872047 1.082555 3.407536 2.166242 4.602112 7.194227 8.286406 6.697702 7.202519 8.012357 7.971678 8.968438 4.954604 0.000000 7.005307 6.294190 4.841496 5.254771 5.943919 5.661640 7.563894 6.243511 3.403988 3.860940 4.654930 7.195285 6.475674 2.146711 3.399249 1.083246 2.154393 5.558715 6.604607 8.195216 7.284420 7.086063 6.025255 6.347632 7.552430 2.476755 4.307606 0.000000 5.727480 5.572260 6.007390 4.534605 5.812971 6.137280 6.941160 7.478561 3.885298 3.383295 5.376750 8.102576 8.101491 3.395940 2.145760 2.154869 1.083572 5.560432 7.799514 9.179005 7.876426 7.976858 7.869309 7.980174 9.177844 4.294479 2.494659 2.486645 0.000000 3.975306 2.272486 4.389590 2.692948 2.782631 2.784904 1.017363 4.632004 4.178644 3.857056 3.519926 4.086824 6.129394 5.571244 5.060917 6.467883 6.253471 4.235334 4.561831 4.723219 3.029305 4.537765 6.674558 6.464412 6.616439 6.104699 5.236466 7.518042 7.187477 0.000000 3.209393 2.273717 5.629881 3.428436 3.080320 4.368975 1.014267 5.900316 5.302060 4.705119 4.883897 5.059783 7.326185 6.659284 5.671950 7.381716 6.956423 4.350727 6.014028 5.646538 4.021190 5.238067 7.985630 7.479466 7.795423 7.292678 5.594633 8.443360 7.772666 1.690135 0.000000 3.139500 3.034410 4.624964 4.161173 2.092502 5.228357 4.277091 5.362352 4.468289 4.262517 4.633224 4.719055 6.150740 5.148833 4.796802 5.609405 5.451712 1.090317 6.169475 5.617450 4.443264 4.023769 6.791809 5.657522 6.898285 5.657826 5.056794 6.391287 6.141311 4.696902 4.410180 0.000000 4.453979 3.567630 3.127439 4.254329 2.032392 4.323878 4.615683 3.786497 3.688691 4.064584 3.542676 3.334267 4.404597 4.226025 4.870088 5.013026 5.297476 1.087963 4.714158 4.280567 3.388265 2.565270 5.051882 3.874016 5.182977 4.441899 5.470974 5.716270 6.155025 4.653060 4.946019 1.787632 0.000000 3.495999 2.988373 3.650382 3.363986 2.105275 4.429192 4.483243 4.781954 2.993830 2.924485 3.566797 4.666278 5.514598 3.450430 3.350992 3.826302 3.782205 1.090374 5.537395 5.717474 4.493080 4.143129 5.899944 5.095607 6.448931 4.041233 3.872213 4.605195 4.538023 4.747140 4.986025 1.790072 1.784298 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:3.4663,-1.1769,.7301;1.7498,-1.1939,-.195;-2.3964,.2027,.092;1.4368,.1198,-1.1389;.4498,-1.2698,.7655;-1.303,-.3586,-1.8012;1.5473,-2.3547,-1.3514;-3.4193,-.8393,-.1282;-.4761,1.4301,-.4316;.9061,1.3014,-.6236;-1.4119,.3281,-.7994;-2.8658,-2.1795,.3268;-4.6332,-.3837,.6564;-.9665,2.6264,.1049;1.7773,2.3359,-.3077;-.1026,3.673,.4126;1.2689,3.5278,.2039;.3917,-.7329,2.1147;-3.6363,-.8546,-1.1974;-3.6266,-2.9505,.1809;-1.9785,-2.4557,-.2443;-2.6073,-2.1429,1.3884;-4.9742,.5953,.3121;-4.4026,-.3241,1.7236;-5.4448,-1.1019,.5175;-2.032,2.7321,.2648;2.8393,2.192,-.461;-.4986,4.5977,.8144;1.9468,4.338,.4454;.6275,-2.3658,-1.7861;1.8653,-3.2813,-1.0889;1.0755,-1.2825,2.7622;-.6362,-.8811,2.4388;.6352,.3299,2.1214; 0.4590282 0.3081661 0.2225104 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= 1.36D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.95D-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= 525 524 525 525 525 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.41618786592 -1524.41618786598 -0.000000000060 -1524.41618787 2 1.520118902911e+03 -7.084535098406e+03 2.294309515828e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10504 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= 840000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 6.28D+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= 3.74D+01 9.49D-01. 102 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 2.97D-01 5.86D-02. 102 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.71D-03 4.93D-03. 102 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 9.05D-06 2.55D-04. 91 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 1.85D-08 1.34D-05. 37 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 2.49D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 3.18D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.811 7.701 289.661 -1.827 29.092 230.894 321.409 7.268 290.295 3.261 35.675 244.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50264.600S Wed Sep 4 22:37:43 2024 -88.81320 -77.20240 -19.17472 -19.17352 -19.16307 -19.12437 -14.32865 -10.32089 -10.25956 -10.23377 -10.22286 -10.20550 -10.19279 -10.19009 -10.18763 -10.18428 -10.15818 -10.15676 -7.90124 -6.68349 -5.86573 -5.85802 -5.85755 -4.84631 -4.84521 -4.84336 -1.11841 -1.09686 -1.05150 -1.03139 -0.91056 -0.87544 -0.80713 -0.77423 -0.76864 -0.73978 -0.70816 -0.69326 -0.67116 -0.63910 -0.62670 -0.58636 -0.56086 -0.54923 -0.53354 -0.52592 -0.51091 -0.50158 -0.49302 -0.47938 -0.47519 -0.46427 -0.46152 -0.44953 -0.44274 -0.43922 -0.41906 -0.40799 -0.40027 -0.38990 -0.38693 -0.38283 -0.37233 -0.37006 -0.36242 -0.35647 -0.33971 -0.33654 -0.33587 -0.31470 -0.30561 -0.29724 -0.27391 -0.26610 -0.25658 -0.25025 -0.05629 -0.02783 -0.00472 0.01012 0.01406 0.01772 0.02072 0.02507 0.02923 0.03363 0.03593 0.03899 0.04444 0.04649 0.05380 0.05690 0.06130 0.06285 0.06846 0.07368 0.07585 0.07668 0.07909 0.08440 0.08693 0.09666 0.10017 0.10474 0.10532 0.10810 0.11188 0.11547 0.12106 0.12598 0.12756 0.13016 0.13167 0.13788 0.14040 0.14361 0.14479 0.15061 0.15447 0.16026 0.16224 0.16430 0.16966 0.17432 0.17699 0.18216 0.18398 0.18949 0.19281 0.19713 0.20057 0.20380 0.20585 0.20898 0.21203 0.21663 0.21739 0.22140 0.22389 0.22618 0.23178 0.23548 0.24072 0.24304 0.24621 0.24846 0.25139 0.25668 0.25902 0.26374 0.26489 0.26848 0.27420 0.27559 0.28202 0.28286 0.28889 0.29062 0.30235 0.30522 0.31083 0.31491 0.31726 0.32397 0.32594 0.33269 0.33443 0.33990 0.34433 0.35042 0.35392 0.36142 0.36620 0.37195 0.37273 0.38133 0.38360 0.39024 0.39076 0.40263 0.41165 0.41236 0.41528 0.42626 0.43914 0.44164 0.45690 0.46486 0.47576 0.48470 0.49564 0.50364 0.51639 0.51943 0.52917 0.53246 0.53734 0.54385 0.55056 0.55566 0.56149 0.56902 0.57195 0.58624 0.59385 0.59603 0.60595 0.61436 0.61850 0.62439 0.64328 0.64420 0.65083 0.65812 0.66608 0.67525 0.68294 0.68721 0.69607 0.70414 0.70500 0.71387 0.71572 0.72062 0.72533 0.72869 0.73282 0.73977 0.75446 0.75707 0.76815 0.77648 0.78065 0.79512 0.80074 0.81304 0.81327 0.82734 0.82882 0.83735 0.83896 0.84896 0.85510 0.86528 0.87041 0.87590 0.89289 0.89917 0.89941 0.91589 0.92361 0.93078 0.93542 0.95579 0.96899 0.98288 0.99809 1.00467 1.01567 1.02092 1.02496 1.02952 1.05541 1.06190 1.06937 1.08506 1.09467 1.10647 1.11842 1.14056 1.14683 1.16208 1.17567 1.18580 1.20136 1.20478 1.21524 1.23661 1.25833 1.26531 1.27945 1.29385 1.30509 1.31451 1.33291 1.33423 1.34457 1.37240 1.38990 1.39986 1.41531 1.42950 1.44880 1.45477 1.46569 1.47115 1.48010 1.49072 1.50715 1.51778 1.52097 1.52658 1.52889 