Gaussian 16 GINC-HUMANES ALCAMI Optimization Bifenazate CONF75 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 80 80 604 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20N2O3)] C1[X(C17H20N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 280.19349999999986 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1402,-2.4366,1.0349;2.2818,3.0915,-.8487;2.3442,-1.1281,-.7972;2.1822,1.047,.8543;2.2612,-.2475,1.2925;-1.3678,1.2117,-.2332;1.014,1.4291,.1872;-.1967,.7929,.404;-2.6392,.5016,.0077;1.0617,2.5278,-.689;-1.3024,2.2973,-1.0958;-.0955,2.9497,-1.3226;2.0639,-3.6477,.2442;-3.8393,1.2056,.1248;-2.6731,-.8899,.1216;2.5147,-4.7704,1.1517;.6496,-3.8429,-.265;-5.0351,.5398,.3483;-3.8692,-1.5559,.3438;-5.0559,-.8441,.4589;2.2461,-1.2754,.4038;2.4212,4.1311,-1.799;-.2417,-.0379,1.0973;-2.1858,2.634,-1.6225;-.0739,3.7821,-2.013;2.7562,-3.5623,-.596;3.039,1.3606,.4219;-3.8365,2.2866,.0604;-1.759,-1.4623,.016;1.8457,-4.8892,2.0052;2.5164,-5.7069,.595;3.5264,-4.6034,1.5221;-.0572,-3.9233,.5624;.5961,-4.7663,-.842;.3296,-3.0305,-.9172;2.0601,-.4153,2.2675;-5.9523,1.1062,.4448;-3.8742,-2.6355,.4199;-5.9891,-1.3634,.6335;2.1428,3.8024,-2.8033;3.4724,4.4091,-1.8001;1.8265,5.0082,-1.5329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461877/Gau-466461.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461877/" 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 Bifenazate CONF75 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 22 22 22 13 21 10 22 21 5 7 27 21 36 8 9 11 8 10 23 14 15 12 12 24 25 16 17 26 18 28 19 29 30 31 32 33 34 35 20 37 20 38 39 40 41 42 1.4484 1.3259 1.3535 1.4153 1.214 1.3689 1.3985 1.0097 1.3589 1.0096 1.3974 1.476 1.3882 1.3848 1.4061 1.083 1.3962 1.3966 1.3851 1.3906 1.0822 1.0817 1.5124 1.5158 1.092 1.3868 1.0829 1.387 1.0837 1.0909 1.0895 1.0902 1.0912 1.0902 1.0898 1.3885 1.0823 1.3885 1.0823 1.0821 1.0928 1.0873 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 10 5 5 7 4 4 21 8 8 9 4 4 8 6 6 7 6 6 14 2 2 7 6 6 12 10 10 11 1 1 1 16 16 17 9 9 18 9 9 19 13 13 13 30 30 31 13 13 13 33 33 34 14 14 20 15 15 20 18 18 19 1 1 3 2 2 2 40 40 41 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 7 27 27 21 36 36 9 11 11 8 10 10 7 23 23 14 15 15 7 12 12 12 24 24 11 25 25 16 17 26 17 26 26 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 37 37 20 38 38 19 39 39 3 5 5 40 41 42 41 42 42 118.4668 118.2903 117.3419 112.4439 114.8191 120.3542 117.0498 120.2418 120.2173 118.5711 121.2106 122.013 118.8401 119.096 121.5727 119.1421 119.2758 120.7624 120.8981 118.3394 115.4409 124.9107 119.6469 120.6038 120.4806 118.8972 120.5083 120.6427 118.8429 106.1032 109.8879 108.7363 112.5934 109.3189 110.0669 120.8368 119.7413 119.4108 120.8253 119.8623 119.3009 111.5631 109.3853 111.521 107.8799 108.6619 107.6865 111.0508 109.426 112.274 107.8846 108.5707 107.4762 120.2812 119.5933 120.1233 120.2758 119.6158 120.1068 119.4414 120.265 120.2936 125.7062 110.6139 123.6647 111.7803 106.4856 111.873 108.7984 109.0586 108.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 21 21 21 13 13 22 22 10 10 10 7 7 27 27 5 5 27 27 4 4 36 36 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 8 8 6 6 15 15 6 6 14 14 2 2 7 7 6 6 24 24 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 26 9 9 28 28 9 9 29 29 14 14 37 37 15 15 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 21 21 10 10 22 22 22 5 5 5 5 7 7 7 7 21 21 21 21 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 17 26 3 5 7 12 40 41 42 21 36 21 36 8 10 8 10 1 3 1 3 7 23 7 23 14 15 14 15 12 24 12 24 6 23 6 23 2 12 2 12 18 28 18 28 19 29 19 29 11 25 11 25 10 25 10 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 157.4018 -80.6145 39.9161 -3.3777 178.0024 174.9369 -4.6055 -58.9004 -177.5949 63.7371 63.1104 -99.516 -73.3465 124.0272 25.8908 -156.7276 161.3423 -21.2761 -171.1342 10.2122 -9.0628 172.2836 179.2792 -1.8406 -0.3541 178.5261 