Gaussian 16 GINC-HAMILTON12 ALCAMI Optimization Carbaryl CONF4 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 53 53 396 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C12H11NO2)] C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 190.13389999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4039,-.2443,-.9074;-1.9399,-.0041,1.2768;-3.2949,.7721,-.3858;.8848,.0531,-.2092;2.1362,-.548,.0898;-.1887,-.8012,-.5614;2.2728,-1.9537,.0119;.7647,1.4614,-.1488;3.2214,.2797,.4602;-.04,-2.155,-.6306;1.2115,-2.7364,-.3454;1.8366,2.2317,.2111;3.0756,1.6376,.5242;-2.2138,.1697,.107;-4.3515,1.3151,.434;3.2338,-2.3992,.2369;-.1705,1.9434,-.4016;4.1725,-.1831,.6931;-.8801,-2.7786,-.9079;1.32,-3.8108,-.4071;1.7338,3.3079,.2543;3.9114,2.2616,.8118;-3.3995,.8291,-1.3874;-4.0603,1.3054,1.4795;-5.2696,.7382,.327;-4.5568,2.345,.1483; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488780/Gau-2880565.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488780/" 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 Carbaryl CONF4 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3808 1.3625 1.2139 1.3321 1.4434 1.0086 1.4201 1.4164 1.4147 1.4145 1.4142 1.3637 1.3663 1.0828 1.3682 1.0821 1.3672 1.0831 1.4091 1.0823 1.0816 1.4093 1.0819 1.0819 1.0853 1.0895 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.3337 123.6461 118.4988 117.827 117.7041 119.1552 123.1403 119.6164 118.9217 121.462 119.0817 118.9249 121.9187 120.5759 118.8893 120.5344 120.3451 120.4522 119.1955 120.7805 118.694 120.5255 119.7485 120.0184 120.2325 120.4295 120.3977 119.1717 120.6537 119.7407 119.6055 120.1353 120.1963 119.668 122.6736 110.1428 127.1826 110.3256 111.2135 110.1823 108.4215 108.1716 108.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -79.5295 103.5522 -4.3631 175.2968 179.5529 -0.8065 1.5265 -178.8329 9.1775 -111.171 128.55 -172.7837 66.8677 -53.4112 0.7631 -179.2465 -179.0068 0.9836 -177.5468 -0.7246 2.2132 179.0354 -0.8821 178.1358 179.3612 -1.6209 -0.1386 179.6542 179.8712 -0.336 -0.3399 179.6509 179.6503 -0.3589 176.874 -2.8647 0.0469 -179.6917 -0.5614 179.8082 179.6492 0.0188 0.1233 -179.9882 -178.907 0.9816 -0.4229 179.8063 179.5865 -0.1843 0.6131 -179.752 -179.6488 -0.014 0.5402 -179.6878 -179.3485 0.4235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 411 A 396 A 628 411 942.7989233360 26 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= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 8.80D-07 NBFU= 393 Berny optimization. local minimum Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00243 0.00544 0.01512 0.01877 0.01883 0.01939 0.02098 0.02109 0.02126 0.02147 0.02219 0.02231 0.02249 0.02254 0.02277 0.02339 0.02375 0.02403 0.02458 0.07593 0.07967 0.08072 0.14405 0.15511 0.15967 0.15995 0.15999 0.16002 0.16012 0.16089 0.16151 0.16602 0.18297 0.19239 0.21983 0.22096 0.22480 0.22931 0.23630 0.24008 0.24831 0.25703 0.28641 0.30048 0.34975 0.35432 0.35627 0.35658 0.35689 0.35758 0.35770 0.35808 0.35848 0.36172 0.36550 0.38598 0.40026 0.41018 0.42165 0.42488 0.43110 0.43608 0.45788 0.46653 0.49498 0.50146 0.51087 0.54791 0.57514 0.72064 0.94390 -1.40879680e-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 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 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 2.65099 2.60622 2.31473 2.52631 2.75569 1.90773 2.70663 2.68233 2.68208 2.68444 2.68440 2.58732 2.59763 2.04938 2.59948 2.04689 2.59855 2.04986 2.67343 2.04690 2.04773 2.67557 2.04856 2.04856 2.06342 2.06345 2.05636 2.04570 2.11873 2.06791 2.09652 2.05021 2.08419 2.14878 2.08488 2.06985 2.12845 2.07122 2.07411 2.13647 2.10682 2.07221 2.10415 2.09969 2.08534 2.09815 2.10865 2.07001 2.10452 2.08639 2.08495 2.11185 2.10159 2.10141 2.08018 2.10408 2.09239 2.08671 2.09989 2.09636 2.08694 2.14786 1.93664 2.19867 1.93619 1.93692 1.88815 1.90008 1.90101 1.90087 -1.48761 1.70912 -0.05682 3.08828 3.13007 -0.00790 -0.00385 3.14137 1.06015 -1.05455 -3.13893 -2.08925 2.07924 -0.00514 0.00447 -3.13781 -3.13920 0.00170 -3.08923 -0.00486 0.05453 3.13890 -0.00176 3.13842 3.13762 -0.00538 -0.00115 3.14005 3.14116 -0.00083 -0.00011 3.14102 3.14077 -0.00128 3.08604 -0.05714 0.00176 -3.14143 -0.00208 3.14122 3.13992 0.00003 0.00023 -3.14154 -3.13995 0.00147 -0.00144 3.14121 3.14063 0.00009 0.00182 -3.14146 -3.13815 0.00176 0.00140 -3.14125 -3.14002 0.00052 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00010 0.00011 -0.00019 -0.00019 -0.00024 -0.00024 0.00013 0.00013 0.00002 0.00002 0.00000 -0.00036 -0.00036 -0.00038 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00011 -0.00013 -0.00011 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 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 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00029 -0.00029 -0.00023 -0.00023 0.00015 0.00015 0.00003 0.00003 0.00001 -0.00035 -0.00036 -0.00038 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.65099 2.60622 2.31473 2.52630 2.75569 1.90773 2.70663 2.68232 2.68208 2.68444 2.68440 2.58732 2.59764 2.04938 2.59948 2.04689 2.59855 2.04986 2.67343 2.04690 2.04773 2.67557 2.04856 2.04856 2.06342 2.06346 2.05636 2.04569 2.11872 2.06792 2.09652 2.05020 2.08419 2.14879 2.08488 2.06985 2.12845 2.07121 2.07412 2.13648 2.10682 2.07221 2.10415 2.09969 2.08534 2.09815 2.10866 2.07001 2.10452 2.08639 2.08494 2.11186 2.10159 2.10141 2.08018 2.10408 2.09239 2.08671 2.09989 2.09635 2.08694 2.14787 1.93665 2.19866 1.93618 1.93695 1.88814 1.90008 1.90100 1.90088 -1.48762 1.70910 -0.05711 3.08798 3.12983 -0.00813 -0.00370 3.14152 1.06018 -1.05453 -3.13892 -2.08960 2.07888 -0.00551 0.00447 -3.13780 -3.13921 0.00170 -3.08924 -0.00485 0.05453 3.13892 -0.00176 3.13842 3.13761 -0.00539 -0.00115 3.14004 3.14115 -0.00084 -0.00010 3.14102 3.14079 -0.00127 3.08605 -0.05714 0.00175 -3.14144 -0.00208 3.14122 3.13992 0.00003 0.00023 -3.14153 -3.13995 0.00147 -0.00144 3.14121 3.14063 0.00009 0.00183 -3.14146 -3.13814 0.00176 0.00140 -3.14125 -3.14003 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000625 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.832704e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.4028 1.3792 1.2249 1.3369 1.4582 1.0095 1.4323 1.4194 1.4193 1.4205 1.4205 1.3691 1.3746 1.0845 1.3756 1.0832 1.3751 1.0847 1.4147 1.0832 1.0836 1.4158 1.0841 1.0841 1.0919 1.0919 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.2099 121.3942 118.4827 120.1216 117.4681 119.4156 123.1162 119.4551 118.5938 121.9512 118.6723 118.8376 122.4107 120.7118 118.7291 120.5591 120.3036 119.4813 120.2151 120.817 118.603 120.58 119.5412 119.4587 121.0001 120.4125 120.4022 119.1853 120.5549 119.8852 119.5599 120.3151 120.1123 119.5726 123.0635 110.9614 125.9748 110.9357 110.9772 108.1831 108.8665 108.9196 108.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 -85.2338 97.9255 -3.2555 176.9452 179.3395 -0.4526 -0.2206 179.9872 60.7419 -60.4214 -179.8474 -119.7051 119.1316 -0.2943 0.2563 -179.7832 -179.8631 0.0974 -177.0 -0.2783 3.1241 179.8459 -0.1011 179.8184 179.7724 -0.308 -0.0657 179.9115 179.9752 -0.0476 -0.0063 179.9671 179.9531 -0.0735 176.8174 -3.2741 0.1008 -179.9906 -0.1194 179.9785 179.9039 0.0017 0.013 -179.9968 -179.906 0.0843 -0.0824 179.9782 179.9447 0.0053 0.1044 -179.9922 -179.8027 0.1007 0.0801 -179.9801 -179.9102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0212721332 PCM SMD-Coulomb. 