1.54959 1.56290 1.56618 1.57190 1.58261 1.58854 1.59310 1.60105 1.61053 1.61714 1.62806 1.65235 1.65806 1.66522 1.67214 1.67954 1.68934 1.69230 1.69698 1.71212 1.72576 1.73892 1.74448 1.75201 1.75979 1.77301 1.78621 1.79130 1.80684 1.81567 1.81899 1.83687 1.84316 1.85422 1.86130 1.87717 1.89653 1.90851 1.91936 1.92969 1.93671 1.94954 1.95842 1.96724 1.97105 1.97326 1.98543 1.99265 2.00179 2.01910 2.03538 2.04858 2.05268 2.06084 2.06750 2.08676 2.10100 2.12418 2.13784 2.16658 2.16931 2.22449 2.24778 2.27087 2.27486 2.29450 2.32335 2.33582 2.37893 2.38491 2.40571 2.41615 2.44397 2.46125 2.46996 2.47825 2.48892 2.50478 2.52068 2.53284 2.53574 2.53845 2.55607 2.57607 2.58289 2.59671 2.60146 2.61499 2.63418 2.65095 2.66005 2.68253 2.69272 2.70737 2.70879 2.71812 2.73546 2.73749 2.74793 2.76349 2.77095 2.78893 2.79738 2.80531 2.80930 2.81914 2.82737 2.83736 2.84638 2.86205 2.88028 2.89958 2.90817 2.93002 2.93663 2.95043 2.97381 2.98117 2.99527 3.00663 3.03375 3.04386 3.06189 3.07725 3.08442 3.08812 3.12228 3.16397 3.18676 3.18784 3.22360 3.23841 3.25114 3.28991 3.33995 3.34718 3.37720 3.40709 3.40970 3.42641 3.54580 3.55608 3.58497 3.62825 3.68859 3.79455 3.79572 3.80656 3.83053 3.83897 3.85825 3.86186 3.93337 4.00193 4.02851 4.02982 4.05122 4.12106 4.16223 4.17345 4.19460 4.30538 4.31977 4.35081 4.70785 4.83467 5.04925 5.10635 5.13213 5.15607 5.19039 5.23129 5.25536 5.38800 5.50089 5.61903 5.66871 5.90175 7.21845 7.96343 13.92691 14.02772 14.05450 17.36300 17.37489 17.49753 23.60015 23.82162 23.86475 23.92098 23.94246 23.97414 23.98344 23.99867 24.05216 24.08659 24.18042 35.54651 49.90565 49.92618 49.95711 50.01924 163.34110 189.15684 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 -0.238903 -0.085711 0.107811 -0.225981 -0.160955 -0.257467 -0.506729 0.106971 1.803852 -0.496890 -0.983786 -0.483616 -0.594882 -0.194023 -0.207275 -0.290784 -0.248046 -0.241416 0.185432 0.169531 0.176552 0.165678 0.161990 0.167732 0.173618 0.182654 0.187484 0.173219 0.178341 0.328286 0.348693 0.199092 0.190267 0.209259 -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 -0.238903 -0.085711 0.107811 -0.225981 -0.160955 -0.257467 0.170250 0.292403 1.803852 -0.496890 -0.983786 0.028146 -0.091543 -0.011368 -0.019791 -0.117564 -0.069705 0.357202 0.00000 -2.58390289e+00 3.80102295e-01 1.48376296e+00 3.06811158e+02 7.70129501e+00 2.89660874e+02 -1.82738515e+00 2.90923482e+01 2.30894441e+02 -11.3923 0.0015 0.0022 0.0027 0.1809 9.2087 19.1834 31.5090 47.6134 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 14.1056 31.4084 47.5341 67.0385 80.8244 87.8712 100.4714 113.5940 121.1657 147.7506 171.7615 194.2254 225.0709 228.1280 238.5061 245.2929 276.6424 288.1231 315.9313 332.1142 366.8768 378.3853 408.9749 412.5531 437.9734 459.1050 484.4100 495.8951 546.8870 563.5442 583.6042 602.0164 666.9255 718.9292 727.4578 741.5791 779.6282 801.4173 823.5402 855.6774 893.3635 899.0119 915.7735 918.9239 949.5298 960.2783 979.3389 1011.6959 1013.7150 1026.5003 1058.2225 1092.6676 1120.1401 1154.9186 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-0.000003041 -0.000001219 0.000003883 -0.000002712 0.000001092 0.000005482 0.000000052 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isocarbophos CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1745.7199763311 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 -0.0417901631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950027 0.000000 6.056604 4.384514 0.000000 3.048541 1.647616 4.026858 0.000000 3.018152 1.618117 3.274603 2.555759 0.000000 5.461078 3.549209 2.257229 2.859014 3.238916 0.000000 3.066311 1.650949 4.916955 2.486100 2.619614 3.508653 0.000000 6.947155 5.181699 1.476727 5.052078 3.994285 2.740267 5.334750 0.000000 4.867121 3.449020 2.338378 2.424117 3.095108 2.399799 4.389156 3.728891 0.000000 3.811780 2.668701 3.553272 1.394002 2.957883 3.003697 3.782566 4.851529 1.401408 0.000000 5.329355 3.560657 1.334022 2.876438 2.910070 1.219464 4.032258 2.417265 1.491746 2.520175 0.000000 6.423630 4.748379 2.439316 5.093842 3.465963 3.207268 4.724609 1.519699 4.394799 5.219832 3.109695 0.000000 8.138587 6.490275 2.380217 6.349899 5.160807 4.138958 6.790739 1.515498 4.664142 5.929687 3.605905 2.541132 0.000000 5.874199 4.697110 2.814135 3.688613 4.197985 3.557697 5.766409 4.252352 1.399842 2.406859 2.509686 5.172364 4.775925 0.000000 4.033558 3.531648 4.704292 2.391149 3.989378 4.356493 4.810778 6.092576 2.431855 1.388894 3.800550 6.507636 7.029930 2.789833 0.000000 6.029928 5.242796 4.172168 4.171533 4.986093 4.753465 6.493581 5.626189 2.425430 2.777698 3.790939 6.472518 6.086175 1.391442 2.416803 0.000000 5.219219 4.762863 4.950128 3.666844 4.899371 5.073437 6.091025 6.415789 2.801735 2.402818 4.293232 7.048700 7.095019 2.412334 1.393205 1.394916 0.000000 3.401092 2.718783 3.569426 3.522118 1.453322 4.283341 3.997405 4.423415 3.451853 3.449882 3.587683 3.987551 5.243906 4.143587 4.147955 4.749073 4.751267 0.000000 7.366549 5.489046 2.077892 5.166165 4.552069 2.460713 5.398456 1.091019 3.974015 5.060691 2.550492 2.161505 2.156859 4.576198 6.346489 5.964703 6.725372 5.216308 0.000000 7.331924 5.668593 3.385826 6.066876 4.447886 4.005747 5.428825 2.143675 5.430446 6.266662 4.076166 1.092995 2.797802 6.179319 7.575413 7.506144 8.120059 4.980432 2.508430 0.000000 5.677229 3.936368 2.712036 4.370163 2.884914 2.697869 3.696894 2.168454 4.170339 4.751935 2.894683 1.090730 3.485976 5.193720 6.088509 6.442951 6.822752 3.761807 2.494037 1.772523 0.000000 6.185087 4.732042 2.688323 5.278447 3.239782 3.880594 4.981150 2.158462 4.540947 5.315575 3.510219 1.093246 2.781179 5.204431 6.493159 6.407021 6.970307 3.392605 3.066734 1.774664 1.777363 0.000000 8.634721 6.976438 2.616794 6.590349 5.753641 4.342147 7.348433 2.160955 4.634945 5.996009 3.741234 3.484985 1.092332 4.497843 6.999810 5.763224 6.898448 5.814409 2.484090 3.795451 4.311916 3.776039 0.000000 7.977141 6.503065 2.639011 6.518407 5.035727 4.693978 6.998576 2.159073 4.810287 6.027754 3.966763 2.784859 1.093413 4.809631 7.028029 6.015395 7.022315 4.827648 3.066044 3.143245 3.780588 2.577528 1.778825 0.000000 8.913994 7.230393 3.343003 7.182817 5.902232 4.804573 7.345176 2.142073 5.656781 6.885614 4.476984 2.801630 1.092652 5.841745 8.041045 7.165826 8.161300 6.062411 2.504522 2.614644 3.798496 3.145445 1.773117 1.773636 0.000000 6.762327 5.470546 2.561330 4.563658 4.735578 3.788454 6.426419 3.851523 2.144989 3.386536 2.701132 4.982222 4.077650 1.082649 3.872465 2.151671 3.396067 4.615563 4.192367 5.902646 5.213032 5.035775 3.636583 4.133754 5.139088 0.000000 3.627845 3.566729 5.628095 2.592338 4.381517 5.045785 4.809807 6.962019 3.401957 2.134679 