140.8335 -39.2824 -39.5431 140.341 0.2053 178.6271 -179.4242 -1.0023 177.7748 -1.1039 0.3996 -178.479 2.6774 -177.7545 -179.8634 -0.2953 179.8613 -1.3621 -0.0257 178.7509 -179.802 -1.0402 0.0849 178.8467 179.6799 0.5918 0.1555 -178.9326 -0.1122 178.9921 -178.5587 0.5456 63.002 -177.7217 -58.7121 -57.239 62.0372 -178.9531 -179.9017 -60.6255 58.3842 -59.8795 -178.8697 61.8839 58.1557 -60.8345 179.9191 -179.6026 61.4072 -57.8392 -0.0117 179.4456 -178.7923 0.665 -0.107 179.4381 -178.8757 0.6695 -0.0089 179.9822 -179.4633 0.5278 0.0677 -179.9234 -179.4752 0.5337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 952 626 1772.5567606344 42 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 8.02D-07 NBFU= 601 Berny optimization. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00536 0.00564 0.00601 0.00995 0.01231 0.01506 0.01816 0.01858 0.01968 0.02072 0.02114 0.02155 0.02189 0.02198 0.02211 0.02217 0.02231 0.02234 0.02240 0.02247 0.02248 0.02253 0.02255 0.02262 0.02276 0.02321 0.02390 0.02964 0.04004 0.05088 0.05378 0.05708 0.05716 0.05899 0.05931 0.07847 0.08865 0.10211 0.10738 0.14066 0.14944 0.15105 0.15983 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16006 0.16024 0.16037 0.16058 0.16092 0.16117 0.16295 0.17274 0.19227 0.21930 0.22001 0.22180 0.22470 0.23303 0.23578 0.24161 0.24430 0.24754 0.24989 0.24995 0.25141 0.25336 0.26006 0.29483 0.31193 0.31619 0.34345 0.34501 0.34558 0.34629 0.34694 0.34728 0.34792 0.34840 0.34897 0.35066 0.35182 0.35486 0.35593 0.35652 0.35702 0.35717 0.35731 0.35785 0.35858 0.37333 0.40688 0.42022 0.42775 0.42862 0.43272 0.44024 0.45808 0.46028 0.46213 0.46507 0.46859 0.47279 0.47638 0.47747 0.48120 0.48726 0.50013 0.51523 0.56702 0.59247 0.61820 0.98316 -4.41802024e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.78764 2.53535 2.59404 2.71148 2.30924 2.63334 2.67397 1.91416 2.59321 1.91206 2.65455 2.80563 2.64112 2.62626 2.66605 2.04582 2.65409 2.65540 2.62896 2.64021 2.04702 2.04391 2.86399 2.87198 2.06160 2.63369 2.04856 2.63310 2.04824 2.06634 2.06473 2.06412 2.06607 2.06556 2.06212 2.63743 2.04942 2.63727 2.04953 2.04872 2.06665 2.05720 2.06662 2.05755 2.06389 2.04850 1.94396 1.98047 2.10207 2.01782 2.05392 2.09755 2.06504 2.12046 2.13635 2.06402 2.08184 2.12174 2.08462 2.07679 2.11347 2.10775 2.06195 2.01143 2.18265 2.08909 2.10845 2.09924 2.07515 2.10013 2.09932 2.08360 1.84185 1.90095 1.87176 1.98357 1.92770 1.93236 2.11031 2.08819 2.08454 2.11049 2.09038 2.08212 1.93191 1.90803 1.93535 1.89237 1.90174 1.89353 1.92602 1.90968 1.93983 1.89439 1.90144 1.89160 2.10025 2.08741 2.09549 2.10007 2.08678 2.09631 2.08331 2.09973 2.10015 2.19236 1.92473 2.16565 1.93575 1.84414 1.93608 1.91452 1.91849 1.91351 2.76164 -1.38582 0.70615 -0.08356 3.08921 3.10204 -0.03524 -1.05139 -3.12488 1.08586 1.03720 -1.60785 -1.28731 2.35083 0.40438 -2.78507 2.71257 -0.47689 -2.88743 0.28476 -0.25232 2.91988 3.11127 -0.03934 -0.01333 3.11924 2.52119 -0.62446 -0.63795 2.49959 0.00610 3.11877 -3.11826 -0.00559 3.10568 -0.02693 0.01242 -3.12019 0.04622 -3.09943 3.14149 -0.00417 3.13578 -0.02425 -0.00186 3.12130 -3.13846 -0.01808 -0.00080 3.11957 3.13428 0.01075 -0.00282 -3.12635 0.00179 3.12549 -3.11127 0.01243 1.07849 -3.12131 -1.03435 -1.00327 1.08012 -3.11612 3.09597 -1.10382 0.98313 -1.04815 -3.13144 1.06334 0.99958 -1.08371 3.11108 -3.10216 1.09774 -0.99066 0.00317 3.13487 -3.12003 0.01167 0.00218 3.13472 -3.11829 0.01425 -0.00177 3.13986 -3.13342 0.00820 -0.00088 3.14068 -3.13338 0.00818 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00015 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00000 0.00004 0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00008 0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00004 0.00004 -0.00006 0.00008 -0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00006 -0.00001 0.00002 0.00007 0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00007 