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1.0897465 0.4244492 0.3289094 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 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= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 7.50901784e-01 -2.29545595e-01 -1.26839021e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003809523 0.001071513 -0.012643256 0.002434173 -0.002282886 0.017219061 -0.004071424 0.002521120 -0.003690926 -0.003785503 0.002489193 -0.001586773 0.004137553 -0.002579084 0.001425220 0.009292383 -0.003333168 0.001736718 0.004738765 -0.001172719 0.001038188 -0.004388021 0.001806945 -0.001892101 0.004174794 -0.002586806 0.000947972 -0.002587703 -0.005023184 -0.001636676 -0.001286866 -0.005115012 -0.000432694 0.001052780 0.005219242 0.000694156 0.003098841 0.004143531 0.001334396 -0.005269825 0.003618394 -0.006043199 -0.005894721 0.002806878 0.004392731 0.001162909 -0.000224228 0.000360066 -0.001676160 -0.001221380 0.000138359 0.000948463 -0.000733002 0.000174146 -0.001402141 0.000670993 -0.000159178 0.000028629 -0.001546041 -0.000110342 0.000007405 0.001628072 0.000029022 0.001207874 0.000996790 0.000330569 0.002085050 -0.000896335 -0.001822299 0.001799466 -0.000728189 0.001464520 -0.001781587 -0.001615960 -0.000267715 -0.000215613 0.002085324 -0.000999963 0.017219061 0.003664395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -669.348295516976 -669.348296303464 -0.000000786487 -669.348296310311 -0.000000006847 -669.348296311756 -0.000000001446 -669.348296312076 -0.000000000320 -669.348296312087 -0.000000000011 -669.348296312113 -0.000000000025 -669.348296312 7 6.665182928472e+02 -3.432201483481e+03 1.160786246445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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) PT55402.400S 2024-09-17T05:04:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.106762 -0.426734 -0.305435 0.344115 0.452331 -0.426396 -0.158253 -0.077122 -0.020136 0.267496 -0.372413 -0.451438 -0.406074 -0.037852 -0.263579 0.159286 0.168981 0.161778 0.163111 0.169595 0.164338 0.165218 0.328451 0.172331 0.170983 0.164182 -0.00000 -19.18020 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12448 -1.03572 -0.94206 -0.88435 -0.83230 -0.78426 -0.75285 -0.74030 -0.71084 -0.64197 -0.62800 -0.62180 -0.59206 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45777 -0.45285 -0.44151 -0.43335 -0.43164 -0.41465 -0.40518 -0.39792 -0.39586 -0.38323 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29333 -0.27412 -0.25828 -0.22836 -0.05573 -0.02846 0.00457 0.00829 0.01707 0.02193 0.02624 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10356 0.10777 0.11306 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15906 0.16111 0.16379 0.17061 0.17618 0.17752 0.18525 0.18576 0.19139 0.19666 0.20283 0.20389 0.20945 0.21040 0.21437 0.21687 0.22198 0.22353 0.22612 0.23260 0.23405 0.23725 0.24065 0.24886 0.25295 0.25589 0.25983 0.26484 0.26822 0.27283 0.27747 0.28179 0.28880 0.29019 0.29412 0.29891 0.30050 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36761 0.36968 0.38858 0.40311 0.40931 0.41890 0.43264 0.44443 0.45184 0.47058 0.47469 0.48458 0.49381 0.50482 0.51670 0.52665 0.54069 0.54541 0.55285 0.55565 0.56453 0.57203 0.58122 0.58468 0.59420 0.59542 0.60218 0.61919 0.62359 0.62870 0.63094 0.63916 0.65097 0.66110 0.66823 0.67637 0.67774 0.69116 0.70295 0.71478 0.71791 0.72262 0.72478 0.73471 0.74211 0.74597 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85494 0.85810 0.86792 0.88476 0.88821 0.90167 0.91490 0.92637 0.93436 0.93997 0.94529 0.96479 0.98657 1.00067 1.01686 1.02978 1.04944 1.04953 1.05506 1.06901 1.07277 1.07697 1.08923 1.10662 1.11937 1.13016 1.13879 1.14375 1.16264 1.18034 1.20319 1.21081 1.22214 1.25927 1.27590 1.30616 1.33669 1.35585 1.37507 1.40047 1.43434 1.45649 1.45975 1.47536 1.48131 1.48830 1.49680 1.50288 1.51779 1.52590 1.53425 1.55801 1.56487 1.56904 1.58142 1.58265 1.60796 1.62255 1.63712 1.65370 1.66035 1.67735 1.68793 1.71085 1.74128 1.74636 1.75669 1.76521 1.77781 1.78645 1.78814 1.80269 1.80569 1.82566 1.85692 1.87298 1.88197 1.89486 1.89850 1.91121 1.91881 1.92628 1.93982 1.95507 1.96026 1.98039 1.98676 2.01045 2.01484 2.03818 2.05914 2.07025 2.07354 2.10652 2.11768 2.12592 2.14851 2.18366 2.18969 2.19721 2.23072 2.26446 2.31683 2.34121 2.36516 2.39735 2.40050 2.42877 2.43303 2.44865 2.46215 2.49215 2.51180 2.52560 2.53776 2.55827 2.59783 2.60640 2.64016 2.64938 2.66861 2.69525 2.70071 2.70389 2.71141 2.71967 2.73049 2.74498 2.74704 2.76275 2.76837 2.77287 2.77816 2.79821 2.80748 2.81180 2.82878 2.83807 2.86244 2.86604 2.88446 2.89581 2.90824 2.91314 2.93440 2.95454 2.98043 3.02966 3.05946 3.08635 3.09125 3.12122 3.12454 3.18700 3.23064 3.27387 3.33719 3.34669 3.36104 3.37532 3.39125 3.39634 3.42056 3.48343 3.52585 3.53744 3.57234 3.59743 3.63279 3.65757 3.68314 3.75626 3.78244 3.82429 3.86913 3.94198 4.03196 4.03917 4.05388 4.09454 4.11867 4.18513 4.23938 4.37356 4.81925 4.82461 4.83635 4.89754 5.07404 5.14780 5.19491 5.43373 5.73462 5.89974 23.53855 23.79916 23.84530 23.89640 23.92920 23.94793 23.97282 24.00374 24.11283 24.12314 24.18385 24.19179 35.60908 49.94513 50.01231 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116479 -0.425722 -0.352822 0.367887 0.437592 -0.412789 -0.184990 -0.102386 -0.007765 0.308649 -0.394356 -0.498316 -0.396293 0.025919 -0.289179 0.161918 0.167861 0.164016 0.166156 0.172362 0.166999 0.167490 0.346029 0.179223 0.176354 0.172640 -0.00000 6.91664451e-01 -3.27059279e-01 -1.26138630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7580 -0.8313 -3.2061 3.7498 -56.9113 -74.8059 -96.0315 -4.3420 -11.5005 0.9987 19.0049 1.1103 -20.1153 -4.3420 -11.5005 0.9987 96.2054 5.2553 -12.3520 -3.9119 -20.2888 -9.8214 17.0807 -2.3140 -0.3188 -0.4439 -2405.8850 -1051.7268 -258.8104 -83.2777 -122.3083 11.8035 6.5320 -33.1820 -0.3763 -653.0060 -563.6061 -267.3193 7.1731 -11.2835 -12.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -669.3482963 2.939E-9 3.823E-6 12.4765074,2.0445437,-14.5210511,-6.3019409,8.3754827,0.9271824 C01 [X(C12H11N1O2)] -0.5997317 0.6311097 -1.1910018 -0.000003728 -0.000002018 0.000001452 -0.000004071 -0.000001330 0.000001191 0.000001234 -0.000000114 -0.000000474 -0.000002935 0.000001981 -0.000003424 0.000002749 0.000000568 -0.000003136 0.000001508 -0.000000715 0.000000005 0.000003289 0.000005546 -0.000001743 -0.000001668 0.000002799 -0.000000684 0.000000169 0.000005590 -0.000004357 0.000005344 -0.000002131 0.000002219 0.000000557 0.000002080 -0.000002439 -0.000003032 0.000002274 -0.000003050 -0.000001426 0.000004107 -0.000004370 0.000001468 -0.000002967 0.000001943 0.000001799 -0.000009985 0.000007600 0.000003910 0.000004563 -0.000004331 -0.000003337 -0.000000411 -0.000000316 0.000001605 0.000006187 -0.000005778 0.000002067 -0.000000656 0.000001523 0.000005233 0.000001860 -0.000001133 -0.000004049 0.000002736 -0.000002688 -0.000001800 0.000005717 -0.000005686 -0.000002361 -0.000005295 0.000007077 -0.000001155 -0.000005126 0.000005247 -0.000001898 -0.000007009 0.000009256 0.000000529 -0.000008249 0.000006097 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7386,-.1498; Gaussian 16 GINC-HAMILTON12 ALCAMI Optimization Carbaryl CONF4 water EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7387,-.1498; Optimization Carbaryl CONF4 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.4028 1.3792 1.2249 1.3369 1.4582 1.0095 1.4323 1.4194 1.4193 1.4205 1.4205 1.3691 1.3746 1.0845 1.3756 1.0832 1.3751 1.0847 1.4147 1.0832 1.0836 1.4158 1.0841 1.0841 1.0919 1.0919 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.2099 121.3942 118.4827 120.1216 117.4681 119.4156 123.1162 119.4551 118.5938 121.9512 118.6723 118.8376 122.4107 120.7118 118.7291 120.5591 120.3036 119.4813 120.2151 120.817 118.603 120.58 119.5412 119.4587 121.0001 120.4125 120.4022 119.1853 120.5549 119.8852 119.5599 120.3151 120.1123 119.5726 123.0635 110.9614 125.9748 110.9357 110.9772 108.1831 108.8665 108.9196 108.9119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -85.2338 97.9255 -3.2555 176.9452 179.3395 -0.4526 -0.2206 179.9872 60.7419 -60.4214 -179.8474 -119.7051 119.1316 -0.2943 0.2563 -179.7832 -179.8631 0.0974 -177.0 -0.2783 3.1241 179.8459 -0.1011 179.8184 179.7724 -0.308 -0.0657 179.9115 179.9752 -0.0476 -0.0063 179.9671 179.9531 -0.0735 176.8174 -3.2741 0.1008 -179.9906 -0.1194 179.9785 179.9039 0.0017 0.013 -179.9968 -179.906 0.0843 -0.0824 179.9782 179.9447 0.0053 0.1044 -179.9922 -179.8027 0.1007 0.0801 -179.9801 -179.9102 0.0296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00227 0.00464 0.00831 0.01430 0.01531 0.01666 0.01796 0.01873 0.01948 0.02125 0.02201 0.02254 0.02327 0.02436 0.02471 0.02560 0.02742 0.02789 0.02891 0.05994 0.06052 0.07943 0.10706 0.10941 0.11531 0.11541 0.11849 0.12140 0.12214 0.12421 0.12962 0.16467 0.16935 0.18039 0.18403 0.18794 0.18857 0.19060 0.19621 0.19733 0.20061 0.22623 0.23653 0.27230 0.27799 0.28678 0.33375 0.33521 0.34453 0.34939 0.35556 0.35650 0.35706 0.35808 0.35854 0.35994 0.36273 0.36712 0.38117 0.39177 0.39578 0.41957 0.43150 0.45932 0.46706 0.47962 0.48694 0.49977 0.51309 0.52267 0.76809 Angle between quadratic step and forces= 66.90 degrees. 