4.654159 7.230323 7.982470 3.872047 1.082555 3.407536 2.166242 4.602112 7.194227 8.286406 6.697702 7.202519 8.012357 7.971678 8.968438 4.954604 0.000000 7.005307 6.294190 4.841496 5.254771 5.943919 5.661640 7.563894 6.243511 3.403988 3.860940 4.654930 7.195285 6.475674 2.146711 3.399249 1.083246 2.154393 5.558715 6.604607 8.195216 7.284420 7.086063 6.025255 6.347632 7.552430 2.476755 4.307606 0.000000 5.727480 5.572260 6.007390 4.534605 5.812971 6.137280 6.941160 7.478561 3.885298 3.383295 5.376750 8.102576 8.101491 3.395940 2.145760 2.154869 1.083572 5.560432 7.799514 9.179005 7.876426 7.976858 7.869309 7.980174 9.177844 4.294479 2.494659 2.486645 0.000000 3.975306 2.272486 4.389590 2.692948 2.782631 2.784904 1.017363 4.632004 4.178644 3.857056 3.519926 4.086824 6.129394 5.571244 5.060917 6.467883 6.253471 4.235334 4.561831 4.723219 3.029305 4.537765 6.674558 6.464412 6.616439 6.104699 5.236466 7.518042 7.187477 0.000000 3.209393 2.273717 5.629881 3.428436 3.080320 4.368975 1.014267 5.900316 5.302060 4.705119 4.883897 5.059783 7.326185 6.659284 5.671950 7.381716 6.956423 4.350727 6.014028 5.646538 4.021190 5.238067 7.985630 7.479466 7.795423 7.292678 5.594633 8.443360 7.772666 1.690135 0.000000 3.139500 3.034410 4.624964 4.161173 2.092502 5.228357 4.277091 5.362352 4.468289 4.262517 4.633224 4.719055 6.150740 5.148833 4.796802 5.609405 5.451712 1.090317 6.169475 5.617450 4.443264 4.023769 6.791809 5.657522 6.898285 5.657826 5.056794 6.391287 6.141311 4.696902 4.410180 0.000000 4.453979 3.567630 3.127439 4.254329 2.032392 4.323878 4.615683 3.786497 3.688691 4.064584 3.542676 3.334267 4.404597 4.226025 4.870088 5.013026 5.297476 1.087963 4.714158 4.280567 3.388265 2.565270 5.051882 3.874016 5.182977 4.441899 5.470974 5.716270 6.155025 4.653060 4.946019 1.787632 0.000000 3.495999 2.988373 3.650382 3.363986 2.105275 4.429192 4.483243 4.781954 2.993830 2.924485 3.566797 4.666278 5.514598 3.450430 3.350992 3.826302 3.782205 1.090374 5.537395 5.717474 4.493080 4.143129 5.899944 5.095607 6.448931 4.041233 3.872213 4.605195 4.538023 4.747140 4.986025 1.790072 1.784298 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:3.4663,-1.1769,.7301;1.7498,-1.1939,-.195;-2.3964,.2027,.092;1.4368,.1198,-1.1389;.4498,-1.2698,.7655;-1.303,-.3586,-1.8012;1.5473,-2.3547,-1.3514;-3.4193,-.8393,-.1282;-.4761,1.4301,-.4316;.9061,1.3014,-.6236;-1.4119,.3281,-.7994;-2.8658,-2.1795,.3268;-4.6332,-.3837,.6564;-.9665,2.6264,.1049;1.7773,2.3359,-.3077;-.1026,3.673,.4126;1.2689,3.5278,.2039;.3917,-.7329,2.1147;-3.6363,-.8546,-1.1974;-3.6266,-2.9505,.1809;-1.9785,-2.4557,-.2443;-2.6073,-2.1429,1.3884;-4.9742,.5953,.3121;-4.4026,-.3241,1.7236;-5.4448,-1.1019,.5175;-2.032,2.7321,.2648;2.8393,2.192,-.461;-.4986,4.5977,.8144;1.9468,4.338,.4454;.6275,-2.3658,-1.7861;1.8653,-3.2813,-1.0889;1.0755,-1.2825,2.7622;-.6362,-.8811,2.4388;.6352,.3299,2.1214; 0.4590282 0.3081661 0.2225104 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= 1.36D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.95D-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= 525 524 525 525 525 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.41618786596 -1524.41618786605 -0.000000000092 -1524.41618787 2 1.520118902918e+03 -7.084535098658e+03 2.294309516073e+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. PT843.100S Wed Sep 4 22:39:34 2024 -88.81320 -77.20240 -19.17472 -19.17352 -19.16307 -19.12437 -14.32865 -10.32089 -10.25956 -10.23377 -10.22286 -10.20550 -10.19279 -10.19009 -10.18763 -10.18428 -10.15818 -10.15676 -7.90124 -6.68349 -5.86573 -5.85802 -5.85755 -4.84631 -4.84521 -4.84336 -1.11841 -1.09686 -1.05150 -1.03139 -0.91056 -0.87544 -0.80713 -0.77423 -0.76864 -0.73978 -0.70816 -0.69326 -0.67116 -0.63910 -0.62670 -0.58636 -0.56086 -0.54923 -0.53354 -0.52592 -0.51091 -0.50158 -0.49302 -0.47938 -0.47519 -0.46427 -0.46152 -0.44953 -0.44274 -0.43922 -0.41906 -0.40799 -0.40027 -0.38990 -0.38693 -0.38283 -0.37233 -0.37006 -0.36242 -0.35647 -0.33971 -0.33654 -0.33587 -0.31470 -0.30561 -0.29724 -0.27391 -0.26610 -0.25658 -0.25025 -0.05629 -0.02783 -0.00472 0.01012 0.01406 0.01772 0.02072 0.02507 0.02923 0.03363 0.03593 0.03899 0.04444 0.04649 0.05380 0.05690 0.06130 0.06285 0.06846 0.07368 0.07585 0.07668 0.07909 0.08440 0.08693 0.09666 0.10017 0.10474 0.10532 0.10810 0.11188 0.11547 0.12106 0.12598 0.12756 0.13016 0.13167 0.13788 0.14040 0.14361 0.14479 0.15061 0.15447 0.16026 0.16224 0.16430 0.16966 0.17432 0.17699 0.18216 0.18398 0.18949 0.19281 0.19713 0.20057 0.20380 0.20585 0.20898 0.21203 0.21663 0.21739 0.22140 0.22389 0.22618 0.23178 0.23548 0.24072 0.24304 0.24621 0.24846 0.25139 0.25668 0.25902 0.26374 0.26489 0.26848 0.27420 0.27559 0.28202 0.28286 0.28889 0.29062 0.30235 0.30522 0.31083 0.31491 0.31726 0.32397 0.32594 0.33269 0.33443 0.33990 0.34433 0.35042 0.35392 0.36142 0.36620 0.37195 0.37273 0.38133 0.38360 0.39024 0.39076 0.40263 0.41165 0.41236 0.41528 0.42626 0.43914 0.44164 0.45690 0.46486 0.47576 0.48470 0.49564 0.50364 0.51639 0.51943 0.52917 0.53246 0.53734 0.54385 0.55056 0.55566 0.56149 0.56902 0.57195 0.58624 0.59385 0.59603 0.60595 0.61436 0.61850 0.62439 0.64328 0.64420 0.65083 0.65812 0.66608 0.67525 0.68294 0.68721 0.69607 0.70414 0.70500 0.71387 0.71572 0.72062 0.72533 0.72869 0.73282 0.73977 0.75446 0.75707 0.76815 0.77648 0.78065 0.79512 0.80074 0.81304 0.81327 0.82734 0.82882 0.83735 0.83896 0.84896 0.85510 0.86528 0.87041 0.87590 0.89289 0.89917 0.89941 0.91589 0.92361 0.93078 0.93542 0.95579 0.96899 0.98288 0.99809 1.00467 1.01567 1.02092 1.02496 1.02952 1.05541 1.06190 1.06937 1.08506 1.09467 1.10647 1.11842 1.14056 1.14683 1.16208 1.17567 1.18580 1.20136 1.20478 1.21524 1.23661 1.25833 1.26531 1.27945 1.29385 1.30509 1.31451 1.33291 1.33423 1.34457 1.37240 1.38990 1.39986 1.41531 1.42950 1.44880 1.45477 1.46569 1.47115 1.48010 1.49072 1.50715 1.51778 1.52097 1.52658 1.52889 1.54959 1.56290 1.56618 1.57190 1.58261 1.58854 1.59310 1.60105 1.61053 1.61714 1.62806 1.65235 1.65806 1.66522 1.67214 1.67954 1.68934 1.69230 1.69698 1.71212 1.72576 1.73892 1.74448 1.75201 1.75979 1.77301 1.78621 1.79130 1.80684 1.81567 1.81899 1.83687 1.84316 1.85422 1.86130 1.87717 1.89653 1.90851 1.91936 1.92969 1.93671 1.94954 1.95842 1.96724 1.97105 1.97326 1.98543 1.99265 2.00179 2.01910 2.03538 2.04858 2.05268 2.06084 2.06750 2.08676 2.10100 2.12418 2.13784 2.16658 2.16931 2.22449 2.24778 2.27087 2.27486 2.29450 2.32335 2.33582 2.37893 2.38491 2.40571 2.41615 2.44397 2.46125 2.46996 2.47825 2.48892 2.50478 2.52068 2.53284 2.53574 2.53845 2.55607 2.57607 2.58289 2.59671 2.60146 2.61499 2.63418 2.65095 2.66005 2.68253 2.69272 2.70737 2.70879 2.71812 2.73546 