0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00009 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00051 -0.00053 -0.00049 0.00075 0.00063 -0.00006 -0.00008 -0.00007 -0.00006 -0.00006 -0.00047 -0.00014 -0.00067 -0.00033 0.00019 0.00022 0.00040 0.00043 0.00038 0.00027 0.00004 -0.00007 -0.00001 0.00007 -0.00006 0.00002 0.00020 0.00015 0.00025 0.00020 0.00006 0.00000 0.00001 -0.00005 0.00005 -0.00003 0.00002 -0.00006 -0.00003 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00008 -0.00006 -0.00012 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 -0.00027 -0.00032 -0.00031 -0.00025 -0.00030 -0.00029 -0.00035 -0.00039 -0.00039 0.00005 0.00011 0.00009 0.00002 0.00008 0.00006 0.00009 0.00015 0.00013 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00003 0.00009 0.00010 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 2.78779 2.53534 2.59402 2.71150 2.30921 2.63335 2.67394 1.91416 2.59325 1.91206 2.65455 2.80559 2.64115 2.62628 2.66603 2.04583 2.65409 2.65541 2.62896 2.64021 2.04702 2.04392 2.86395 2.87190 2.06159 2.63369 2.04856 2.63310 2.04824 2.06634 2.06474 2.06412 2.06608 2.06557 2.06212 2.63744 2.04942 2.63727 2.04954 2.04872 2.06664 2.05720 2.06661 2.05757 2.06383 2.04853 1.94404 1.98052 2.10201 2.01777 2.05388 2.09756 2.06500 2.12050 2.13629 2.06410 2.08182 2.12178 2.08461 2.07676 2.11350 2.10776 2.06192 2.01146 2.18263 2.08909 2.10845 2.09929 2.07509 2.10015 2.09933 2.08357 1.84183 1.90094 1.87169 1.98357 1.92772 1.93243 2.11033 2.08822 2.08449 2.11051 2.09044 2.08205 1.93192 1.90805 1.93541 1.89232 1.90173 1.89350 1.92603 1.90969 1.93992 1.89433 1.90141 1.89156 2.10026 2.08739 2.09550 2.10008 2.08675 2.09632 2.08328 2.09974 2.10016 2.19239 1.92472 2.16563 1.93572 1.84414 1.93607 1.91453 1.91852 1.91351 2.76113 -1.38635 0.70566 -0.08281 3.08984 3.10199 -0.03532 -1.05146 -3.12494 1.08579 1.03673 -1.60798 -1.28798 2.35050 0.40457 -2.78485 2.71297 -0.47645 -2.88705 0.28504 -0.25228 2.91980 3.11127 -0.03927 -0.01338 3.11927 2.52139 -0.62431 -0.63770 2.49979 0.00616 3.11878 -3.11825 -0.00564 3.10573 -0.02696 0.01244 -3.12025 0.04619 -3.09944 3.14148 -0.00415 3.13578 -0.02426 -0.00181 3.12133 -3.13847 -0.01816 -0.00086 3.11945 3.13429 0.01075 -0.00284 -3.12637 0.00177 3.12547 -3.11124 0.01246 1.07822 -3.12163 -1.03467 -1.00352 1.07982 -3.11641 3.09563 -1.10422 0.98274 -1.04809 -3.13133 1.06343 0.99961 -1.08363 3.11113 -3.10206 1.09789 -0.99054 0.00316 3.13487 -3.12002 0.01169 0.00221 3.13476 -3.11820 0.01435 -0.00179 3.13986 -3.13345 0.00820 -0.00087 3.14067 -3.13337 0.00817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001323 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.087515e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 22 22 22 13 21 10 22 21 5 7 27 21 36 8 9 11 8 10 23 14 15 12 12 24 25 16 17 26 18 28 19 29 30 31 32 33 34 35 20 37 20 38 39 40 41 42 1.4752 1.3416 1.3727 1.4349 1.222 1.3935 1.415 1.0129 1.3723 1.0118 1.4047 1.4847 1.3976 1.3898 1.4108 1.0826 1.4045 1.4052 1.3912 1.3971 1.0832 1.0816 1.5156 1.5198 1.091 1.3937 1.084 1.3934 1.0839 1.0935 1.0926 1.0923 1.0933 1.093 1.0912 1.3957 1.0845 1.3956 1.0846 1.0841 1.0936 1.0886 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 10 5 5 7 4 4 21 8 8 9 4 4 8 6 6 7 6 6 14 2 2 7 6 6 12 10 10 11 1 1 1 16 16 17 9 9 18 9 9 19 13 13 13 30 30 31 13 13 13 33 33 34 14 14 20 15 15 20 18 18 19 1 1 3 2 2 2 40 40 41 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 7 27 27 21 36 36 9 11 11 8 10 10 7 23 23 14 15 15 7 12 12 12 24 24 11 25 25 16 17 26 17 26 26 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 37 37 20 38 38 19 39 39 3 5 5 40 41 42 41 42 42 117.889 118.2521 117.3702 111.3809 113.4724 120.4396 115.6125 117.6811 120.181 118.3182 121.4934 122.4038 118.2594 119.2808 121.5668 119.4398 118.9915 121.0931 120.7654 118.1412 115.2467 125.0567 119.6961 120.8051 120.2775 118.8972 120.3288 120.2819 119.3813 105.5301 