1 2 0.00031540 0.00000010 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.65099 2.60622 2.31473 2.52631 2.75569 1.90773 2.70663 2.68233 2.68208 2.68444 2.68440 2.58732 2.59763 2.04938 2.59948 2.04689 2.59855 2.04986 2.67343 2.04690 2.04773 2.67557 2.04856 2.04856 2.06342 2.06345 2.05636 2.04570 2.11873 2.06791 2.09652 2.05021 2.08419 2.14878 2.08488 2.06985 2.12845 2.07122 2.07411 2.13647 2.10682 2.07221 2.10415 2.09969 2.08534 2.09815 2.10865 2.07001 2.10452 2.08639 2.08495 2.11185 2.10159 2.10141 2.08018 2.10408 2.09239 2.08671 2.09989 2.09636 2.08694 2.14786 1.93664 2.19867 1.93619 1.93692 1.88815 1.90008 1.90101 1.90087 -1.48761 1.70912 -0.05682 3.08828 3.13007 -0.00790 -0.00385 3.14137 1.06015 -1.05455 -3.13893 -2.08925 2.07924 -0.00514 0.00447 -3.13781 -3.13920 0.00170 -3.08923 -0.00486 0.05453 3.13890 -0.00176 3.13842 3.13762 -0.00538 -0.00115 3.14005 3.14116 -0.00083 -0.00011 3.14102 3.14077 -0.00128 3.08604 -0.05714 0.00176 -3.14143 -0.00208 3.14122 3.13992 0.00003 0.00023 -3.14154 -3.13995 0.00147 -0.00144 3.14121 3.14063 0.00009 0.00182 -3.14146 -3.13815 0.00176 0.00140 -3.14125 -3.14002 0.00052 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00022 -0.00025 -0.00052 -0.00049 -0.00013 -0.00010 -0.00014 -0.00010 0.00016 0.00015 0.00015 0.00016 0.00015 0.00015 -0.00002 -0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00022 -0.00025 -0.00052 -0.00049 -0.00013 -0.00010 -0.00014 -0.00010 0.00016 0.00015 0.00015 0.00016 0.00015 0.00015 -0.00002 -0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.65099 2.60621 2.31473 2.52630 2.75569 1.90772 2.70663 2.68233 2.68208 2.68444 2.68440 2.58732 2.59764 2.04938 2.59948 2.04689 2.59855 2.04986 2.67343 2.04690 2.04773 2.67557 2.04856 2.04856 2.06343 2.06346 2.05636 2.04569 2.11869 2.06793 2.09654 2.05020 2.08420 2.14878 2.08488 2.06985 2.12845 2.07118 2.07415 2.13647 2.10682 2.07221 2.10415 2.09969 2.08534 2.09815 2.10865 2.07001 2.10452 2.08638 2.08494 2.11186 2.10159 2.10141 2.08018 2.10408 2.09239 2.08671 2.09990 2.09635 2.08694 2.14788 1.93666 2.19864 1.93620 1.93694 1.88813 1.90007 1.90100 1.90087 -1.48784 1.70887 -0.05734 3.08779 3.12993 -0.00800 -0.00399 3.14127 1.06031 -1.05440 -3.13878 -2.08908 2.07939 -0.00499 0.00445 -3.13781 -3.13924 0.00167 -3.08923 -0.00482 0.05455 3.13896 -0.00175 3.13844 3.13761 -0.00538 -0.00115 3.14005 3.14114 -0.00085 -0.00009 3.14103 3.14081 -0.00125 3.08605 -0.05714 0.00174 -3.14145 -0.00207 3.14123 3.13992 0.00004 0.00023 -3.14153 -3.13995 0.00147 -0.00144 3.14121 3.14063 0.00009 0.00182 -3.14146 -3.13815 0.00176 0.00138 -3.14126 -3.14004 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001716 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.516176e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.4028 1.3792 1.2249 1.3369 1.4582 1.0095 1.4323 1.4194 1.4193 1.4205 1.4205 1.3691 1.3746 1.0845 1.3756 1.0832 1.3751 1.0847 1.4147 1.0832 1.0836 1.4158 1.0841 1.0841 1.0919 1.0919 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.2099 121.3942 118.4827 120.1216 117.4681 119.4156 123.1162 119.4551 118.5938 121.9512 118.6723 118.8376 122.4107 120.7118 118.7291 120.5591 120.3036 119.4813 120.2151 120.817 118.603 120.58 119.5412 119.4587 121.0001 120.4125 120.4022 119.1853 120.5549 119.8852 119.5599 120.3151 120.1123 119.5726 123.0635 110.9614 125.9748 110.9357 110.9772 108.1831 108.8665 108.9196 108.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 -85.2338 97.9255 -3.2555 176.9452 179.3395 -0.4526 -0.2206 179.9872 60.7419 -60.4214 -179.8474 -119.7051 119.1316 -0.2943 0.2563 -179.7832 -179.8631 0.0974 -177.0 -0.2783 3.1241 179.8459 -0.1011 179.8184 179.7724 -0.308 -0.0657 179.9115 179.9752 -0.0476 -0.0063 179.9671 179.9531 -0.0735 176.8174 -3.2741 0.1008 -179.9906 -0.1194 179.9785 179.9039 0.0017 0.013 -179.9968 -179.906 0.0843 -0.0824 179.9782 179.9447 0.0053 0.1044 -179.9922 -179.8027 0.1007 0.0801 -179.9801 -179.9102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 935.5610907835 26 26 26 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 -0.0211223186 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.290359 0.000000 2.237951 2.282861 0.000000 2.427658 3.303503 4.321257 0.000000 3.719383 4.385885 5.689188 1.432284 0.000000 1.402841 2.698711 3.531262 1.419428 2.437560 0.000000 4.187324 4.858970 6.263326 2.463820 1.420546 2.785639 0.000000 2.868993 3.548393 4.226131 1.419294 2.462244 2.496090 3.756854 0.000000 4.879769 5.376672 6.687169 2.452920 1.420522 3.733488 2.484267 2.809236 0.000000 2.386493 3.414938 4.393071 2.443894 2.816272 1.369149 2.420715 3.751593 4.236581 0.000000 3.683897 4.464059 5.732441 2.827654 2.429415 2.405417 1.374608 4.246679 3.736321 1.414719 0.000000 4.243825 4.700088 5.484919 2.424230 2.817482 3.740766 4.237827 1.375588 2.420940 4.868039 5.065687 0.000000 5.086910 5.506752 6.605492 2.811510 2.431081 4.229896 3.737627 2.424269 1.375093 5.066260 4.860494 1.415850 0.000000 1.379155 1.224903 1.336863 3.189049 4.481406 2.374732 5.004943 3.354139 5.540101 3.256579 4.520546 4.657666 5.612871 0.000000 3.622370 2.827442 1.458249 5.501032 6.830993 4.804441 7.423966 5.278948 7.747819 5.609800 6.907349 6.414440 7.573901 2.438186 0.000000 5.271706 5.844460 7.337659 3.440034 2.162187 3.870114 1.084483 4.621168 2.705538 3.408855 2.140448 4.864509 4.074715 6.066325 8.472154 0.000000 2.543021 3.248192 3.427909 2.168137 3.442654 2.738924 4.628120 1.083169 3.892393 4.103296 4.884812 2.136625 3.408395 2.828611 4.440322 5.568649 0.000000 5.833689 6.278181 7.700270 3.431642 2.160999 4.595554 2.703438 3.893971 1.084741 4.861958 4.071986 3.409830 2.141318 6.511925 8.755223 2.470699 4.977131 0.000000 2.594994 3.591970 4.289001 3.416937 3.899397 2.122856 3.404306 4.617603 5.319614 1.083172 2.180176 5.824566 6.120492 3.332910 5.451963 4.308699 4.785296 5.931144 0.000000 4.545049 5.246902 6.509991 3.911145 3.415040 3.379726 2.138079 5.330251 4.619044 2.161192 1.083614 6.125931 5.829211 5.338073 7.645492 2.474369 5.950326 4.773867 2.501066 0.000000 4.894571 5.247213 5.796381 3.408105 3.901457 4.625375 5.321856 2.133879 3.395820 5.836692 6.126114 1.084052 2.166608 5.164456 6.590821 5.930448 2.460837 4.297355 6.742398 7.193365 0.000000 6.145473 6.479599 7.575069 3.895473 3.414769 5.313945 4.617137 3.398411 2.135831 6.125618 5.826890 2.166743 1.084050 6.625189 8.479993 4.772305 4.293733 2.470813 7.187808 6.746537 2.485656 0.000000 2.346127 3.157510 1.009528 4.565070 5.957922 3.746237 6.531440 4.440901 6.962373 4.600318 5.972494 5.707323 6.861381 2.023260 2.150161 7.615785 3.588581 7.986316 4.446431 6.739595 5.987408 7.830288 0.000000 4.023839 2.867353 2.111086 5.499643 6.798087 5.059724 7.533616 5.076159 7.553574 5.998542 7.195417 6.052063 7.239026 2.771423 1.091917 8.547842 4.236174 8.564618 6.011188 8.006422 6.110517 8.064236 2.869021 0.000000 4.016860 2.868815 2.111607 5.910363 7.143739 5.075940 7.566962 5.896437 8.145890 5.658345 6.927567 7.063930 8.113556 2.770015 1.091932 8.585957 5.181755 9.096851 5.367413 7.552407 7.341033 9.047386 2.866789 1.776428 0.000000 4.305031 3.875439 2.073882 6.314708 7.691622 5.600822 8.307049 6.007394 8.597054 6.413021 7.759780 7.125711 8.357488 3.309341 1.088180 9.372936 5.074857 9.629097 6.186252 8.486991 7.210551 9.245124 2.310037 1.773964 1.773891 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4874,-.8642;1.9797,.1265,1.3057;3.3949,-.2928,-.4358;-.9201,-.1488,-.2528;-2.2395,.2684,.1165;.058,.8626,-.4403;-2.5162,1.653,.2728;-.6453,-1.5322,-.4116;-3.236,-.7244,.3149;-.2238,2.1935,-.2862;-1.5322,2.5922,.075;-1.6368,-2.4643,-.2107;-2.9426,-2.0584,.1563;2.2387,.0994,.1088;4.5115,-.7373,.3902;-3.5196,1.9558,.5512;.3514,-1.8488,-.6937;-4.2352,-.4086,.5951;.5596,2.9253,-.4414;-1.7489,3.6471,.1952;-1.4194,-3.5192,-.3338;-3.7118,-2.8065,.3109;3.486,-.2696,-1.4409;4.2355,-1.6134,.9806;4.8376,.0557,1.0663;5.3368,-1.0012,-.2681; 1.0897465 0.4244492 0.3289094 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= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296312100 -669.348296312 1 6.665182925554e+02 -3.432201480834e+03 1.160786244089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 8029 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= 850000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.22D-14 1.23D-09 XBig12= 2.78D+02 1.