2.73749 2.74793 2.76349 2.77095 2.78893 2.79738 2.80531 2.80930 2.81914 2.82737 2.83736 2.84638 2.86205 2.88028 2.89958 2.90817 2.93002 2.93663 2.95043 2.97381 2.98117 2.99527 3.00663 3.03375 3.04386 3.06189 3.07725 3.08442 3.08812 3.12228 3.16397 3.18676 3.18784 3.22360 3.23841 3.25114 3.28991 3.33995 3.34718 3.37720 3.40709 3.40970 3.42641 3.54580 3.55608 3.58497 3.62825 3.68859 3.79455 3.79572 3.80656 3.83053 3.83897 3.85825 3.86186 3.93337 4.00193 4.02851 4.02982 4.05122 4.12106 4.16223 4.17345 4.19460 4.30538 4.31977 4.35081 4.70785 4.83467 5.04925 5.10635 5.13213 5.15607 5.19039 5.23129 5.25536 5.38800 5.50089 5.61903 5.66871 5.90175 7.21845 7.96343 13.92691 14.02772 14.05450 17.36300 17.37489 17.49753 23.60015 23.82162 23.86475 23.92098 23.94246 23.97414 23.98344 23.99867 24.05216 24.08659 24.18042 35.54651 49.90565 49.92618 49.95711 50.01924 163.34110 189.15684 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 -0.238903 -0.085711 0.107811 -0.225981 -0.160955 -0.257467 -0.506729 0.106971 1.803852 -0.496890 -0.983786 -0.483616 -0.594882 -0.194023 -0.207275 -0.290784 -0.248046 -0.241416 0.185432 0.169531 0.176552 0.165678 0.161990 0.167732 0.173618 0.182654 0.187484 0.173219 0.178341 0.328286 0.348693 0.199092 0.190267 0.209259 -0.00000 -6.5676 0.9661 3.7713 7.6348 -125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831 -7.7478 18.4984 -10.7506 8.9421 -3.4173 4.6831 -145.0040 2.2176 26.5046 1.5905 14.2488 -6.3411 -10.2167 -12.9826 -2.9581 7.1497 -3857.8111 -2086.2598 -766.8465 190.8626 -16.8501 3.1363 141.2022 -9.5801 -10.1762 -982.6424 -813.4537 -543.6590 8.2932 -19.0946 4.4618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction isocarbophos CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4161879 RMSD=2.647e-10 Dipole=2.5853324,0.120687,-1.5244919 Quadrupole=-7.4486964,15.6948305,-8.2461341,-3.0231058,-3.3816602,-0.6362046 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.5376727345 -0.5409937384 -0.7659286719 0 -1.829307457 -0.914753597 0.0968563642 0 2.4792511102 -0.1550129117 -0.1913867816 0 -1.2973733172 0.2347913169 1.1505307905 0 -0.5743230752 -1.0955073199 -0.9084520486 0 1.3442514948 -0.7249471472 1.6746339841 0 -1.7916707172 -2.201590813 1.1304255731 0 3.3293439447 -1.3593986972 -0.1046754474 0 0.785120481 1.2967583165 0.5088241411 0 -0.5965760953 1.365128063 0.7328430626 0 1.5423543578 0.0323811926 0.7395928538 0 2.5642013218 -2.5460645964 -0.6666952484 0 4.5858856522 -1.0216228245 -0.8816853529 0 1.4479896967 2.450002689 0.072716676 0 -1.2997854147 2.5480617116 0.5452483034 0 0.7541474118 3.6428374065 -0.1057211034 0 -0.6193479082 3.6917169419 0.1328430206 0 -0.45607538 -0.4431953779 -2.201762496 0 3.559764637 -1.513769083 0.9505012714 0 3.1968737673 -3.4360904303 -0.6195974903 0 1.6546238992 -2.7368698035 -0.0957709652 0 2.2962703597 -2.3650540573 -1.7110303459 0 5.0824918426 -0.1461772493 -0.4572262319 0 4.3490416727 -0.8217735541 -1.9302638895 0 5.2768567323 -1.8669377408 -0.8382123556 0 2.5139701046 2.4048217833 -0.1110562018 0 -2.3683265561 2.5557396621 0.7187031052 0 1.2834348813 4.530376931 -0.4306067821 0 -1.1655673918 4.6168341961 -0.0083344982 0 -0.877673429 -2.3977756281 1.5318579589 0 -2.2559180077 -3.0372897282 0.7915744415 0 -1.2288946656 -0.8135537878 -2.8758372836 0 0.529994489 -0.7158644522 -2.5718735365 0 -0.5294947303 0.6398863196 -2.0994946114 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isocarbophos CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1745.7199763311 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 -0.0417901631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950027 0.000000 6.056604 4.384514 0.000000 3.048541 1.647616 4.026858 0.000000 3.018152 1.618117 3.274603 2.555759 0.000000 5.461078 3.549209 2.257229 2.859014 3.238916 0.000000 3.066311 1.650949 4.916955 2.486100 2.619614 3.508653 0.000000 6.947155 5.181699 1.476727 5.052078 3.994285 2.740267 5.334750 0.000000 4.867121 3.449020 2.338378 2.424117 3.095108 2.399799 4.389156 3.728891 0.000000 3.811780 2.668701 3.553272 1.394002 2.957883 3.003697 3.782566 4.851529 1.401408 0.000000 5.329355 3.560657 1.334022 2.876438 2.910070 1.219464 4.032258 2.417265 1.491746 2.520175 0.000000 6.423630 4.748379 2.439316 5.093842 3.465963 3.207268 4.724609 1.519699 4.394799 5.219832 3.109695 0.000000 8.138587 6.490275 2.380217 6.349899 5.160807 4.138958 6.790739 1.515498 4.664142 5.929687 3.605905 2.541132 0.000000 5.874199 4.697110 2.814135 3.688613 4.197985 3.557697 5.766409 4.252352 1.399842 2.406859 2.509686 5.172364 4.775925 0.000000 4.033558 3.531648 4.704292 2.391149 3.989378 4.356493 4.810778 6.092576 2.431855 1.388894 3.800550 6.507636 7.029930 2.789833 0.000000 6.029928 5.242796 4.172168 4.171533 4.986093 4.753465 6.493581 5.626189 2.425430 2.777698 3.790939 6.472518 6.086175 1.391442 2.416803 0.000000 5.219219 4.762863 4.950128 3.666844 4.899371 5.073437 6.091025 6.415789 2.801735 2.402818 4.293232 7.048700 7.095019 2.412334 1.393205 1.394916 0.000000 3.401092 2.718783 3.569426 3.522118 1.453322 4.283341 3.997405 4.423415 3.451853 3.449882 3.587683 3.987551 5.243906 4.143587 4.147955 4.749073 4.751267 0.000000 7.366549 5.489046 2.077892 5.166165 4.552069 2.460713 5.398456 1.091019 3.974015 5.060691 2.550492 2.161505 2.156859 4.576198 6.346489 5.964703 6.725372 5.216308 0.000000 7.331924 5.668593 3.385826 6.066876 4.447886 4.005747 5.428825 2.143675 5.430446 6.266662 4.076166 1.092995 2.797802 6.179319 7.575413 7.506144 8.120059 4.980432 2.508430 0.000000 5.677229 3.936368 2.712036 4.370163 2.884914 2.697869 3.696894 2.168454 4.170339 4.751935 2.894683 1.090730 3.485976 5.193720 6.088509 6.442951 6.822752 3.761807 2.494037 1.772523 0.000000 6.185087 4.732042 2.688323 5.278447 3.239782 3.880594 4.981150 2.158462 4.540947 5.315575 3.510219 1.093246 2.781179 5.204431 6.493159 6.407021 6.970307 3.392605 3.066734 1.774664 1.777363 0.000000 8.634721 6.976438 2.616794 6.590349 5.753641 4.342147 7.348433 2.160955 4.634945 5.996009 3.741234 3.484985 1.092332 4.497843 6.999810 5.763224 6.898448 5.814409 2.484090 3.795451 4.311916 3.776039 0.000000 7.977141 6.503065 2.639011 6.518407 5.035727 4.693978 6.998576 2.159073 4.810287 6.027754 3.966763 2.784859 1.093413 4.809631 7.028029 6.015395 7.022315 4.827648 3.066044 3.143245 3.780588 2.577528 1.778825 0.000000 8.913994 7.230393 3.343003 7.182817 5.902232 4.804573 7.345176 2.142073 5.656781 6.885614 4.476984 2.801630 1.092652 5.841745 8.041045 7.165826 8.161300 6.062411 2.504522 2.614644 3.798496 3.145445 1.773117 1.773636 0.000000 6.762327 5.470546 2.561330 4.563658 4.735578 3.788454 6.426419 3.851523 2.144989 3.386536 2.701132 4.982222 4.077650 