108.9162 107.2437 113.6504 110.4492 110.7161 120.9116 119.6445 119.4356 120.922 119.7702 119.2968 110.6903 109.3221 110.8875 108.4247 108.9615 108.4915 110.3528 109.4166 111.1441 108.5405 108.9444 108.3805 120.3352 119.5997 120.0626 120.325 119.5635 120.1095 119.3647 120.3057 120.3296 125.6127 110.279 124.0827 110.9104 105.6615 110.9294 109.694 109.9213 109.6359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 21 21 21 13 13 22 22 10 10 10 7 7 27 27 5 5 27 27 4 4 36 36 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 8 8 6 6 15 15 6 6 14 14 2 2 7 7 6 6 24 24 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 26 9 9 28 28 9 9 29 29 14 14 37 37 15 15 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 13 13 13 21 21 10 10 22 22 22 5 5 5 5 7 7 7 7 21 21 21 21 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 17 26 3 5 7 12 40 41 42 21 36 21 36 8 10 8 10 1 3 1 3 7 23 7 23 14 15 14 15 12 24 12 24 6 23 6 23 2 12 2 12 18 28 18 28 19 29 19 29 11 25 11 25 10 25 10 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 158.2303 -79.4016 40.4595 -4.7876 176.9987 177.734 -2.0189 -60.2402 -179.0422 62.2151 59.4272 -92.1229 -73.7572 134.6927 23.1693 -159.573 155.4187 -27.3235 -165.4376 16.3158 -14.4566 167.2967 178.2629 -2.254 -0.7635 178.7196 144.4534 -35.7788 -36.5518 143.216 0.3497 178.6925 -178.6633 -0.3205 177.9423 -1.543 0.7116 -178.7738 2.6483 -177.5845 179.9939 -0.2389 179.667 -1.3891 -0.1068 178.8371 -179.8204 -1.0362 -0.0458 178.7383 179.5813 0.6161 -0.1615 -179.1267 0.1028 179.0773 -178.2625 0.712 61.7929 -178.8377 -59.2642 -57.4832 61.8862 -178.5403 177.3863 -63.2444 56.3292 -60.0545 -179.4184 60.9252 57.2719 -62.092 178.2515 -177.7404 62.8957 -56.7608 0.1818 179.6149 -178.7643 0.6689 0.1247 179.6065 -178.6651 0.8166 -0.1013 179.9005 -179.5319 0.47 -0.0504 179.9477 -179.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0405729036 PCM SMD-Coulomb. 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6.350801 8.222055 2.486028 2.487133 0.000000 7.497404 2.091633 5.558694 4.613609 5.852863 5.117352 4.021439 5.033755 6.517165 2.721183 4.167372 2.840101 8.271240 7.201009 7.417092 9.678426 8.318431 8.552539 8.735663 9.247839 6.170537 1.093623 6.020990 4.672649 2.355890 7.977225 4.161661 6.836976 7.229238 10.088354 10.366468 9.808180 8.770778 9.068548 7.395680 6.640507 9.182674 9.481451 10.310418 0.000000 7.684353 2.021694 5.955182 4.483734 5.775438 6.052123 4.371199 5.638419 7.528340 3.279133 5.305838 3.915300 8.651589 8.273327 8.396038 9.925240 8.973098 9.658440 9.763697 10.338824 6.363589 1.088621 6.506611 5.973485 3.631724 8.364353 3.828115 7.897739 8.124596 10.322823 10.714145 9.873234 9.396309 9.810419 8.183708 6.491907 10.307418 10.481206 11.420518 1.784244 0.000000 7.952526 2.091854 6.366700 4.627614 6.007784 5.147396 4.052802 5.067394 6.558646 2.735141 4.182705 2.841675 8.953489 7.063690 7.636009 10.277424 9.020729 8.451987 8.935645 9.303602 6.674735 1.093607 6.054373 4.691362 2.339778 8.837383 4.333819 6.525388 7.588438 10.531327 11.085138 10.379873 9.289161 9.893968 8.160897 6.591691 8.979490 9.777499 10.369525 1.790812 1.783593 0.000000 C17H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2484,-.5623,.5165;-.473,4.0227,-.0206;2.3827,.8793,-1.0246;1.0946,2.1693,1.0837;2.0843,1.1986,1.2259;-1.8252,.0628,.0497;-.142,1.7613,.53;-.5752,.4413,.567;-2.241,-1.3623,.0704;-.9827,2.7481,-.0266;-2.6445,1.0546,-.4965;-2.227,2.3874,-.5335;3.774,-1.4559,-.5329;-3.581,-1.7237,.2855;-1.3019,-2.388,-.1303;4.9156,-2.2142,.1141;2.6495,-2.3513,-1.0263;-3.9684,-3.0625,.2973;-1.6892,-3.7264,-.1152;-3.0246,-4.0712,.0981;2.5535,.5184,.1303;-1.2536,5.0691,-.6161;.0652,-.3088,1.0133;-3.6057,.7952,-.9234;-2.8732,3.1339,-.9751;4.1459,-.8231,-1.3401;1.4642,3.015,.6663;-4.3226,-.953,.4618;-.2642,-2.1383,-.3191;4.554,-2.8144,.9536;5.3667,-2.885,-.621;5.6847,-1.5274,.4743;2.2545,-2.9538,-.2039;3.0327,-3.0244,-1.7975;1.8373,-1.7626,-1.4561;2.1057,.7234,2.1189;-5.0079,-3.3178,.4717;-.947,-4.5001,-.279;-3.3262,-5.1124,.109;-1.4368,4.8652,-1.6748;-.6577,5.9744,-.5146;-2.2046,5.1943,-.0907; 0.2589734 0.2416519 0.1326173 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= 625 625 625 625 625 MxSgAt= 42 MxSgA2= 42. 