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.22D-14 1.23D-09 XBig12= 3.33D+01 1.23D+00. 78 vectors produced by pass 2 Test12= 2.22D-14 1.23D-09 XBig12= 2.82D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 2.22D-14 1.23D-09 XBig12= 8.87D-04 3.48D-03. 78 vectors produced by pass 4 Test12= 2.22D-14 1.23D-09 XBig12= 1.65D-06 1.10D-04. 75 vectors produced by pass 5 Test12= 2.22D-14 1.23D-09 XBig12= 2.88D-09 3.94D-06. 28 vectors produced by pass 6 Test12= 2.22D-14 1.23D-09 XBig12= 4.93D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.23D-09 XBig12= 6.87D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.447 10.691 292.237 -25.340 4.776 149.941 268.992 12.609 312.212 -32.654 6.031 161.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17441.700S 2024-09-17T06:17:16.000 -19.18020 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12448 -1.03572 -0.94206 -0.88435 -0.83230 -0.78426 -0.75285 -0.74030 -0.71084 -0.64197 -0.62800 -0.62180 -0.59206 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45777 -0.45285 -0.44151 -0.43335 -0.43164 -0.41465 -0.40518 -0.39792 -0.39586 -0.38323 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29333 -0.27412 -0.25828 -0.22836 -0.05573 -0.02846 0.00457 0.00829 0.01707 0.02193 0.02624 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10356 0.10777 0.11306 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15906 0.16111 0.16379 0.17061 0.17618 0.17752 0.18525 0.18576 0.19139 0.19666 0.20283 0.20389 0.20945 0.21040 0.21437 0.21687 0.22198 0.22353 0.22612 0.23260 0.23405 0.23725 0.24065 0.24886 0.25295 0.25589 0.25983 0.26484 0.26822 0.27283 0.27747 0.28179 0.28880 0.29019 0.29412 0.29891 0.30050 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36761 0.36968 0.38858 0.40311 0.40931 0.41890 0.43264 0.44443 0.45184 0.47058 0.47469 0.48458 0.49381 0.50482 0.51670 0.52665 0.54069 0.54541 0.55285 0.55565 0.56453 0.57203 0.58122 0.58468 0.59420 0.59542 0.60218 0.61919 0.62359 0.62870 0.63094 0.63916 0.65097 0.66110 0.66823 0.67637 0.67774 0.69116 0.70295 0.71478 0.71791 0.72262 0.72478 0.73471 0.74211 0.74597 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85494 0.85810 0.86792 0.88476 0.88821 0.90167 0.91490 0.92637 0.93436 0.93997 0.94529 0.96479 0.98657 1.00067 1.01686 1.02978 1.04944 1.04953 1.05506 1.06901 1.07277 1.07697 1.08923 1.10662 1.11937 1.13016 1.13879 1.14375 1.16264 1.18034 1.20319 1.21081 1.22214 1.25927 1.27590 1.30616 1.33669 1.35585 1.37507 1.40047 1.43434 1.45649 1.45975 1.47536 1.48131 1.48830 1.49680 1.50288 1.51779 1.52590 1.53425 1.55801 1.56487 1.56904 1.58142 1.58265 1.60796 1.62255 1.63712 1.65370 1.66035 1.67735 1.68793 1.71085 1.74128 1.74636 1.75669 1.76521 1.77781 1.78645 1.78814 1.80269 1.80569 1.82566 1.85692 1.87298 1.88197 1.89486 1.89850 1.91121 1.91881 1.92628 1.93982 1.95507 1.96026 1.98039 1.98676 2.01045 2.01484 2.03818 2.05914 2.07025 2.07354 2.10652 2.11768 2.12592 2.14851 2.18366 2.18969 2.19721 2.23072 2.26446 2.31683 2.34121 2.36516 2.39735 2.40050 2.42877 2.43303 2.44865 2.46215 2.49215 2.51180 2.52560 2.53776 2.55827 2.59783 2.60640 2.64016 2.64938 2.66861 2.69525 2.70071 2.70389 2.71141 2.71967 2.73049 2.74498 2.74704 2.76275 2.76837 2.77287 2.77816 2.79821 2.80748 2.81180 2.82878 2.83807 2.86244 2.86604 2.88446 2.89581 2.90824 2.91314 2.93440 2.95454 2.98043 3.02966 3.05946 3.08635 3.09125 3.12122 3.12454 3.18700 3.23064 3.27387 3.33719 3.34669 3.36104 3.37532 3.39125 3.39634 3.42056 3.48343 3.52585 3.53744 3.57234 3.59743 3.63279 3.65757 3.68314 3.75626 3.78244 3.82429 3.86913 3.94198 4.03196 4.03917 4.05388 4.09454 4.11867 4.18513 4.23938 4.37356 4.81925 4.82461 4.83635 4.89754 5.07404 5.14780 5.19491 5.43373 5.73462 5.89974 23.53855 23.79916 23.84530 23.89640 23.92920 23.94793 23.97282 24.00374 24.11283 24.12314 24.18385 24.19179 35.60908 49.94513 50.01231 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116479 -0.425722 -0.352822 0.367887 0.437591 -0.412789 -0.184990 -0.102385 -0.007765 0.308649 -0.394356 -0.498316 -0.396293 0.025919 -0.289179 0.161918 0.167861 0.164016 0.166156 0.172362 0.166999 0.167490 0.346029 0.179223 0.176354 0.172640 -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 O O N C C C C C C C C C C C C -0.116479 -0.425722 -0.006793 0.367887 0.437591 -0.412789 -0.023072 0.065476 0.156251 0.474805 -0.221994 -0.331317 -0.228803 0.025919 0.239039 -0.00000 6.91665264e-01 -3.27059705e-01 -1.26138658e+00 2.59447156e+02 1.06911586e+01 2.92236785e+02 -2.53401046e+01 4.77617099e+00 1.49940711e+02 -5.8672 -3.8369 -0.0005 0.0001 0.0007 6.1235 35.2177 39.0259 68.9069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6236 38.6528 68.8253 72.4012 138.9508 153.6009 176.9778 247.6740 277.1722 299.7642 361.0704 379.3104 430.2054 468.2705 477.1732 519.1959 545.9558 561.8258 622.0307 639.2326 720.5024 740.9348 751.1273 766.9696 788.6688 801.4779 817.5319 878.1908 889.6414 920.9221 941.5475 983.8239 996.0067 1009.5225 1035.4989 1057.1380 1079.0675 1124.8644 1158.2134 1167.4432 1183.8198 1188.6669 1194.9255 1235.9055 1237.6006 1271.6876 1298.8171 1375.1051 1397.3847 1421.0335 1454.2070 1466.9616 1474.0602 1489.4308 1494.6306 1525.5830 1544.1683 1610.1859 1637.1251 1667.9008 1690.9582 3046.8685 3105.8199 3154.9482 3168.3807 3173.3317 3177.0870 3188.4395 3189.0288 3198.1285 3201.5328 3618.4521 5.2736 4.5396 1.6164 4.0083 1.8299 4.2605 4.1708 4.0658 5.2722 5.3235 4.8849 1.1654 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -669.3482963 1.823E-9 3.822E-6 0.2055458 0.2185345 -669.1297618 -669.1288176 -669.1838052 12.476505,2.0445446,-14.5210496,-6.3019382,8.3754825,0.9271829 C01 [X(C12H11N1O2)] -0.5997324 0.6311103 -1.191002 -2.3198765 0.679744 0.3071203 0.8503101 -0.7632722 -0.1131775 0.5333484 -0.1738192 -0.9779606 -1.0138184 0.2031034 -0.1366486 0.2351784 -0.7261279 0.2472992 -0.1458169 0.3166774 -1.8064341 -1.5341998 0.4643392 -0.2105946 0.5359652 -0.8490602 0.1382189 -0.277098 0.1849559 -0.7725848 -0.3156895 0.2066497 -0.0464893 0.1182845 0.1029997 -0.0058429 -0.1006208 0.0676659 0.0405594 -0.0616907 0.1522521 -0.0000885 0.0970077 0.1641858 0.0508677 -0.0110575 0.0617695 0.0233054 1.5940982 -0.4038408 0.1714467 -0.5690517 0.5593784 -0.0017441 0.3487592 -0.0765954 0.0753499 0.0220553 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0.0150078 0.1820389 -0.0556789 0.0576821 -0.0631539 0.0975085 0.0619813 0.0182003 -0.0636159 0.0051078 0.1737762 -0.0049838 -0.0790213 -0.06842 -0.0790796 0.0878685 -0.0292523 -0.0719285 -0.0281713 0.1826896 0.1125217 0.0220353 -0.0158335 0.0227279 -0.1126769 -0.0238232 -0.0246626 -0.0175057 0.1889094 0.1179893 0.0246447 -0.0188909 0.0134702 -0.1270626 -0.0200823 -0.0206365 -0.0172959 0.1862922 -0.0347461 -0.1119529 -0.0742566 -0.1033907 0.0405385 -0.0415524 -0.0751631 -0.0459559 0.1694666 0.235619 0.0865479 0.0502676 0.0766245 0.3695451 -0.0130914 0.1008087 -0.034481 0.3302924 -0.0198919 -0.056654 -0.0589577 -0.0003251 -0.0152087 -0.1154816 0.059736 -0.14228 -0.0180251 -0.0173267 -0.0021122 0.0614955 -0.0811816 -0.0748459 0.0931667 0.1403737 0.0241167 0.0350412 -0.0224683 0.0826317 -0.0371826 0.0927948 0.0818806 0.0382892 -0.0754414 0.0599598 0.0062901 260.8117471|9.5353218|287.358238|30.5736105|16.7130811|153.4546674 -0.000003712 -0.000002029 0.000001450 -0.000004067 -0.000001335 0.000001207 0.000001223 -0.000000104 -0.000000467 -0.000002959 0.000002000 -0.000003424 0.000002745 0.000000587 -0.000003137 0.000001510 -0.000000727 -0.000000001 0.000003283 0.000005527 -0.000001747 -0.000001650 0.000002799 -0.000000678 0.000000172 0.000005596 -0.000004354 0.000005347 -0.000002111 0.000002222 0.000000542 0.000002078 -0.000002444 -0.000003037 0.000002253 -0.000003054 -0.000001429 0.000004116 -0.000004370 0.000001456 -0.000002959 0.000001927 0.000001800 -0.000009989 0.000007599 0.000003919 0.000004559 -0.000004328 -0.000003331 -0.000000415 -0.000000315 0.000001611 0.000006182 -0.000005776 0.000002069 -0.000000657 0.000001524 0.000005235 0.000001861 -0.000001132 -0.000004048 0.000002734 -0.000002689 -0.000001801 0.000005713 -0.000005687 -0.000002359 -0.000005298 0.000007079 -0.000001155 -0.000005129 0.000005244 -0.000001897 -0.000007005 0.000009254 0.000000532 -0.000008250 0.000006099 