1.082649 3.872465 2.151671 3.396067 4.615563 4.192367 5.902646 5.213032 5.035775 3.636583 4.133754 5.139088 0.000000 3.627845 3.566729 5.628095 2.592338 4.381517 5.045785 4.809807 6.962019 3.401957 2.134679 4.654159 7.230323 7.982470 3.872047 1.082555 3.407536 2.166242 4.602112 7.194227 8.286406 6.697702 7.202519 8.012357 7.971678 8.968438 4.954604 0.000000 7.005307 6.294190 4.841496 5.254771 5.943919 5.661640 7.563894 6.243511 3.403988 3.860940 4.654930 7.195285 6.475674 2.146711 3.399249 1.083246 2.154393 5.558715 6.604607 8.195216 7.284420 7.086063 6.025255 6.347632 7.552430 2.476755 4.307606 0.000000 5.727480 5.572260 6.007390 4.534605 5.812971 6.137280 6.941160 7.478561 3.885298 3.383295 5.376750 8.102576 8.101491 3.395940 2.145760 2.154869 1.083572 5.560432 7.799514 9.179005 7.876426 7.976858 7.869309 7.980174 9.177844 4.294479 2.494659 2.486645 0.000000 3.975306 2.272486 4.389590 2.692948 2.782631 2.784904 1.017363 4.632004 4.178644 3.857056 3.519926 4.086824 6.129394 5.571244 5.060917 6.467883 6.253471 4.235334 4.561831 4.723219 3.029305 4.537765 6.674558 6.464412 6.616439 6.104699 5.236466 7.518042 7.187477 0.000000 3.209393 2.273717 5.629881 3.428436 3.080320 4.368975 1.014267 5.900316 5.302060 4.705119 4.883897 5.059783 7.326185 6.659284 5.671950 7.381716 6.956423 4.350727 6.014028 5.646538 4.021190 5.238067 7.985630 7.479466 7.795423 7.292678 5.594633 8.443360 7.772666 1.690135 0.000000 3.139500 3.034410 4.624964 4.161173 2.092502 5.228357 4.277091 5.362352 4.468289 4.262517 4.633224 4.719055 6.150740 5.148833 4.796802 5.609405 5.451712 1.090317 6.169475 5.617450 4.443264 4.023769 6.791809 5.657522 6.898285 5.657826 5.056794 6.391287 6.141311 4.696902 4.410180 0.000000 4.453979 3.567630 3.127439 4.254329 2.032392 4.323878 4.615683 3.786497 3.688691 4.064584 3.542676 3.334267 4.404597 4.226025 4.870088 5.013026 5.297476 1.087963 4.714158 4.280567 3.388265 2.565270 5.051882 3.874016 5.182977 4.441899 5.470974 5.716270 6.155025 4.653060 4.946019 1.787632 0.000000 3.495999 2.988373 3.650382 3.363986 2.105275 4.429192 4.483243 4.781954 2.993830 2.924485 3.566797 4.666278 5.514598 3.450430 3.350992 3.826302 3.782205 1.090374 5.537395 5.717474 4.493080 4.143129 5.899944 5.095607 6.448931 4.041233 3.872213 4.605195 4.538023 4.747140 4.986025 1.790072 1.784298 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:3.4663,-1.1769,.7301;1.7498,-1.1939,-.195;-2.3964,.2027,.092;1.4368,.1198,-1.1389;.4498,-1.2698,.7655;-1.303,-.3586,-1.8012;1.5473,-2.3547,-1.3514;-3.4193,-.8393,-.1282;-.4761,1.4301,-.4316;.9061,1.3014,-.6236;-1.4119,.3281,-.7994;-2.8658,-2.1795,.3268;-4.6332,-.3837,.6564;-.9665,2.6264,.1049;1.7773,2.3359,-.3077;-.1026,3.673,.4126;1.2689,3.5278,.2039;.3917,-.7329,2.1147;-3.6363,-.8546,-1.1974;-3.6266,-2.9505,.1809;-1.9785,-2.4557,-.2443;-2.6073,-2.1429,1.3884;-4.9742,.5953,.3121;-4.4026,-.3241,1.7236;-5.4448,-1.1019,.5175;-2.032,2.7321,.2648;2.8393,2.192,-.461;-.4986,4.5977,.8144;1.9468,4.338,.4454;.6275,-2.3658,-1.7861;1.8653,-3.2813,-1.0889;1.0755,-1.2825,2.7622;-.6362,-.8811,2.4388;.6352,.3299,2.1214; 0.4590282 0.3081661 0.2225104 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= 1.36D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.95D-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= 525 524 525 525 525 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.41618786596 -1524.41618786590 0.000000000055 -1524.41618787 2 1.520118902918e+03 -7.084535098658e+03 2.294309516073e+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 4.6406 267.18 0.0131 0.000 76 77 0.68834 -1524.24565070 2 Singlet-A 4.8450 255.90 0.0084 0.000 75 77 0.68960 3 Singlet-A 4.9165 252.18 0.0220 0.000 73 77 0.12196 73 78 -0.21726 74 77 0.61459 75 77 0.11333 76 78 0.12402 4 Singlet-A 5.1272 241.82 0.0680 0.000 72 77 0.46949 73 77 0.45888 5 Singlet-A 5.3879 230.12 0.0501 0.000 72 77 -0.22450 73 77 0.11891 74 77 -0.15318 76 78 0.62650 6 Singlet-A 5.4929 225.72 0.0952 0.000 72 77 0.38025 73 77 -0.36337 74 77 0.14282 74 78 -0.19824 75 78 0.30045 76 78 0.22991 7 Singlet-A 5.5754 222.38 0.1090 0.000 72 77 -0.15412 73 77 0.19164 74 78 0.17979 75 78 0.61471 8 Singlet-A 5.8229 212.93 0.0293 0.000 76 79 0.67025 76 81 -0.11147 9 Singlet-A 5.9917 206.93 0.0931 0.000 75 79 0.65167 75 81 -0.11942 10 Singlet-A 6.0241 205.81 0.0602 0.000 71 77 0.56771 72 77 -0.13765 73 77 0.10520 73 78 0.23459 74 78 -0.17789 75 79 -0.14050 PT21715.200S Wed Sep 4 23:25:11 2024 -88.81320 -77.20240 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0.83896 0.84896 0.85510 0.86528 0.87041 0.87590 0.89289 0.89917 0.89941 0.91589 0.92361 0.93078 0.93542 0.95579 0.96899 0.98288 0.99809 1.00467 1.01567 1.02092 1.02496 1.02952 1.05541 1.06190 1.06937 1.08506 1.09467 1.10647 1.11842 1.14056 1.14683 1.16208 1.17567 1.18580 1.20136 1.20478 1.21524 1.23661 1.25833 1.26531 1.27945 1.29385 1.30509 1.31451 1.33291 1.33423 1.34457 1.37240 1.38990 1.39986 1.41531 1.42950 1.44880 1.45477 1.46569 1.47115 1.48010 1.49072 1.50715 1.51778 1.52097 1.52658 1.52889 1.54959 1.56290 1.56618 1.57190 1.58261 1.58854 1.59310 1.60105 1.61053 1.61714 1.62806 1.65235 1.65806 1.66522 1.67214 1.67954 1.68934 1.69230 1.69698 1.71212 1.72576 1.73892 1.74448 1.75201 1.75979 1.77301 1.78621 1.79130 1.80684 1.81567 1.81899 1.83687 1.84316 1.85422 1.86130 1.87717 1.89653 1.90851 1.91936 1.92969 1.93671 1.94954 1.95842 1.96724 1.97105 1.97326 1.98543 1.99265 2.00179 2.01910 2.03538 2.04858 2.05268 2.06084 2.06750 2.08676 2.10100 2.12418 2.13784 2.16658 2.16931 2.22449 2.24778 2.27087 2.27486 2.29450 2.32335 2.33582 2.37893 2.38491 2.40571 2.41615 2.44397 2.46125 2.46996 2.47825 2.48892 2.50478 2.52068 2.53284 2.53574 2.53845 2.55607 2.57607 2.58289 2.59671 2.60146 2.61499 2.63418 2.65095 2.66005 2.68253 2.69272 2.70737 2.70879 2.71812 2.73546 2.73749 2.74793 2.76349 2.77095 2.78893 2.79738 2.80531 2.80930 2.81914 2.82737 2.83736 2.84638 2.86205 2.88028 2.89958 2.90817 2.93002 2.93663 2.95043 2.97381 2.98117 2.99527 3.00663 3.03375 3.04386 3.06189 3.07725 3.08442 3.08812 3.12228 3.16397 3.18676 3.18784 3.22360 3.23841 3.25114 3.28991 3.33995 3.34718 3.37720 3.40709 3.40970 3.42641 3.54580 3.55608 3.58497 3.62825 3.68859 3.79455 3.79572 3.80656 3.83053 3.83897 3.85825 3.86186 3.93337 4.00193 4.02851 4.02982 4.05122 4.12106 4.16223 4.17345 4.19460 4.30538 4.31977 4.35081 4.70785 4.83467 5.04925 5.10635 5.13213 5.15607 5.19039 5.23129 5.25536 5.38800 5.50089 5.61903 5.66871 5.90175 7.21845 7.96343 13.92691 14.02772 14.05450 17.36300 17.37489 17.49753 23.60015 23.82162 23.86475 23.92098 23.94246 23.97414 23.98344 23.99867 24.05216 24.08659 24.18042 35.54651 49.90565 49.92618 49.95711 50.01924 163.34110 