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= 604 RedAO= T EigKep= 1.12D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 7.34D-07 NBFU= 601 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= 625 625 625 625 625 MxSgAt= 42 MxSgA2= 42. 1 2.20720648e-01 -1.45017866e-01 3.62070955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000568559 -0.004701892 0.011158193 0.011332991 -0.000527968 0.003815864 0.001298102 0.000784104 -0.016153742 0.004591324 0.011036425 0.001995308 0.003094306 -0.005054340 0.008922158 -0.001568440 -0.001849062 0.001204129 -0.003836255 0.002037830 -0.001336911 -0.000931832 -0.004095874 0.003475743 0.002347001 0.001344127 -0.000465568 -0.006885829 -0.003786716 0.001009380 -0.003206348 0.003227935 -0.003288125 -0.001276222 0.004964476 -0.004240305 0.000224249 -0.009791468 -0.005533529 -0.001470391 0.005229918 -0.000184340 0.004127067 -0.004359952 -0.000278302 0.001858888 -0.003018151 0.001867323 -0.004052640 -0.000081127 -0.002250001 -0.004303105 0.002836697 0.000307183 0.000221359 -0.004965291 0.000511834 -0.004913666 -0.002786724 0.000826312 0.000223458 0.003385832 0.004407005 0.003245175 0.009339899 -0.007703258 0.000993987 -0.000158053 -0.000304029 -0.000840719 0.000085866 -0.000240233 0.000805107 0.000021033 0.000133536 0.000198929 0.002440811 0.000522711 0.001488975 0.001261609 -0.002316094 0.000282414 0.000902234 -0.000163685 0.000945969 -0.000131743 -0.000095942 -0.001615332 0.001070197 0.001253231 -0.000389686 -0.001732213 -0.001544935 0.001440179 0.001578382 0.000361777 -0.000239642 0.000408900 0.002131985 0.000499568 -0.001949602 -0.000875454 0.000868288 0.002376622 -0.000056121 -0.000673221 -0.001929184 0.000816832 -0.001444477 0.000737567 0.000134460 -0.000048043 -0.001629339 0.000142861 -0.001311976 -0.000755384 0.000245632 -0.000753454 -0.001735582 -0.000589207 0.001565597 -0.000387563 0.000863403 -0.001323096 0.000356764 0.001512922 0.016153742 0.003559230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -995.355980556229 -995.355982516073 -0.000001959844 -995.355982484643 0.000000031430 -995.355982569277 -0.000000084634 -995.355982570079 -0.000000000802 -995.355982570519 -0.000000000440 -995.355982570508 0.000000000010 -995.355982570424 0.000000000084 -995.355982570 8 9.911175392771e+02 -5.861946771963e+03 2.105057071550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548951434 LenY= 7548558932 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) PT32023.400S 2024-08-23T22:07:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.027856 -0.241679 -0.402562 -0.204321 -0.297984 0.992845 -0.191793 -0.295925 1.431503 -0.586820 -0.900322 0.241404 -0.100506 -0.428978 -0.700602 -0.491639 -0.427321 -0.218108 -0.427997 -0.321952 0.156397 -0.232936 0.164403 0.154863 0.168533 0.187413 0.321080 0.158232 0.182079 0.160709 0.168474 0.158717 0.164765 0.163971 0.165112 0.343376 0.161373 0.163058 0.161323 0.175093 0.180096 0.174487 -0.00000 -19.17086 -19.16184 -19.11651 -14.37325 -14.36381 -10.33552 -10.23824 -10.23416 -10.21895 -10.21535 -10.18818 -10.18448 -10.17568 -10.17495 -10.17478 -10.17398 -10.17381 -10.17342 -10.17330 -10.17166 -10.15797 -10.15668 -1.12249 -1.07221 -1.03593 -1.00842 -0.87956 -0.86151 -0.83573 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.047090 -0.259777 -0.394951 -0.176792 -0.274134 1.098523 -0.305150 -0.465870 1.563435 -0.566400 -0.861100 0.294069 -0.101152 -0.334502 -0.742954 -0.495764 -0.420336 -0.239457 -0.469541 -0.390219 0.098520 -0.229337 0.172888 0.158392 0.170792 0.191214 0.316249 0.161445 0.185362 0.163230 0.171051 0.160954 0.166361 0.166449 0.168009 0.336862 0.163465 0.165792 0.163558 0.177610 0.182314 0.177982 -0.00000 -3.54294542e-02 -2.49937563e-01 2.77248922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0901 -0.6353 0.7047 0.9530 -113.1986 -104.2969 -136.2982 -16.3798 4.8387 -2.4350 4.7326 13.6343 -18.3670 -16.3798 4.8387 -2.4350 29.1517 90.6055 8.6349 -22.6083 -18.1207 -6.4656 24.3476 11.7395 -34.3157 28.6147 -4898.8681 -4199.8713 -453.8265 -103.1894 -52.3921 -159.2922 -121.6985 33.2273 -3.0526 -1528.6159 -1009.7758 -970.1703 4.7437 18.1411 -65.