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7386,-.1498; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7387,-.1498; 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 Carbaryl CONF4 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 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 411 A 396 A 396 628 411 53 53 935.5610907835 26 26 26 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 -0.0211223186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290359 0.000000 2.237951 2.282861 0.000000 2.427658 3.303503 4.321257 0.000000 3.719383 4.385885 5.689188 1.432284 0.000000 1.402841 2.698711 3.531262 1.419428 2.437560 0.000000 4.187324 4.858970 6.263326 2.463820 1.420546 2.785639 0.000000 2.868993 3.548393 4.226131 1.419294 2.462244 2.496090 3.756854 0.000000 4.879769 5.376672 6.687169 2.452920 1.420522 3.733488 2.484267 2.809236 0.000000 2.386493 3.414938 4.393071 2.443894 2.816272 1.369149 2.420715 3.751593 4.236581 0.000000 3.683897 4.464059 5.732441 2.827654 2.429415 2.405417 1.374608 4.246679 3.736321 1.414719 0.000000 4.243825 4.700088 5.484919 2.424230 2.817482 3.740766 4.237827 1.375588 2.420940 4.868039 5.065687 0.000000 5.086910 5.506752 6.605492 2.811510 2.431081 4.229896 3.737627 2.424269 1.375093 5.066260 4.860494 1.415850 0.000000 1.379155 1.224903 1.336863 3.189049 4.481406 2.374732 5.004943 3.354139 5.540101 3.256579 4.520546 4.657666 5.612871 0.000000 3.622370 2.827442 1.458249 5.501032 6.830993 4.804441 7.423966 5.278948 7.747819 5.609800 6.907349 6.414440 7.573901 2.438186 0.000000 5.271706 5.844460 7.337659 3.440034 2.162187 3.870114 1.084483 4.621168 2.705538 3.408855 2.140448 4.864509 4.074715 6.066325 8.472154 0.000000 2.543021 3.248192 3.427909 2.168137 3.442654 2.738924 4.628120 1.083169 3.892393 4.103296 4.884812 2.136625 3.408395 2.828611 4.440322 5.568649 0.000000 5.833689 6.278181 7.700270 3.431642 2.160999 4.595554 2.703438 3.893971 1.084741 4.861958 4.071986 3.409830 2.141318 6.511925 8.755223 2.470699 4.977131 0.000000 2.594994 3.591970 4.289001 3.416937 3.899397 2.122856 3.404306 4.617603 5.319614 1.083172 2.180176 5.824566 6.120492 3.332910 5.451963 4.308699 4.785296 5.931144 0.000000 4.545049 5.246902 6.509991 3.911145 3.415040 3.379726 2.138079 5.330251 4.619044 2.161192 1.083614 6.125931 5.829211 5.338073 7.645492 2.474369 5.950326 4.773867 2.501066 0.000000 4.894571 5.247213 5.796381 3.408105 3.901457 4.625375 5.321856 2.133879 3.395820 5.836692 6.126114 1.084052 2.166608 5.164456 6.590821 5.930448 2.460837 4.297355 6.742398 7.193365 0.000000 6.145473 6.479599 7.575069 3.895473 3.414769 5.313945 4.617137 3.398411 2.135831 6.125618 5.826890 2.166743 1.084050 6.625189 8.479993 4.772305 4.293733 2.470813 7.187808 6.746537 2.485656 0.000000 2.346127 3.157510 1.009528 4.565070 5.957922 3.746237 6.531440 4.440901 6.962373 4.600318 5.972494 5.707323 6.861381 2.023260 2.150161 7.615785 3.588581 7.986316 4.446431 6.739595 5.987408 7.830288 0.000000 4.023839 2.867353 2.111086 5.499643 6.798087 5.059724 7.533616 5.076159 7.553574 5.998542 7.195417 6.052063 7.239026 2.771423 1.091917 8.547842 4.236174 8.564618 6.011188 8.006422 6.110517 8.064236 2.869021 0.000000 4.016860 2.868815 2.111607 5.910363 7.143739 5.075940 7.566962 5.896437 8.145890 5.658345 6.927567 7.063930 8.113556 2.770015 1.091932 8.585957 5.181755 9.096851 5.367413 7.552407 7.341033 9.047386 2.866789 1.776428 0.000000 4.305031 3.875439 2.073882 6.314708 7.691622 5.600822 8.307049 6.007394 8.597054 6.413021 7.759780 7.125711 8.357488 3.309341 1.088180 9.372936 5.074857 9.629097 6.186252 8.486991 7.210551 9.245124 2.310037 1.773964 1.773891 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4874,-.8642;1.9797,.1265,1.3057;3.3949,-.2928,-.4358;-.9201,-.1488,-.2528;-2.2395,.2684,.1165;.058,.8626,-.4403;-2.5162,1.653,.2728;-.6453,-1.5322,-.4116;-3.236,-.7244,.3149;-.2238,2.1935,-.2862;-1.5322,2.5922,.075;-1.6368,-2.4643,-.2107;-2.9426,-2.0584,.1563;2.2387,.0994,.1088;4.5115,-.7373,.3902;-3.5196,1.9558,.5512;.3514,-1.8488,-.6937;-4.2352,-.4086,.5951;.5596,2.9253,-.4414;-1.7489,3.6471,.1952;-1.4194,-3.5192,-.3338;-3.7118,-2.8065,.3109;3.486,-.2696,-1.4409;4.2355,-1.6134,.9806;4.8376,.0557,1.0663;5.3368,-1.0012,-.2681; 1.0897465 0.4244492 0.3289094 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= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296312116 -669.348296312 1 6.665182928841e+02 -3.432201480316e+03 1.160786243242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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. PT304.400S 2024-09-17T06:18:30.000 -19.18020 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12448 -1.03572 -0.94206 -0.88435 -0.83230 -0.78426 -0.75285 -0.74030 -0.71084 -0.64197 -0.62800 -0.62180 -0.59206 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45777 -0.45285 -0.44151 -0.43335 -0.43164 -0.41465 -0.40518 -0.39792 -0.39586 -0.38323 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29333 -0.27412 -0.25828 -0.22836 -0.05573 -0.02846 0.00457 0.00829 0.01707 0.02193 0.02624 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10356 0.10777 0.11306 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15906 0.16111 0.16379 0.17061 0.17618 0.17752 0.18525 0.18576 0.19139 0.19666 0.20283 0.20389 0.20945 0.21040 0.21437 0.21687 0.22198 0.22353 0.22612 0.23260 0.23405 0.23725 0.24065 0.24886 0.25295 0.25589 0.25983 0.26484 0.26822 0.27283 0.27747 0.28179 0.28880 0.29019 0.29412 0.29891 0.30050 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36761 0.36968 0.38858 0.40311 0.40931 0.41890 0.43264 0.44443 0.45184 0.47058 0.47469 0.48458 0.49381 0.50482 0.51670 0.52665 0.54069 0.54541 0.55285 0.55565 0.56453 0.57203 0.58122 0.58468 0.59420 0.59542 0.60218 0.61919 0.62359 0.62870 0.63094 0.63916 0.65097 0.66110 0.66823 0.67637 0.67774 0.69116 0.70295 0.71478 0.71791 0.72262 0.72478 0.73471 0.74211 0.74597 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85494 0.85810 0.86792 0.88476 0.88821 0.90167 0.91490 0.92637 0.93436 0.93997 0.94529 0.96479 0.98657 1.00067 1.01686 1.02978 1.04944 1.04953 1.05506 1.06901 1.07277 1.07697 1.08923 1.10662 1.11937 1.13016 1.13879 1.14375 1.16264 1.18034 1.20319 1.21081 1.22214 1.25927 1.27590 1.30616 1.33669 1.35585 1.37507 1.40047 1.43434 1.45649 1.45975 1.47536 1.48131 1.48830 1.49680 1.50288 1.51779 1.52590 1.53425 1.55801 1.56487 1.56904 1.58142 1.58265 1.60796 1.62255 1.63712 1.65370 1.66035 1.67735 1.68793 1.71085 1.74128 1.74636 1.75669 1.76521 1.77781 1.78645 1.78814 1.80269 1.80569 1.82566 1.85692 1.87298 1.88197 1.89486 1.89850 1.91121 1.91881 1.92628 1.93982 1.95507 1.96026 1.98039 1.98676 2.01045 2.01484 2.03818 2.05914 2.07025 2.07354 2.10652 2.11768 2.12592 2.14851 2.18366 2.18969 2.19721 2.23072 2.26446 2.31683 2.34121 2.36516 2.39735 2.40050 2.42877 2.43303 2.44865 2.46215 2.49215 2.51180 2.52560 2.53776 2.55827 2.59783 2.60640 2.64016 2.64938 2.66861 2.69525 2.70071 2.70389 2.71141 2.71967 2.73049 2.74498 2.74704 2.76275 2.76837 2.77287 2.77816 2.79821 2.80748 2.81180 2.82878 2.83807 2.86244 2.86604 2.88446 2.89581 2.90824 2.91314 2.93440 2.95454 2.98043 3.02966 3.05946 3.08635 3.09125 3.12122 3.12454 3.18700 3.23064 3.27387 3.33719 3.34669 3.36104 3.37532 3.39125 3.39634 3.42056 3.48343 3.52585 3.53744 3.57234 3.59743 3.63279 3.65757 3.68314 3.75626 3.78244 3.82429 3.86913 3.94198 4.03196 4.03917 4.05388 4.09454 4.11867 4.18513 4.23938 4.37356 4.81925 4.82461 4.83635 4.89754 5.07404 5.14780 5.19491 5.43373 5.73462 5.89974 23.53855 23.79916 23.84530 23.89640 23.92920 23.94793 23.97282 24.00374 24.11283 24.12314 24.18385 24.19179 35.60908 49.94513 50.01231 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116479 -0.425722 -0.352822 0.367887 0.437592 -0.412789 -0.184990 -0.102386 -0.007765 0.308649 -0.394356 -0.498316 -0.396293 0.025919 -0.289179 0.161918 0.167861 0.164016 0.166156 0.172362 0.166999 0.167490 0.346029 0.179223 0.176354 0.172640 -0.00000 1.7580 -0.8313 -3.2061 3.7498 -56.9113 -74.8059 -96.0315 -4.3420 -11.5005 0.9987 19.0049 1.1103 -20.1153 -4.3420 -11.5005 0.9987 96.2053 5.2553 -12.3520 -3.9119 -20.2888 -9.8214 17.0807 -2.3140 -0.3188 -0.4439 -2405.8850 -1051.7268 -258.8104 -83.2777 -122.3083 11.8035 6.5320 -33.1820 -0.3763 -653.0060 -563.6061 -267.3193 7.1731 -11.2835 -12.