189.15684 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 -0.238903 -0.085711 0.107811 -0.225981 -0.160955 -0.257467 -0.506729 0.106971 1.803852 -0.496890 -0.983786 -0.483616 -0.594882 -0.194023 -0.207275 -0.290784 -0.248046 -0.241416 0.185432 0.169531 0.176552 0.165678 0.161990 0.167732 0.173618 0.182654 0.187484 0.173219 0.178341 0.328286 0.348693 0.199092 0.190267 0.209259 -0.00000 -6.5676 0.9661 3.7713 7.6348 -125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831 -7.7478 18.4984 -10.7506 8.9421 -3.4173 4.6831 -145.0040 2.2176 26.5046 1.5905 14.2488 -6.3411 -10.2167 -12.9826 -2.9581 7.1497 -3857.8111 -2086.2598 -766.8465 190.8626 -16.8501 3.1363 141.2022 -9.5801 -10.1762 -982.6424 -813.4537 -543.6590 8.2932 -19.0946 4.4618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum isocarbophos CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4161879 RMSD=1.989e-10 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.5376727345 -0.5409937384 -0.7659286719 0 -1.829307457 -0.914753597 0.0968563642 0 2.4792511102 -0.1550129117 -0.1913867816 0 -1.2973733172 0.2347913169 1.1505307905 0 -0.5743230752 -1.0955073199 -0.9084520486 0 1.3442514948 -0.7249471472 1.6746339841 0 -1.7916707172 -2.201590813 1.1304255731 0 3.3293439447 -1.3593986972 -0.1046754474 0 0.785120481 1.2967583165 0.5088241411 0 -0.5965760953 1.365128063 0.7328430626 0 1.5423543578 0.0323811926 0.7395928538 0 2.5642013218 -2.5460645964 -0.6666952484 0 4.5858856522 -1.0216228245 -0.8816853529 0 1.4479896967 2.450002689 0.072716676 0 -1.2997854147 2.5480617116 0.5452483034 0 0.7541474118 3.6428374065 -0.1057211034 0 -0.6193479082 3.6917169419 0.1328430206 0 -0.45607538 -0.4431953779 -2.201762496 0 3.559764637 -1.513769083 0.9505012714 0 3.1968737673 -3.4360904303 -0.6195974903 0 1.6546238992 -2.7368698035 -0.0957709652 0 2.2962703597 -2.3650540573 -1.7110303459 0 5.0824918426 -0.1461772493 -0.4572262319 0 4.3490416727 -0.8217735541 -1.9302638895 0 5.2768567323 -1.8669377408 -0.8382123556 0 2.5139701046 2.4048217833 -0.1110562018 0 -2.3683265561 2.5557396621 0.7187031052 0 1.2834348813 4.530376931 -0.4306067821 0 -1.1655673918 4.6168341961 -0.0083344982 0 -0.877673429 -2.3977756281 1.5318579589 0 -2.2559180077 -3.0372897282 0.7915744415 0 -1.2288946656 -0.8135537878 -2.8758372836 0 0.529994489 -0.7158644522 -2.5718735365 0 -0.5294947303 0.6398863196 -2.0994946114 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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:-3.5377,-.541,-.7659;-1.8293,-.9148,.0969;2.4793,-.155,-.1914;-1.2974,.2348,1.1505;-.5743,-1.0955,-.9085;1.3443,-.7249,1.6746;-1.7917,-2.2016,1.1304;3.3293,-1.3594,-.1047;.7851,1.2968,.5088;-.5966,1.3651,.7328;1.5424,.0324,.7396;2.5642,-2.5461,-.6667;4.5859,-1.0216,-.8817;1.448,2.45,.0727;-1.2998,2.5481,.5452;.7541,3.6428,-.1057;-.6193,3.6917,.1328;-.4561,-.4432,-2.2018;3.5598,-1.5138,.9505;3.1969,-3.4361,-.6196;1.6546,-2.7369,-.0958;2.2963,-2.3651,-1.711;5.0825,-.1462,-.4572;4.349,-.8218,-1.9303;5.2769,-1.8669,-.8382;2.514,2.4048,-.1111;-2.3683,2.5557,.7187;1.2834,4.5304,-.4306;-1.1656,4.6168,-.0083;-.8777,-2.3978,1.5319;-2.2559,-3.0373,.7916;-1.2289,-.8136,-2.8758;.53,-.7159,-2.5719;-.5295,.6399,-2.0995; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isocarbophos CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1745.7199763311 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 -0.0417901631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950027 0.000000 6.056604 4.384514 0.000000 3.048541 1.647616 4.026858 0.000000 3.018152 1.618117 3.274603 2.555759 0.000000 5.461078 3.549209 2.257229 2.859014 3.238916 0.000000 3.066311 1.650949 4.916955 2.486100 2.619614 3.508653 0.000000 6.947155 5.181699 1.476727 5.052078 3.994285 2.740267 5.334750 0.000000 4.867121 3.449020 2.338378 2.424117 3.095108 2.399799 4.389156 3.728891 0.000000 3.811780 2.668701 3.553272 1.394002 2.957883 3.003697 3.782566 4.851529 1.401408 0.000000 5.329355 3.560657 1.334022 2.876438 2.910070 1.219464 4.032258 2.417265 1.491746 2.520175 0.000000 6.423630 4.748379 2.439316 5.093842 3.465963 3.207268 4.724609 1.519699 4.394799 5.219832 3.109695 0.000000 8.138587 6.490275 2.380217 6.349899 5.160807 4.138958 6.790739 1.515498 4.664142 5.929687 3.605905 2.541132 0.000000 5.874199 4.697110 2.814135 3.688613 4.197985 3.557697 5.766409 4.252352 1.399842 2.406859 2.509686 5.172364 4.775925 0.000000 4.033558 3.531648 4.704292 2.391149 3.989378 4.356493 4.810778 6.092576 2.431855 1.388894 3.800550 6.507636 7.029930 2.789833 0.000000 6.029928 5.242796 4.172168 4.171533 4.986093 4.753465 6.493581 5.626189 2.425430 2.777698 3.790939 6.472518 6.086175 1.391442 2.416803 0.000000 5.219219 4.762863 4.950128 3.666844 4.899371 5.073437 6.091025 6.415789 2.801735 2.402818 4.293232 7.048700 7.095019 2.412334 1.393205 1.394916 0.000000 3.401092 2.718783 3.569426 3.522118 1.453322 4.283341 3.997405 4.423415 3.451853 3.449882 3.587683 3.987551 5.243906 4.143587 4.147955 4.749073 4.751267 0.000000 7.366549 5.489046 2.077892 5.166165 4.552069 2.460713 5.398456 1.091019 3.974015 5.060691 2.550492 2.161505 2.156859 4.576198 6.346489 5.964703 6.725372 5.216308 0.000000 7.331924 5.668593 3.385826 6.066876 4.447886 4.005747 5.428825 2.143675 5.430446 6.266662 4.076166 1.092995 2.797802 6.179319 7.575413 7.506144 8.120059 4.980432 2.508430 0.000000 5.677229 3.936368 2.712036 4.370163 2.884914 2.697869 3.696894 2.168454 4.170339 4.751935 2.894683 1.090730 3.485976 5.193720 6.088509 6.442951 6.822752 3.761807 2.494037 1.772523 0.000000 6.185087 4.732042 2.688323 5.278447 3.239782 3.880594 4.981150 2.158462 4.540947 5.315575 3.510219 1.093246 2.781179 5.204431 6.493159 6.407021 6.970307 3.392605 3.066734 1.774664 1.777363 0.000000 8.634721 6.976438 2.616794 6.590349 5.753641 4.342147 7.348433 2.160955 4.634945 5.996009 3.741234 3.484985 1.092332 4.497843 6.999810 5.763224 6.898448 5.814409 2.484090 3.795451 4.311916 3.776039 0.000000 7.977141 6.503065 2.639011 6.518407 5.035727 4.693978 6.998576 2.159073 4.810287 6.027754 3.966763 2.784859 1.093413 4.809631 7.028029 6.015395 7.022315 4.827648 3.066044 3.143245 3.780588 2.577528 1.778825 0.000000 8.913994 7.230393 3.343003 7.182817 5.902232 4.804573 7.345176 2.142073 5.656781 6.885614 4.476984 2.801630 1.092652 5.841745 8.041045 7.165826 8.161300 6.062411 2.504522 2.614644 3.798496 3.145445 1.773117 1.773636 0.000000 6.762327 5.470546 2.561330 4.563658 4.735578 3.788454 6.426419 3.851523 2.144989 3.386536 2.701132 4.982222 4.077650 1.082649 3.872465 2.151671 3.396067 4.615563 4.192367 5.902646 5.213032 5.035775 3.636583 4.133754 5.139088 0.000000 3.627845 3.566729 5.628095 2.592338 4.381517 