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -995.3559826 9.718E-9 9.982E-6 -5.6107055,15.7317947,-10.1210892,1.8545156,0.9023306,-10.9712059 C01 [X(C17H20N2O3)] -0.1845374 -0.0930311 0.3128612 -0.000007618 0.000042629 0.000018960 -0.000018087 -0.000008449 -0.000002142 -0.000007143 0.000000403 0.000015217 0.000001789 -0.000006356 0.000006673 0.000001868 -0.000009353 0.000006603 -0.000016814 -0.000018911 0.000002201 0.000004266 0.000010212 -0.000012077 -0.000001156 0.000008359 -0.000001397 0.000013778 0.000014248 0.000001607 0.000022457 0.000003652 -0.000006512 0.000001009 0.000003071 0.000001604 0.000005358 -0.000003168 -0.000001268 -0.000023551 -0.000049208 -0.000023218 0.000003569 -0.000005286 -0.000003952 0.000001627 0.000007081 0.000004348 -0.000001545 0.000025150 -0.000006300 0.000032346 0.000008624 0.000013246 -0.000000241 0.000005230 0.000000107 0.000001001 -0.000000067 0.000000767 -0.000005949 -0.000002477 0.000002868 0.000011552 -0.000014444 -0.000015674 -0.000005803 -0.000004019 -0.000003021 0.000002095 -0.000000612 -0.000001751 0.000004489 0.000005143 -0.000007620 -0.000000282 0.000003042 -0.000007561 0.000003295 0.000005108 0.000008221 0.000003823 0.000005610 -0.000001926 -0.000004850 0.000002719 -0.000000962 -0.000003930 -0.000007296 -0.000001630 -0.000000971 -0.000000887 0.000005804 -0.000004025 -0.000005050 0.000007533 -0.000000110 -0.000006911 0.000003792 -0.000005436 -0.000000310 0.000002374 -0.000006965 -0.000004749 0.000002617 -0.000009547 -0.000004725 0.000000884 0.000002149 0.000005476 0.000000654 0.000000930 0.000004769 -0.000001081 0.000001529 0.000001074 0.000003971 -0.000000675 0.000002557 0.000001789 0.000001383 -0.000005671 -0.000003944 0.000002455 -0.000002324 -0.000004830 0.000001929 -0.000003885 -0.000004974 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; Gaussian 16 GINC-HUMANES ALCAMI Optimization Bifenazate CONF75 water EM64L-G16RevC.01 120 C1[X(C17H20N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; Optimization Bifenazate CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 22 22 22 13 21 10 22 21 5 7 27 21 36 8 9 11 8 10 23 14 15 12 12 24 25 16 17 26 18 28 19 29 30 31 32 33 34 35 20 37 20 38 39 40 41 42 1.4752 1.3416 1.3727 1.4349 1.222 1.3935 1.415 1.0129 1.3723 1.0118 1.4047 1.4847 1.3976 1.3898 1.4108 1.0826 1.4045 1.4052 1.3912 1.3971 1.0832 1.0816 1.5156 1.5198 1.091 1.3937 1.084 1.3934 1.0839 1.0935 1.0926 1.0923 1.0933 1.093 1.0912 1.3957 1.0845 1.3956 1.0846 1.0841 1.0936 1.0886 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 10 5 5 7 4 4 21 8 8 9 4 4 8 6 6 7 6 6 14 2 2 7 6 6 12 10 10 11 1 1 1 16 16 17 9 9 18 9 9 19 13 13 13 30 30 31 13 13 13 33 33 34 14 14 20 15 15 20 18 18 19 1 1 3 2 2 2 40 40 41 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 7 27 27 21 36 36 9 11 11 8 10 10 7 23 23 14 15 15 7 12 12 12 24 24 11 25 25 16 17 26 17 26 26 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 37 37 20 38 38 19 39 39 3 5 5 40 41 42 41 42 42 117.889 118.2521 117.3702 111.3809 113.4724 120.4396 115.6125 117.6811 120.181 118.3182 121.4934 122.4038 118.2594 119.2808 121.5668 119.4398 118.9915 121.0931 120.7654 118.1412 115.2467 125.0567 119.6961 120.8051 120.2775 118.8972 120.3288 120.2819 119.3813 105.5301 108.9162 107.2437 113.6504 110.4492 110.7161 120.9116 119.6445 119.4356 120.922 119.7702 119.2968 110.6903 109.3221 110.8875 108.4247 