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Carbaryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3482963 RMSD=2.452e-09 Dipole=-0.599731,0.6311093,-1.1910016 Quadrupole=12.4765095,2.0445426,-14.5210521,-6.3019429,8.3754827,0.9271825 PG=C01 [X(C12H11N1O2)] 0 -1.3813568523 -0.1337563657 -0.9539246469 0 -2.0443100976 -0.0783893252 1.2376895783 0 -3.3327075753 0.8219205862 -0.4178854422 0 0.9198815794 0.0828468511 -0.2116916121 0 2.1618214199 -0.5622749064 0.0930081955 0 -0.1715909165 -0.742712746 -0.5884088961 0 2.2546377045 -1.9769325706 0.0031157496 0 0.8288994134 1.4965312034 -0.1244350964 0 3.2687433129 0.2407948746 0.4773059572 0 -0.0668016918 -2.1053511908 -0.670892354 0 1.166864625 -2.7294925526 -0.3709831515 0 1.9231138886 2.2406015519 0.2514588164 0 3.153075675 1.6087657274 0.5557753825 0 -2.2555404699 0.1920070398 0.0618256709 0 -4.4120730409 1.2573998426 0.4606464535 0 3.2010245698 -2.4530241268 0.2350484599 0 -0.1089774873 1.9857414814 -0.3574905942 0 4.2092480866 -0.2476761864 0.7086280456 0 -0.9308519494 -2.6893275495 -0.9635517188 0 1.2433794577 -3.8083060016 -0.4382563196 0 1.8460196884 3.3199846239 0.31593246 0 4.0051477714 2.2105941589 0.8506323886 0 -3.3906398444 0.9874960829 -1.412056611 0 -4.0479428744 1.9724252381 1.2012078024 0 -4.8598775659 0.4079106757 0.9804112111 0 -5.1735600952 1.7386495083 -0.149822118 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7387,-.1498; 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 Carbaryl CONF4 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 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 411 A 396 A 396 628 411 53 53 935.5610907835 26 26 26 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 -0.0211223186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290359 0.000000 2.237951 2.282861 0.000000 2.427658 3.303503 4.321257 0.000000 3.719383 4.385885 5.689188 1.432284 0.000000 1.402841 2.698711 3.531262 1.419428 2.437560 0.000000 4.187324 4.858970 6.263326 2.463820 1.420546 2.785639 0.000000 2.868993 3.548393 4.226131 1.419294 2.462244 2.496090 3.756854 0.000000 4.879769 5.376672 6.687169 2.452920 1.420522 3.733488 2.484267 2.809236 0.000000 2.386493 3.414938 4.393071 2.443894 2.816272 1.369149 2.420715 3.751593 4.236581 0.000000 3.683897 4.464059 5.732441 2.827654 2.429415 2.405417 1.374608 4.246679 3.736321 1.414719 0.000000 4.243825 4.700088 5.484919 2.424230 2.817482 3.740766 4.237827 1.375588 2.420940 4.868039 5.065687 0.000000 5.086910 5.506752 6.605492 2.811510 2.431081 4.229896 3.737627 2.424269 1.375093 5.066260 4.860494 1.415850 0.000000 1.379155 1.224903 1.336863 3.189049 4.481406 2.374732 5.004943 3.354139 5.540101 3.256579 4.520546 4.657666 5.612871 0.000000 3.622370 2.827442 1.458249 5.501032 6.830993 4.804441 7.423966 5.278948 7.747819 5.609800 6.907349 6.414440 7.573901 2.438186 0.000000 5.271706 5.844460 7.337659 3.440034 2.162187 3.870114 1.084483 4.621168 2.705538 3.408855 2.140448 4.864509 4.074715 6.066325 8.472154 0.000000 2.543021 3.248192 3.427909 2.168137 3.442654 2.738924 4.628120 1.083169 3.892393 4.103296 4.884812 2.136625 3.408395 2.828611 4.440322 5.568649 0.000000 5.833689 6.278181 7.700270 3.431642 2.160999 4.595554 2.703438 3.893971 1.084741 4.861958 4.071986 3.409830 2.141318 6.511925 8.755223 2.470699 4.977131 0.000000 2.594994 3.591970 4.289001 3.416937 3.899397 2.122856 3.404306 4.617603 5.319614 1.083172 2.180176 5.824566 6.120492 3.332910 5.451963 4.308699 4.785296 5.931144 0.000000 4.545049 5.246902 6.509991 3.911145 3.415040 3.379726 2.138079 5.330251 4.619044 2.161192 1.083614 6.125931 5.829211 5.338073 7.645492 2.474369 5.950326 4.773867 2.501066 0.000000 4.894571 5.247213 5.796381 3.408105 3.901457 4.625375 5.321856 2.133879 3.395820 5.836692 6.126114 1.084052 2.166608 5.164456 6.590821 5.930448 2.460837 4.297355 6.742398 7.193365 0.000000 6.145473 6.479599 7.575069 3.895473 3.414769 5.313945 4.617137 3.398411 2.135831 6.125618 5.826890 2.166743 1.084050 6.625189 8.479993 4.772305 4.293733 2.470813 7.187808 6.746537 2.485656 0.000000 2.346127 3.157510 1.009528 4.565070 5.957922 3.746237 6.531440 4.440901 6.962373 4.600318 5.972494 5.707323 6.861381 2.023260 2.150161 7.615785 3.588581 7.986316 4.446431 6.739595 5.987408 7.830288 0.000000 4.023839 2.867353 2.111086 5.499643 6.798087 5.059724 7.533616 5.076159 7.553574 5.998542 7.195417 6.052063 7.239026 2.771423 1.091917 8.547842 4.236174 8.564618 6.011188 8.006422 6.110517 8.064236 2.869021 0.000000 4.016860 2.868815 2.111607 5.910363 7.143739 5.075940 7.566962 5.896437 8.145890 5.658345 6.927567 7.063930 8.113556 2.770015 1.091932 8.585957 5.181755 9.096851 5.367413 7.552407 7.341033 9.047386 2.866789 1.776428 0.000000 4.305031 3.875439 2.073882 6.314708 7.691622 5.600822 8.307049 6.007394 8.597054 6.413021 7.759780 7.125711 8.357488 3.309341 1.088180 9.372936 5.074857 9.629097 6.186252 8.486991 7.210551 9.245124 2.310037 1.773964 1.773891 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4874,-.8642;1.9797,.1265,1.3057;3.3949,-.2928,-.4358;-.9201,-.1488,-.2528;-2.2395,.2684,.1165;.058,.8626,-.4403;-2.5162,1.653,.2728;-.6453,-1.5322,-.4116;-3.236,-.7244,.3149;-.2238,2.1935,-.2862;-1.5322,2.5922,.075;-1.6368,-2.4643,-.2107;-2.9426,-2.0584,.1563;2.2387,.0994,.1088;4.5115,-.7373,.3902;-3.5196,1.9558,.5512;.3514,-1.8488,-.6937;-4.2352,-.4086,.5951;.5596,2.9253,-.4414;-1.7489,3.6471,.1952;-1.4194,-3.5192,-.3338;-3.7118,-2.8065,.3109;3.486,-.2696,-1.4409;4.2355,-1.6134,.9806;4.8376,.0557,1.0663;5.3368,-1.0012,-.2681; 1.0897465 0.4244492 0.3289094 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= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296312116 -669.348296312 1 6.665182928840e+02 -3.432201480316e+03 1.160786243242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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 4.2518 291.60 0.1165 0.000 52 55 -0.13161 53 54 0.69094 -669.192045021 2 Singlet-A 4.4166 280.72 0.0014 0.000 52 54 0.47910 53 55 0.51766 3 Singlet-A 5.3125 233.38 0.0071 0.000 51 54 0.69820 4 Singlet-A 5.5300 224.20 0.6115 0.000 50 54 0.32731 52 54 -0.34856 53 55 0.32693 53 57 0.38992 5 Singlet-A 5.6054 221.19 0.7035 0.000 50 54 0.31340 52 54 0.35855 53 55 -0.33402 53 56 -0.14231 53 57 0.35611 6 Singlet-A 5.6491 219.47 0.0347 0.000 53 56 0.65343 53 57 0.13458 53 58 0.18542 7 Singlet-A 5.9739 207.54 0.2909 0.000 49 54 -0.16021 50 54 -0.15966 52 55 0.61438 53 54 0.10621 53 57 0.16410 8 Singlet-A 6.0031 206.53 0.0245 0.000 49 54 -0.16215 50 54 -0.35784 52 55 -0.25923 53 56 -0.14927 53 57 0.29361 53 58 0.35799 9 Singlet-A 6.0364 205.39 0.0035 0.000 49 54 0.21364 50 54 0.24106 53 56 -0.10377 53 57 -0.17363 53 58 0.52276 53 59 -0.21270 10 Singlet-A 6.1028 203.16 0.0145 0.000 51 55 0.69247 PT10199.900S 2024-09-17T07:01:03.000 -19.18020 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12448 -1.03572 -0.94206 -0.88435 -0.83230 -0.78426 -0.75285 -0.74030 -0.71084 -0.64197 -0.62800 -0.62180 -0.59206 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45777 -0.45285 -0.44151 -0.43335 -0.43164 -0.41465 -0.40518 -0.39792 -0.39586 -0.38323 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29333 -0.27412 -0.25828 -0.22836 -0.05573 -0.02846 0.00457 0.00829 0.01707 0.02193 0.02624 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10356 0.10777 0.11306 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15906 0.16111 0.16379 0.17061 0.17618 0.17752 0.18525 0.18576 0.19139 0.19666 0.20283 0.20389 0.20945 0.21040 0.21437 0.21687 0.22198 0.22353 0.22612 0.23260 0.23405 0.23725 0.24065 0.24886 0.25295 0.25589 0.25983 0.26484 0.26822 0.27283 0.27747 0.28179 0.28880 0.29019 0.29412 0.29891 0.30050 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36761 0.36968 0.38858 0.40311 0.40931 0.41890 0.43264 0.44443 0.45184 0.47058 0.47469 0.48458 0.49381 0.50482 0.51670 0.52665 0.54069 0.54541 0.55285 0.55565 0.56453 0.57203 0.58122 0.58468 0.59420 0.59542 0.60218 0.61919 0.62359 0.62870 0.63094 0.63916 0.65097 0.66110 0.66823 0.67637 0.67774 0.69116 0.70295 0.71478 0.71791 0.72262 0.72478 0.73471 0.74211 0.74597 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85494 0.85810 0.86792 0.88476 0.88821 0.90167 0.91490 0.92637 0.93436 0.93997 0.94529 0.96479 0.98657 1.00067 1.01686 1.02978 1.04944 1.04953 1.05506 1.06901 1.07277 1.07697 1.08923 