5.045785 4.809807 6.962019 3.401957 2.134679 4.654159 7.230323 7.982470 3.872047 1.082555 3.407536 2.166242 4.602112 7.194227 8.286406 6.697702 7.202519 8.012357 7.971678 8.968438 4.954604 0.000000 7.005307 6.294190 4.841496 5.254771 5.943919 5.661640 7.563894 6.243511 3.403988 3.860940 4.654930 7.195285 6.475674 2.146711 3.399249 1.083246 2.154393 5.558715 6.604607 8.195216 7.284420 7.086063 6.025255 6.347632 7.552430 2.476755 4.307606 0.000000 5.727480 5.572260 6.007390 4.534605 5.812971 6.137280 6.941160 7.478561 3.885298 3.383295 5.376750 8.102576 8.101491 3.395940 2.145760 2.154869 1.083572 5.560432 7.799514 9.179005 7.876426 7.976858 7.869309 7.980174 9.177844 4.294479 2.494659 2.486645 0.000000 3.975306 2.272486 4.389590 2.692948 2.782631 2.784904 1.017363 4.632004 4.178644 3.857056 3.519926 4.086824 6.129394 5.571244 5.060917 6.467883 6.253471 4.235334 4.561831 4.723219 3.029305 4.537765 6.674558 6.464412 6.616439 6.104699 5.236466 7.518042 7.187477 0.000000 3.209393 2.273717 5.629881 3.428436 3.080320 4.368975 1.014267 5.900316 5.302060 4.705119 4.883897 5.059783 7.326185 6.659284 5.671950 7.381716 6.956423 4.350727 6.014028 5.646538 4.021190 5.238067 7.985630 7.479466 7.795423 7.292678 5.594633 8.443360 7.772666 1.690135 0.000000 3.139500 3.034410 4.624964 4.161173 2.092502 5.228357 4.277091 5.362352 4.468289 4.262517 4.633224 4.719055 6.150740 5.148833 4.796802 5.609405 5.451712 1.090317 6.169475 5.617450 4.443264 4.023769 6.791809 5.657522 6.898285 5.657826 5.056794 6.391287 6.141311 4.696902 4.410180 0.000000 4.453979 3.567630 3.127439 4.254329 2.032392 4.323878 4.615683 3.786497 3.688691 4.064584 3.542676 3.334267 4.404597 4.226025 4.870088 5.013026 5.297476 1.087963 4.714158 4.280567 3.388265 2.565270 5.051882 3.874016 5.182977 4.441899 5.470974 5.716270 6.155025 4.653060 4.946019 1.787632 0.000000 3.495999 2.988373 3.650382 3.363986 2.105275 4.429192 4.483243 4.781954 2.993830 2.924485 3.566797 4.666278 5.514598 3.450430 3.350992 3.826302 3.782205 1.090374 5.537395 5.717474 4.493080 4.143129 5.899944 5.095607 6.448931 4.041233 3.872213 4.605195 4.538023 4.747140 4.986025 1.790072 1.784298 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:3.4663,-1.1769,.7301;1.7498,-1.1939,-.195;-2.3964,.2027,.092;1.4368,.1198,-1.1389;.4498,-1.2698,.7655;-1.303,-.3586,-1.8012;1.5473,-2.3547,-1.3514;-3.4193,-.8393,-.1282;-.4761,1.4301,-.4316;.9061,1.3014,-.6236;-1.4119,.3281,-.7994;-2.8658,-2.1795,.3268;-4.6332,-.3837,.6564;-.9665,2.6264,.1049;1.7773,2.3359,-.3077;-.1026,3.673,.4126;1.2689,3.5278,.2039;.3917,-.7329,2.1147;-3.6363,-.8546,-1.1974;-3.6266,-2.9505,.1809;-1.9785,-2.4557,-.2443;-2.6073,-2.1429,1.3884;-4.9742,.5953,.3121;-4.4026,-.3241,1.7236;-5.4448,-1.1019,.5175;-2.032,2.7321,.2648;2.8393,2.192,-.461;-.4986,4.5977,.8144;1.9468,4.338,.4454;.6275,-2.3658,-1.7861;1.8653,-3.2813,-1.0889;1.0755,-1.2825,2.7622;-.6362,-.8811,2.4388;.6352,.3299,2.1214; 0.4590282 0.3081661 0.2225104 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= 1.06D-06 NBF= 862 NBsUse= 860 1.00D-06 EigRej= 8.19D-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= 963 959 959 959 963 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.42094982117 -1524.50289633938 -0.081946518208 -1524.50105720176 0.001839137617 -1524.50483018647 -0.003772984712 -1524.50486454090 -0.000034354425 -1524.50487186056 -0.000007319662 -1524.50487280175 -0.000000941190 -1524.50487285411 -0.000000052365 -1524.50487286969 -0.000000015573 -1524.50487287003 -0.000000000347 -1524.50487287009 -0.000000000056 -1524.50487287008 0.000000000007 -1524.50487287020 -0.000000000116 -1524.50487287 13 1.519791906848e+03 -7.084854217675e+03 2.294866946156e+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. PT23791.100S Thu Sep 5 00:15:13 2024 -88.81017 -77.18777 -19.17356 -19.17123 -19.16077 -19.12215 -14.32515 -10.31690 -10.25686 -10.23187 -10.22012 -10.20288 -10.19082 -10.18820 -10.18527 -10.18217 -10.15673 -10.15529 -7.89767 -6.66521 -5.86117 -5.85508 -5.85465 -4.82846 -4.82722 -4.82539 -1.11401 -1.08943 -1.04545 -1.02729 -0.90506 -0.87254 -0.80509 -0.77178 -0.76471 -0.73332 -0.70336 -0.69247 -0.66846 -0.63523 -0.62376 -0.58337 -0.55932 -0.54594 -0.53039 -0.52196 -0.50639 -0.49928 -0.49082 -0.47733 -0.47337 -0.46243 -0.45940 -0.44792 -0.44107 -0.43768 -0.41773 -0.40488 -0.39935 -0.38886 -0.38531 -0.38137 -0.37101 -0.36876 -0.36147 -0.35480 -0.33881 -0.33514 -0.33374 -0.31366 -0.30473 -0.29575 -0.27304 -0.26462 -0.25551 -0.24937 -0.05513 -0.02683 -0.00431 0.00933 0.01353 0.01793 0.02066 0.02529 0.02822 0.03221 0.03480 0.03807 0.04320 0.04512 0.05197 0.05511 0.06009 0.06124 0.06692 0.07209 0.07437 0.07559 0.07716 0.08290 0.08457 0.09440 0.09843 0.10299 0.10356 0.10553 0.10940 0.11423 0.11835 0.12249 0.12508 0.12729 0.12931 0.13481 0.13766 0.14028 0.14210 0.14775 0.14965 0.15715 0.15914 0.16197 0.16422 0.17054 0.17326 0.17842 0.17903 0.18662 0.18829 0.19290 0.19454 0.19636 0.20180 0.20291 0.20562 0.20847 0.21147 0.21544 0.21786 0.21890 0.22450 0.22776 0.22955 0.23575 0.23800 0.24029 0.24346 0.24736 0.25085 0.25202 0.25648 0.25826 0.26218 0.26546 0.26878 0.27214 0.27551 0.28339 0.28667 0.28806 0.29269 0.29666 0.29885 0.30487 0.30839 0.31202 0.31632 0.31742 0.32369 0.32806 0.33168 0.33297 0.33700 0.34083 0.34173 0.35299 0.35658 0.35771 0.35907 0.36717 0.36914 0.37180 0.37540 0.38084 0.38718 0.38908 0.39434 0.40017 0.40470 0.41212 0.41691 0.42158 0.42226 0.42886 0.43367 0.44111 0.44525 0.45093 0.45306 0.45778 0.46406 0.47028 0.47380 0.47480 0.47709 0.48474 0.48711 0.49510 0.50039 0.50437 0.50904 0.51414 0.52287 0.52590 0.53229 0.53313 0.53857 0.54410 0.54765 0.55253 0.55595 0.56226 0.56782 0.57352 0.57666 0.57923 0.58339 0.59036 0.59198 0.59513 0.60047 0.60502 0.60924 0.61306 0.62016 0.62254 0.63111 0.63500 0.63885 0.64509 0.64908 0.66069 0.66837 0.67172 0.67454 0.68026 0.68834 0.69423 0.69671 0.70233 0.70747 0.70913 0.71130 0.71634 0.71886 0.72381 0.73469 0.73846 0.74625 0.74943 0.75496 0.76518 0.76877 0.77925 0.78393 0.78858 0.79254 0.80437 0.80589 0.81345 0.81713 0.82788 0.82974 0.83519 0.84668 0.85199 0.85697 0.86559 0.87011 0.87453 0.87849 0.88656 0.89540 0.90234 0.90901 0.92098 0.92429 0.93079 0.93600 0.94203 0.94874 0.95934 0.96542 0.96992 0.97416 0.98907 0.99439 0.99830 1.00566 1.01077 1.01851 1.02594 1.02826 1.03029 1.03660 1.04447 1.05199 1.05654 1.06823 1.07055 1.07496 1.07904 1.08671 1.09012 1.09854 1.10228 1.10547 1.10643 1.11089 1.11451 1.11538 1.12651 1.13186 1.14056 1.14284 1.15240 1.15477 1.15943 1.16453 1.16925 1.17596 1.17940 1.18229 1.19085 1.19395 1.19824 1.20450 1.20650 1.21490 1.21765 1.22291 1.22744 1.23045 1.24047 1.24936 1.25802 1.25883 1.26700 1.27355 