108.9615 108.4915 110.3528 109.4166 111.1441 108.5405 108.9444 108.3805 120.3352 119.5997 120.0626 120.325 119.5635 120.1095 119.3647 120.3057 120.3296 125.6127 110.279 124.0827 110.9104 105.6615 110.9294 109.694 109.9213 109.6359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 21 21 21 13 13 22 22 10 10 10 7 7 27 27 5 5 27 27 4 4 36 36 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 8 8 6 6 15 15 6 6 14 14 2 2 7 7 6 6 24 24 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 26 9 9 28 28 9 9 29 29 14 14 37 37 15 15 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 21 21 10 10 22 22 22 5 5 5 5 7 7 7 7 21 21 21 21 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 17 26 3 5 7 12 40 41 42 21 36 21 36 8 10 8 10 1 3 1 3 7 23 7 23 14 15 14 15 12 24 12 24 6 23 6 23 2 12 2 12 18 28 18 28 19 29 19 29 11 25 11 25 10 25 10 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 158.2303 -79.4016 40.4595 -4.7876 176.9987 177.734 -2.0189 -60.2402 -179.0422 62.2151 59.4272 -92.1229 -73.7572 134.6927 23.1693 -159.573 155.4187 -27.3235 -165.4376 16.3158 -14.4566 167.2967 178.2629 -2.254 -0.7635 178.7196 144.4534 -35.7788 -36.5518 143.216 0.3497 178.6925 -178.6633 -0.3205 177.9423 -1.543 0.7116 -178.7738 2.6483 -177.5845 179.9939 -0.2389 179.667 -1.3891 -0.1068 178.8371 -179.8204 -1.0362 -0.0458 178.7383 179.5813 0.6161 -0.1615 -179.1267 0.1028 179.0773 -178.2625 0.712 61.7929 -178.8377 -59.2642 -57.4832 61.8862 -178.5403 177.3863 -63.2444 56.3292 -60.0545 -179.4184 60.9252 57.2719 -62.092 178.2515 -177.7404 62.8957 -56.7608 0.1818 179.6149 -178.7643 0.6689 0.1247 179.6065 -178.6651 0.8166 -0.1013 179.9005 -179.5319 0.47 -0.0504 179.9477 -179.5293 0.4689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00241 0.00316 0.00376 0.00423 0.00504 0.00598 0.00712 0.01216 0.01385 0.01426 0.01585 0.01673 0.01688 0.01752 0.01817 0.01945 0.02040 0.02096 0.02213 0.02299 0.02330 0.02378 0.02434 0.02512 0.02624 0.02673 0.02844 0.02917 0.02968 0.03672 0.04271 0.04321 0.04408 0.04527 0.05143 0.05894 0.06858 0.08454 0.08489 0.09993 0.10719 0.11406 0.11585 0.11954 0.12099 0.12156 0.12164 0.12333 0.12457 0.12545 0.12571 0.12747 0.12897 0.13143 0.13610 0.14560 0.14714 0.17829 0.18282 0.18405 0.18476 0.18627 0.18917 0.19204 0.19279 0.19343 0.19476 0.19616 0.21420 0.21850 0.22048 0.22507 0.22993 0.24612 0.27467 0.28282 0.29160 0.29733 0.29972 0.31044 0.32432 0.32501 0.32952 0.33121 0.33374 0.33505 0.33605 0.33740 0.34038 0.34184 0.34233 0.34419 0.34728 0.35394 0.35448 0.35607 0.35705 0.35773 0.35981 0.36178 0.36219 0.36702 0.38381 0.40589 0.40961 0.41296 0.42648 0.44743 0.45176 0.45384 0.45602 0.45803 0.46006 0.46245 0.48328 0.49023 0.49847 0.52965 0.59903 0.77630 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00044384 0.00000027 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.78764 2.53535 2.59404 2.71148 2.30924 2.63334 2.67397 1.91416 2.59321 1.91206 2.65455 2.80563 2.64112 2.62626 2.66605 2.04582 2.65409 2.65540 2.62896 2.64021 2.04702 2.04391 2.86399 2.87198 2.06160 2.63369 2.04856 2.63310 2.04824 2.06634 2.06473 2.06412 2.06607 2.06556 2.06212 2.63743 2.04942 2.63727 2.04953 2.04872 2.06665 2.05720 2.06662 2.05755 2.06389 2.04850 1.94396 1.98047 2.10207 2.01782 2.05392 2.09755 2.06504 2.12046 2.13635 2.06402 2.08184 2.12174 2.08462 2.07679 2.11347 2.10775 2.06195 2.01143 2.18265 2.08909 2.10845 2.09924 2.07515 2.10013 2.09932 2.08360 1.84185 1.90095 1.87176 1.98357 1.92770 1.93236 2.11031 2.08819 2.08454 2.11049 2.09038 2.08212 1.93191 1.90803 1.93535 1.89237 1.90174 1.89353 1.92602 1.90968 1.93983 1.89439 1.90144 1.89160 2.10025 2.08741 2.09549 2.10007 2.08678 2.09631 2.08331 2.09973 2.10015 2.19236 1.92473 2.16565 1.93575 1.84414 1.93608 1.91452 1.91849 1.91351 2.76164 -1.38582 0.70615 -0.08356 3.08921 3.10204 -0.03524 -1.05139 -3.12488 1.08586 1.03720 -1.60785 -1.28731 2.35083 0.40438 -2.78507 2.71257 -0.47689 -2.88743 