1.10662 1.11937 1.13016 1.13879 1.14375 1.16264 1.18034 1.20319 1.21081 1.22214 1.25927 1.27590 1.30616 1.33669 1.35585 1.37507 1.40047 1.43434 1.45649 1.45975 1.47536 1.48131 1.48830 1.49680 1.50288 1.51779 1.52590 1.53425 1.55801 1.56487 1.56904 1.58142 1.58265 1.60796 1.62255 1.63712 1.65370 1.66035 1.67735 1.68793 1.71085 1.74128 1.74636 1.75669 1.76521 1.77781 1.78645 1.78814 1.80269 1.80569 1.82566 1.85692 1.87298 1.88197 1.89486 1.89850 1.91121 1.91881 1.92628 1.93982 1.95507 1.96026 1.98039 1.98676 2.01045 2.01484 2.03818 2.05914 2.07025 2.07354 2.10652 2.11768 2.12592 2.14851 2.18366 2.18969 2.19721 2.23072 2.26446 2.31683 2.34121 2.36516 2.39735 2.40050 2.42877 2.43303 2.44865 2.46215 2.49215 2.51180 2.52560 2.53776 2.55827 2.59783 2.60640 2.64016 2.64938 2.66861 2.69525 2.70071 2.70389 2.71141 2.71967 2.73049 2.74498 2.74704 2.76275 2.76837 2.77287 2.77816 2.79821 2.80748 2.81180 2.82878 2.83807 2.86244 2.86604 2.88446 2.89581 2.90824 2.91314 2.93440 2.95454 2.98043 3.02966 3.05946 3.08635 3.09125 3.12122 3.12454 3.18700 3.23064 3.27387 3.33719 3.34669 3.36104 3.37532 3.39125 3.39634 3.42056 3.48343 3.52585 3.53744 3.57234 3.59743 3.63279 3.65757 3.68314 3.75626 3.78244 3.82429 3.86913 3.94198 4.03196 4.03917 4.05388 4.09454 4.11867 4.18513 4.23938 4.37356 4.81925 4.82461 4.83635 4.89754 5.07404 5.14780 5.19491 5.43373 5.73462 5.89974 23.53855 23.79916 23.84530 23.89640 23.92920 23.94793 23.97282 24.00374 24.11283 24.12314 24.18385 24.19179 35.60908 49.94513 50.01231 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116479 -0.425722 -0.352822 0.367887 0.437592 -0.412789 -0.184990 -0.102386 -0.007765 0.308649 -0.394356 -0.498316 -0.396293 0.025919 -0.289179 0.161918 0.167861 0.164016 0.166156 0.172362 0.166999 0.167490 0.346029 0.179223 0.176354 0.172640 -0.00000 1.7580 -0.8313 -3.2061 3.7498 -56.9113 -74.8059 -96.0315 -4.3420 -11.5005 0.9987 19.0049 1.1103 -20.1153 -4.3420 -11.5005 0.9987 96.2053 5.2553 -12.3520 -3.9119 -20.2888 -9.8214 17.0807 -2.3140 -0.3188 -0.4439 -2405.8850 -1051.7268 -258.8104 -83.2777 -122.3083 11.8035 6.5320 -33.1820 -0.3763 -653.0060 -563.6061 -267.3193 7.1731 -11.2835 -12.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Carbaryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3482963 RMSD=3.210e-09 PG=C01 [X(C12H11N1O2)] 0 -1.3813568523 -0.1337563657 -0.9539246469 0 -2.0443100976 -0.0783893252 1.2376895783 0 -3.3327075753 0.8219205862 -0.4178854422 0 0.9198815794 0.0828468511 -0.2116916121 0 2.1618214199 -0.5622749064 0.0930081955 0 -0.1715909165 -0.742712746 -0.5884088961 0 2.2546377045 -1.9769325706 0.0031157496 0 0.8288994134 1.4965312034 -0.1244350964 0 3.2687433129 0.2407948746 0.4773059572 0 -0.0668016918 -2.1053511908 -0.670892354 0 1.166864625 -2.7294925526 -0.3709831515 0 1.9231138886 2.2406015519 0.2514588164 0 3.153075675 1.6087657274 0.5557753825 0 -2.2555404699 0.1920070398 0.0618256709 0 -4.4120730409 1.2573998426 0.4606464535 0 3.2010245698 -2.4530241268 0.2350484599 0 -0.1089774873 1.9857414814 -0.3574905942 0 4.2092480866 -0.2476761864 0.7086280456 0 -0.9308519494 -2.6893275495 -0.9635517188 0 1.2433794577 -3.8083060016 -0.4382563196 0 1.8460196884 3.3199846239 0.31593246 0 4.0051477714 2.2105941589 0.8506323886 0 -3.3906398444 0.9874960829 -1.412056611 0 -4.0479428744 1.9724252381 1.2012078024 0 -4.8598775659 0.4079106757 0.9804112111 0 -5.1735600952 1.7386495083 -0.149822118 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3814,-.1338,-.9539;-2.0443,-.0784,1.2377;-3.3327,.8219,-.4179;.9199,.0828,-.2117;2.1618,-.5623,.093;-.1716,-.7427,-.5884;2.2546,-1.9769,.0031;.8289,1.4965,-.1244;3.2687,.2408,.4773;-.0668,-2.1054,-.6709;1.1669,-2.7295,-.371;1.9231,2.2406,.2515;3.1531,1.6088,.5558;-2.2555,.192,.0618;-4.4121,1.2574,.4606;3.201,-2.453,.235;-.109,1.9857,-.3575;4.2092,-.2477,.7086;-.9309,-2.6893,-.9636;1.2434,-3.8083,-.4383;1.846,3.32,.3159;4.0051,2.2106,.8506;-3.3906,.9875,-1.4121;-4.0479,1.9724,1.2012;-4.8599,.4079,.9804;-5.1736,1.7387,-.1498; 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 Carbaryl CONF4 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 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 774 A 684 A 684 991 774 53 53 935.5610907835 26 26 26 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 -0.0211223186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290359 0.000000 2.237951 2.282861 0.000000 2.427658 3.303503 4.321257 0.000000 3.719383 4.385885 5.689188 1.432284 0.000000 1.402841 2.698711 3.531262 1.419428 2.437560 0.000000 4.187324 4.858970 6.263326 2.463820 1.420546 2.785639 0.000000 2.868993 3.548393 4.226131 1.419294 2.462244 2.496090 3.756854 0.000000 4.879769 5.376672 6.687169 2.452920 1.420522 3.733488 2.484267 2.809236 0.000000 2.386493 3.414938 4.393071 2.443894 2.816272 1.369149 2.420715 3.751593 4.236581 0.000000 3.683897 4.464059 5.732441 2.827654 2.429415 2.405417 1.374608 4.246679 3.736321 1.414719 0.000000 4.243825 4.700088 5.484919 2.424230 2.817482 3.740766 4.237827 1.375588 2.420940 4.868039 5.065687 0.000000 5.086910 5.506752 6.605492 2.811510 2.431081 4.229896 3.737627 2.424269 1.375093 5.066260 4.860494 1.415850 0.000000 1.379155 1.224903 1.336863 3.189049 4.481406 2.374732 5.004943 3.354139 5.540101 3.256579 4.520546 4.657666 5.612871 0.000000 3.622370 2.827442 1.458249 5.501032 6.830993 4.804441 7.423966 5.278948 7.747819 5.609800 6.907349 6.414440 7.573901 2.438186 0.000000 5.271706 5.844460 7.337659 3.440034 2.162187 3.870114 1.084483 4.621168 2.705538 3.408855 2.140448 4.864509 4.074715 6.066325 8.472154 0.000000 2.543021 3.248192 3.427909 2.168137 3.442654 2.738924 4.628120 1.083169 3.892393 4.103296 4.884812 2.136625 3.408395 2.828611 4.440322 5.568649 0.000000 5.833689 6.278181 7.700270 3.431642 2.160999 4.595554 2.703438 3.893971 1.084741 4.861958 4.071986 3.409830 2.141318 6.511925 8.755223 2.470699 4.977131 0.000000 2.594994 3.591970 4.289001 3.416937 3.899397 2.122856 3.404306 4.617603 5.319614 1.083172 2.180176 5.824566 6.120492 3.332910 5.451963 4.308699 4.785296 5.931144 0.000000 4.545049 5.246902 6.509991 3.911145 3.415040 3.379726 2.138079 5.330251 4.619044 2.161192 1.083614 6.125931 5.829211 5.338073 7.645492 2.474369 5.950326 4.773867 2.501066 0.000000 4.894571 5.247213 5.796381 3.408105 3.901457 4.625375 5.321856 2.133879 3.395820 5.836692 6.126114 1.084052 2.166608 5.164456 6.590821 5.930448 2.460837 4.297355 6.742398 7.193365 0.000000 6.145473 6.479599 7.575069 3.895473 3.414769 5.313945 4.617137 3.398411 2.135831 6.125618 5.826890 2.166743 1.084050 6.625189 8.479993 4.772305 4.293733 2.470813 7.187808 6.746537 2.485656 0.000000 2.346127 3.157510 1.009528 4.565070 5.957922 3.746237 6.531440 4.440901 6.962373 4.600318 5.972494 5.707323 6.861381 2.023260 2.150161 7.615785 3.588581 7.986316 4.446431 6.739595 5.987408 7.830288 0.000000 4.023839 2.867353 2.111086 5.499643 6.798087 5.059724 7.533616 5.076159 7.553574 5.998542 7.195417 6.052063 7.239026 2.771423 1.091917 8.547842 4.236174 8.564618 6.011188 8.006422 6.110517 8.064236 2.869021 0.000000 4.016860 2.868815 2.111607 5.910363 7.143739 5.075940 7.566962 5.896437 8.145890 5.658345 6.927567 7.063930 8.113556 2.770015 1.091932 8.585957 5.181755 9.096851 5.367413 7.552407 7.341033 9.047386 2.866789 1.776428 0.000000 4.305031 3.875439 2.073882 6.314708 7.691622 5.600822 8.307049 6.007394 8.597054 6.413021 7.759780 7.125711 8.357488 3.309341 1.088180 9.372936 5.074857 9.629097 6.186252 8.486991 7.210551 9.245124 2.310037 1.773964 1.773891 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4874,-.8642;1.9797,.1265,1.3057;3.3949,-.2928,-.4358;-.9201,-.1488,-.2528;-2.2395,.2684,.1165;.058,.8626,-.4403;-2.5162,1.653,.2728;-.6453,-1.5322,-.4116;-3.236,-.7244,.3149;-.2238,2.1935,-.2862;-1.5322,2.5922,.075;-1.6368,-2.4643,-.2107;-2.9426,-2.0584,.1563;2.2387,.0994,.1088;4.5115,-.7373,.3902;-3.5196,1.9558,.5512;.3514,-1.8488,-.6937;-4.2352,-.4086,.5951;.5596,2.9253,-.4414;-1.7489,3.6471,.1952;-1.4194,-3.5192,-.3338;-3.7118,-2.8065,.3109;3.486,-.2696,-1.4409;4.2355,-1.6134,.9806;4.8376,.0557,1.0663;5.3368,-1.0012,-.2681; 1.0897465 0.4244492 0.3289094 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= 684 RedAO= T EigKep= 1.16D-06 NBF= 684 NBsUse= 680 1.00D-06 EigRej= 8.95D-07 NBFU= 680 