1.27621 1.28345 1.29102 1.29404 1.29779 1.30296 1.30852 1.30877 1.31593 1.32571 1.32939 1.33883 1.34253 1.34647 1.34961 1.35444 1.36027 1.36259 1.37943 1.38218 1.38760 1.39577 1.40650 1.41315 1.41626 1.42228 1.42835 1.43053 1.43666 1.44248 1.44522 1.45539 1.46332 1.47121 1.47349 1.47909 1.48558 1.49278 1.49675 1.50580 1.51546 1.51775 1.52088 1.52811 1.53340 1.54272 1.54671 1.55790 1.56359 1.57447 1.58325 1.58545 1.60775 1.61532 1.62173 1.62963 1.63987 1.64747 1.65358 1.66140 1.67074 1.67836 1.68893 1.69520 1.71269 1.71656 1.72282 1.72648 1.72995 1.75486 1.75758 1.76667 1.77456 1.78432 1.79465 1.80846 1.81132 1.83175 1.84202 1.85766 1.86958 1.87466 1.88853 1.91172 1.91876 1.93616 1.94174 1.95416 1.95784 1.96446 1.97595 1.98870 2.00100 2.00447 2.01075 2.01224 2.02630 2.03966 2.04399 2.05530 2.05907 2.06762 2.07863 2.08591 2.08928 2.09936 2.10916 2.11797 2.12574 2.13251 2.14394 2.16330 2.17938 2.18134 2.20372 2.20754 2.22208 2.23381 2.24165 2.26288 2.28025 2.28379 2.29786 2.30996 2.32423 2.34111 2.34492 2.36540 2.38812 2.40898 2.41662 2.42079 2.42410 2.45007 2.45922 2.47401 2.48052 2.49276 2.50360 2.51660 2.54401 2.54994 2.56019 2.56668 2.59972 2.64618 2.66508 2.68868 2.70836 2.72202 2.74312 2.75882 2.77107 2.77623 2.79319 2.80539 2.80781 2.81589 2.81951 2.83740 2.84084 2.85923 2.87249 2.87923 2.88148 2.88770 2.90018 2.90904 2.91506 2.91750 2.93323 2.94056 2.94490 2.96606 2.98752 2.99191 3.00407 3.01672 3.03248 3.03894 3.05027 3.05762 3.05872 3.07052 3.07918 3.08490 3.09260 3.11758 3.12487 3.13556 3.14141 3.16419 3.16910 3.18389 3.18627 3.20050 3.21188 3.22758 3.23088 3.24091 3.25642 3.26759 3.27023 3.27602 3.29120 3.29484 3.30678 3.32263 3.33055 3.33395 3.33881 3.34855 3.36353 3.38492 3.39413 3.40501 3.40668 3.41183 3.42706 3.43727 3.44992 3.46363 3.47255 3.47837 3.48738 3.50513 3.51127 3.53468 3.55045 3.56359 3.58263 3.59096 3.61242 3.61530 3.62682 3.64300 3.65143 3.65742 3.66735 3.67286 3.67998 3.69482 3.70348 3.70842 3.71766 3.73373 3.74438 3.75258 3.76098 3.76768 3.79075 3.79953 3.81193 3.81383 3.82573 3.83945 3.84732 3.85729 3.87587 3.89157 3.90423 3.91393 3.92937 3.93263 3.94992 3.96655 3.98515 4.01301 4.01900 4.03258 4.04905 4.06936 4.09164 4.10539 4.12822 4.15100 4.15640 4.16846 4.20025 4.21788 4.22391 4.22938 4.23535 4.25551 4.28164 4.29242 4.30537 4.31253 4.31624 4.32912 4.33201 4.33424 4.33847 4.34004 4.35408 4.35867 4.36538 4.38059 4.39406 4.40880 4.41086 4.41625 4.42426 4.45003 4.46077 4.46562 4.47972 4.49743 4.50124 4.50263 4.51063 4.52822 4.53188 4.54017 4.56369 4.56819 4.57662 4.58147 4.58277 4.59898 4.61670 4.64914 4.67389 4.68332 4.70171 4.70687 4.71278 4.72490 4.73569 4.75776 4.76500 4.77250 4.77883 4.79082 4.80338 4.83885 4.86842 4.89056 4.94639 4.95289 4.97589 4.99134 5.04922 5.07766 5.09920 5.12644 5.14005 5.15049 5.17404 5.18911 5.20288 5.25043 5.25792 5.26431 5.32794 5.34221 5.36931 5.39947 5.44685 5.46704 5.48260 5.49568 5.51237 5.51444 5.54646 5.57880 5.59571 5.61148 5.62271 5.65401 5.66142 5.68830 5.70843 5.72134 5.73333 5.76642 5.77296 5.78790 5.79829 5.80722 5.80987 5.83755 5.85006 5.86381 5.89318 5.92812 5.93812 5.96394 6.01355 6.02034 6.07838 6.12170 6.14765 6.16777 6.24279 6.27990 6.32736 6.34941 6.37923 6.39811 6.57214 6.64039 6.73447 6.98232 7.09328 7.12529 7.13033 7.15187 7.18473 7.19338 7.25627 7.26773 7.28414 7.29160 7.31009 7.31372 7.32568 7.34059 7.35636 7.38247 7.41284 7.42036 7.44903 7.45399 7.49086 7.51553 7.52345 7.54352 7.58629 7.60753 7.65334 7.67732 7.70928 7.72866 7.80334 7.85606 7.90291 7.92936 7.94801 7.95355 7.96618 7.97622 7.98037 7.99933 8.02846 8.06716 8.13494 8.13977 8.16659 8.18302 8.20553 8.23540 8.29080 8.34704 8.36809 8.39564 8.48085 8.49070 8.53074 8.57517 8.79525 9.38092 10.27041 10.29847 10.52515 10.69142 10.99383 14.28178 14.34728 14.41083 14.42442 14.43929 14.45290 14.46673 14.47160 14.47387 14.50514 14.52632 14.54800 14.60708 14.62694 14.69677 14.70384 14.75154 14.77864 14.91289 14.97744 15.03933 15.10283 15.23620 17.48981 17.53995 17.84785 24.03520 24.24104 24.29069 24.43784 24.55733 24.94022 24.98359 25.12778 25.36529 25.40852 25.78800 35.72430 50.16824 50.25730 50.26606 50.50297 164.21188 189.37459 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 -0.751951 1.095727 -0.503306 -0.704903 -0.332759 -0.762490 -0.781757 0.397911 1.108390 -0.050162 0.722474 -0.585792 -0.471612 -0.546952 -0.024208 -0.414459 -0.094645 -0.239181 0.156507 0.170298 0.190934 0.180502 0.148486 0.171537 0.167790 0.169878 0.170656 0.160601 0.160561 0.273423 0.250781 0.170370 0.189327 0.208022 -0.00000 -6.5326 0.9481 3.5463 7.4933 -124.9928 -99.1855 -127.3324 8.9247 -3.8929 4.6121 -7.8225 17.9847 -10.1622 8.9247 -3.8929 4.6121 -142.3763 0.1567 24.0261 1.5519 14.6805 -6.9097 -8.8940 -13.3825 -3.6057 7.4718 -3856.8462 -2093.4694 -764.1417 187.2362 -19.1172 1.5846 138.2785 -12.2140 -8.6938 -984.4912 -809.5825 -541.5434 8.8044 -19.8528 3.3637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-05T00:00:00.000 0 Single Point isocarbophos CONF40water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.5048729 RMSD=1.017e-09 Dipole=2.5721544,0.1070957,-1.4366098 Quadrupole=-7.5199884,15.3037012,-7.7837128,-3.0265288,-3.7156562,-0.6114049 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.5376727345 -0.5409937384 -0.7659286719 0 -1.829307457 -0.914753597 0.0968563642 0 2.4792511102 -0.1550129117 -0.1913867816 0 -1.2973733172 0.2347913169 1.1505307905 0 -0.5743230752 -1.0955073199 -0.9084520486 0 1.3442514948 -0.7249471472 1.6746339841 0 -1.7916707172 -2.201590813 1.1304255731 0 3.3293439447 -1.3593986972 -0.1046754474 0 0.785120481 1.2967583165 0.5088241411 0 -0.5965760953 1.365128063 0.7328430626 0 1.5423543578 0.0323811926 0.7395928538 0 2.5642013218 -2.5460645964 -0.6666952484 0 4.5858856522 -1.0216228245 -0.8816853529 0 1.4479896967 2.450002689 0.072716676 0 -1.2997854147 2.5480617116 0.5452483034 0 0.7541474118 3.6428374065 -0.1057211034 0 -0.6193479082 3.6917169419 0.1328430206 0 -0.45607538 -0.4431953779 -2.201762496 0 3.559764637 -1.513769083 0.9505012714 0 3.1968737673 -3.4360904303 -0.6195974903 0 1.6546238992 -2.7368698035 -0.0957709652 0 2.2962703597 -2.3650540573 -1.7110303459 0 5.0824918426 -0.1461772493 -0.4572262319 0 4.3490416727 -0.8217735541 -1.9302638895 0 5.2768567323 -1.8669377408 -0.8382123556 0 2.5139701046 2.4048217833 -0.1110562018 0 -2.3683265561 2.5557396621 0.7187031052 0 1.2834348813 4.530376931 -0.4306067821 0 -1.1655673918 4.6168341961 -0.0083344982 0 -0.877673429 -2.3977756281 1.5318579589 0 -2.2559180077 -3.0372897282 0.7915744415 0 -1.2288946656 -0.8135537878 -2.8758372836 0 0.529994489 -0.7158644522 -2.5718735365 0 -0.5294947303 0.6398863196 -2.0994946114