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= 771 771 771 771 771 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.351815817766 -669.395058417382 -0.043242599616 -669.395080196810 -0.000021779428 -669.395254898696 -0.000174701886 -669.395265504926 -0.000010606230 -669.395268226048 -0.000002721122 -669.395268352684 -0.000000126637 -669.395268363344 -0.000000010660 -669.395268364313 -0.000000000968 -669.395268364465 -0.000000000152 -669.395268364479 -0.000000000014 -669.395268364 11 6.662923074908e+02 -3.432219735215e+03 1.160983511482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414366168 LenY= 1413766318 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. PT8359.600S 2024-09-17T07:35:52.000 -19.17926 -19.11279 -14.34741 -10.33136 -10.24231 -10.19739 -10.19368 -10.19235 -10.18084 -10.18035 -10.17961 -10.17846 -10.17817 -10.17815 -10.17719 -1.12042 -1.03183 -0.93959 -0.88213 -0.83024 -0.78210 -0.75100 -0.73825 -0.70907 -0.64000 -0.62625 -0.61996 -0.59004 -0.56386 -0.52558 -0.50929 -0.50529 -0.48995 -0.47844 -0.45611 -0.45138 -0.44019 -0.43167 -0.43027 -0.41354 -0.40386 -0.39730 -0.39508 -0.38184 -0.35457 -0.34393 -0.33816 -0.32409 -0.30660 -0.29271 -0.27374 -0.25778 -0.22776 -0.05553 -0.02852 0.00340 0.00800 0.01563 0.02024 0.02784 0.03086 0.03592 0.03943 0.04065 0.04905 0.05696 0.05963 0.06828 0.06918 0.07145 0.07657 0.08149 0.08830 0.09410 0.10222 0.10561 0.11071 0.11404 0.11590 0.12351 0.13496 0.13772 0.14240 0.14613 0.15251 0.15602 0.15787 0.16108 0.16645 0.17162 0.17416 0.17947 0.18105 0.18704 0.19213 0.19727 0.19827 0.20417 0.20590 0.20787 0.21198 0.21361 0.21889 0.22077 0.22421 0.22732 0.23009 0.23135 0.24149 0.24508 0.24836 0.25258 0.25431 0.26150 0.26397 0.27003 0.27441 0.27731 0.28188 0.28448 0.28820 0.29415 0.29894 0.30138 0.31009 0.31594 0.32036 0.32415 0.33369 0.33872 0.33971 0.34181 0.34701 0.35510 0.35772 0.36724 0.37551 0.37642 0.38505 0.39168 0.39558 0.40805 0.41171 0.41775 0.42383 0.42761 0.43454 0.43939 0.45088 0.45119 0.45389 0.46474 0.46704 0.46988 0.47987 0.48315 0.48773 0.49103 0.49199 0.49875 0.51201 0.52237 0.53310 0.53505 0.54161 0.54433 0.55083 0.55488 0.56062 0.56539 0.56944 0.58118 0.58332 0.58770 0.59417 0.59791 0.60051 0.60658 0.61286 0.61944 0.62119 0.63064 0.63335 0.64224 0.64528 0.64863 0.65742 0.66122 0.66521 0.66630 0.67485 0.68200 0.68609 0.69436 0.69989 0.70323 0.70867 0.72083 0.72758 0.73733 0.74393 0.74446 0.75900 0.76352 0.77440 0.78228 0.78810 0.79260 0.79579 0.80519 0.81613 0.83144 0.83225 0.83928 0.84902 0.85895 0.86754 0.87248 0.87977 0.88744 0.89045 0.89774 0.90067 0.91876 0.91967 0.94121 0.95105 0.97075 0.97704 0.99246 0.99539 1.00791 1.01072 1.01894 1.01996 1.02863 1.04104 1.05386 1.05493 1.05706 1.06933 1.08264 1.09020 1.09650 1.09850 1.11169 1.11519 1.12187 1.13161 1.13862 1.14445 1.15389 1.16679 1.17359 1.17586 1.18160 1.18521 1.19168 1.19885 1.21166 1.21752 1.22940 1.23212 1.23641 1.23876 1.23999 1.24989 1.25797 1.26195 1.26583 1.27168 1.27750 1.28098 1.28816 1.30527 1.30804 1.31834 1.32002 1.33075 1.33598 1.34135 1.34641 1.35460 1.36232 1.37606 1.38670 1.39498 1.39848 1.41257 1.41502 1.42125 1.43192 1.44557 1.44690 1.45611 1.46191 1.46822 1.48001 1.48588 1.49357 1.49777 1.50243 1.50895 1.51459 1.52493 1.53197 1.54270 1.54471 1.55234 1.56457 1.57283 1.59166 1.59566 1.61684 1.62990 1.63308 1.64501 1.67683 1.68910 1.69983 1.72021 1.73211 1.74966 1.76375 1.77898 1.79136 1.80238 1.82233 1.83388 1.84861 1.85635 1.86392 1.88677 1.89826 1.92130 1.93377 1.94750 1.96436 1.96535 1.97108 1.97978 1.98519 2.01939 2.03527 2.05154 2.06095 2.06845 2.08098 2.09882 2.10122 2.10890 2.12299 2.13351 2.15678 2.16727 2.18951 2.20376 2.22109 2.26432 2.27655 2.30579 2.31747 2.32695 2.35831 2.37665 2.39168 2.41296 2.41593 2.43309 2.44398 2.44895 2.45234 2.48070 2.49889 2.53064 2.55738 2.56705 2.57329 2.61074 2.63087 2.63612 2.66852 2.67665 2.70394 2.71718 2.73300 2.73566 2.74748 2.75598 2.76941 2.78196 2.79182 2.79991 2.81905 2.82675 2.83541 2.84255 2.84550 2.86058 2.86481 2.87545 2.87974 2.88876 2.89240 2.90246 2.90547 2.92001 2.92610 2.92902 2.94174 2.95037 2.96303 2.98913 3.00179 3.01455 3.02241 3.02410 3.05494 3.06961 3.07945 3.10791 3.12490 3.12994 3.14473 3.15246 3.15457 3.17159 3.17626 3.18649 3.20024 3.22943 3.25415 3.25571 3.27162 3.27988 3.29077 3.29997 3.31711 3.32240 3.33285 3.34395 3.34988 3.35624 3.38008 3.38641 3.39460 3.39537 3.41295 3.42050 3.42902 3.44413 3.45918 3.48393 3.49656 3.51004 3.52547 3.52974 3.54218 3.55960 3.56676 3.58146 3.58864 3.60286 3.62493 3.63087 3.64325 3.65209 3.65802 3.67329 3.68636 3.69898 3.72855 3.73285 3.75063 3.76741 3.77796 3.78835 3.79442 3.80484 3.81519 3.83136 3.83883 3.85338 3.87037 3.87436 3.92755 3.94649 3.98512 4.01457 4.04902 4.06337 4.06920 4.08292 4.11513 4.13797 4.15333 4.17490 4.18675 4.19805 4.21177 4.21459 4.22189 4.23987 4.24467 4.26759 4.28224 4.28643 4.29369 4.30048 4.30784 4.32468 4.32825 4.33851 4.35806 4.39287 4.41022 4.41753 4.43029 4.43319 4.43823 4.45338 4.45882 4.47324 4.47956 4.50185 4.52225 4.53918 4.55762 4.56541 4.58236 4.60813 4.63466 4.64071 4.65655 4.68499 4.69557 4.72227 4.73917 4.75583 4.77605 4.79388 4.80748 4.86800 4.90371 4.91913 4.95909 4.98777 5.01649 5.03435 5.10353 5.12723 5.16055 5.19324 5.24820 5.27383 5.31931 5.33880 5.38078 5.40615 5.45693 5.51080 5.53540 5.56546 5.59040 5.60587 5.64592 5.68413 5.73166 5.75910 5.80588 5.84200 5.90577 5.91583 5.92556 5.97641 5.98095 6.03001 6.06019 6.11974 6.15057 6.17365 6.27148 6.28433 6.38719 6.52043 6.65183 6.66811 6.79097 6.98446 7.07843 7.08627 7.09868 7.12709 7.13781 7.14545 7.16693 7.18278 7.25750 7.26350 7.28025 7.28916 7.29427 7.31637 7.32629 7.33853 7.36156 7.37530 7.40009 7.40685 7.43040 7.45338 7.46166 7.48473 7.50566 7.51833 7.52582 7.55609 7.58684 7.61823 7.64759 7.67007 7.70995 7.74355 7.85777 7.86400 7.87133 7.91151 7.93145 7.94342 7.94913 7.97616 7.99007 8.01057 8.05513 8.05804 8.10923 8.16322 8.18817 8.20705 8.24742 8.25334 8.32385 8.42459 8.44059 8.47783 8.49305 8.54058 8.66796 9.31412 9.43934 10.36271 10.60855 10.79286 11.18632 11.33961 14.39610 14.44048 14.46488 14.47145 14.61596 14.67812 14.82654 14.96511 15.12118 15.17992 23.98578 24.36257 24.40926 24.82642 24.93647 25.12804 25.19953 25.28218 25.44347 25.47483 25.68987 25.82623 36.16744 50.24456 50.47806 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.737333 -0.813229 -0.848092 0.233474 0.489969 0.299452 -0.362130 -0.006429 -0.074346 -0.173842 -0.169139 -0.388862 -0.379890 1.153330 -0.084912 0.153668 0.172444 0.152742 0.156702 0.158272 0.155697 0.156490 0.272445 0.165640 0.161190 0.156689 -0.00000 1.7802 -0.8187 -3.2926 3.8316 -57.3849 -74.9392 -95.5340 -4.1760 -11.5548 0.9325 18.5678 1.0135 -19.5813 -4.1760 -11.5548 0.9325 96.0132 5.0624 -12.5715 -3.3491 -19.9077 -10.8098 16.9190 -2.1532 -0.4349 -0.3714 -2419.0732 -1055.8470 -257.2796 -80.4022 -123.2644 12.1788 6.1262 -33.3943 -0.5693 -654.3030 -563.1483 -266.4156 7.4387 -11.1058 -11.6488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Carbaryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3952684 RMSD=7.527e-09 Dipole=-0.6078127,0.6333676,-1.2254871 Quadrupole=12.1843352,1.9359876,-14.1203228,-6.1584541,8.4234338,0.8856248 PG=C01 [X(C12H11N1O2)] 0 -1.3813568523 -0.1337563657 -0.9539246469 0 -2.0443100976 -0.0783893252 1.2376895783 0 -3.3327075753 0.8219205862 -0.4178854422 0 0.9198815794 0.0828468511 -0.2116916121 0 2.1618214199 -0.5622749064 0.0930081955 0 -0.1715909165 -0.742712746 -0.5884088961 0 2.2546377045 -1.9769325706 0.0031157496 0 0.8288994134 1.4965312034 -0.1244350964 0 3.2687433129 0.2407948746 0.4773059572 0 -0.0668016918 -2.1053511908 -0.670892354 0 1.166864625 -2.7294925526 -0.3709831515 0 1.9231138886 2.2406015519 0.2514588164 0 3.153075675 1.6087657274 0.5557753825 0 -2.2555404699 0.1920070398 0.0618256709 0 -4.4120730409 1.2573998426 0.4606464535 0 3.2010245698 -2.4530241268 0.2350484599 0 -0.1089774873 1.9857414814 -0.3574905942 0 4.2092480866 -0.2476761864 0.7086280456 0 -0.9308519494 -2.6893275495 -0.9635517188 0 1.2433794577 -3.8083060016 -0.4382563196 0 1.8460196884 3.3199846239 0.31593246 0 4.0051477714 2.2105941589 0.8506323886 0 -3.3906398444 0.9874960829 -1.412056611 0 -4.0479428744 1.9724252381 1.2012078024 0 -4.8598775659 0.4079106757 0.9804112111 0 -5.1735600952 1.7386495083 -0.149822118