0.28476 -0.25232 2.91988 3.11127 -0.03934 -0.01333 3.11924 2.52119 -0.62446 -0.63795 2.49959 0.00610 3.11877 -3.11826 -0.00559 3.10568 -0.02693 0.01242 -3.12019 0.04622 -3.09943 3.14149 -0.00417 3.13578 -0.02425 -0.00186 3.12130 -3.13846 -0.01808 -0.00080 3.11957 3.13428 0.01075 -0.00282 -3.12635 0.00179 3.12549 -3.11127 0.01243 1.07849 -3.12131 -1.03435 -1.00327 1.08012 -3.11612 3.09597 -1.10382 0.98313 -1.04815 -3.13144 1.06334 0.99958 -1.08371 3.11108 -3.10216 1.09774 -0.99066 0.00317 3.13487 -3.12003 0.01167 0.00218 3.13472 -3.11829 0.01425 -0.00177 3.13986 -3.13342 0.00820 -0.00088 3.14068 -3.13338 0.00818 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.2589734 0.2416519 0.1326173 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= 604 RedAO= T EigKep= 1.12D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 7.34D-07 NBFU= 601 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= 625 625 625 625 625 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.355982570456 -995.355982570 1 9.911175391214e+02 -5.861946766631e+03 2.105057066373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548951434 LenY= 7548558932 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13007 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 3.45D+02 1.12D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 4.06D+01 9.77D-01. 126 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 3.53D-01 6.49D-02. 126 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 1.44D-03 3.82D-03. 126 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 2.97D-06 1.93D-04. 112 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 5.56D-09 1.04D-05. 43 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 8.77D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 1.28D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 788 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.880 14.555 430.456 15.813 -7.481 242.444 365.763 15.848 429.296 20.463 -7.343 256.645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29275.900S 2024-08-23T23:09:19.000 -19.17086 -19.16184 -19.11651 -14.37325 -14.36381 -10.33552 -10.23824 -10.23416 -10.21895 -10.21535 -10.18818 -10.18448 -10.17568 -10.17495 -10.17478 -10.17398 -10.17381 -10.17342 -10.17330 -10.17166 -10.15797 -10.15668 -1.12249 -1.07221 -1.03593 -1.00842 -0.87956 -0.86151 -0.83573 -0.79249 -0.77668 -0.75051 -0.74138 -0.73615 -0.69377 -0.69272 -0.65293 -0.62259 -0.61628 -0.59666 -0.59100 -0.58655 -0.55598 -0.54902 -0.53497 -0.52013 -0.50566 -0.48976 -0.47788 -0.47207 -0.46870 -0.46074 -0.45318 -0.44867 -0.44478 -0.43723 -0.42360 -0.42073 -0.41961 -0.40050 -0.39750 -0.39178 -0.38773 -0.37822 -0.37540 -0.37018 -0.36157 -0.34655 -0.34491 -0.34165 -0.33700 -0.33016 -0.32470 -0.31478 -0.30706 -0.28605 -0.26935 -0.25996 -0.23830 -0.20994 -0.03618 -0.01872 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0.44380 0.45440 0.46520 0.46872 0.47282 0.48601 0.49837 0.49902 0.51351 0.52404 0.52914 0.52932 0.53401 0.53928 0.54647 0.54898 0.55262 0.56188 0.56612 0.57375 0.57698 0.58093 0.59134 0.59330 0.59736 0.59980 0.60519 0.61503 0.61798 0.62628 0.63366 0.63643 0.63860 0.64348 0.65068 0.65440 0.65684 0.66440 0.66795 0.67166 0.67948 0.68221 0.68739 0.69020 0.69276 0.69609 0.70076 0.70537 0.70741 0.71371 0.71756 0.72807 0.72896 0.73738 0.73809 0.74590 0.75668 0.76064 0.76213 0.76732 0.77968 0.79028 0.79086 0.79773 0.80598 0.81382 0.82195 0.83073 0.83521 0.84452 0.85068 0.85367 0.86145 0.87102 0.87848 0.88975 0.89142 0.90210 0.90803 0.91303 0.92391 0.93136 0.93857 0.94165 0.94489 0.95380 0.96205 0.97079 0.97843 0.99288 0.99980 1.01023 1.01491 1.02598 1.03339 1.03740 1.04924 1.05140 1.05459 1.07170 1.07337 1.07700 1.09019 1.09797 1.10744 1.11214 1.11651 1.12864 1.13468 1.14564 1.15931 1.16697 1.17195 1.17865 1.19759 1.20293 1.22792 1.24265 1.26132 1.28097 1.29615 1.30454 1.31870 1.33156 1.33668 1.35780 1.36775 1.36991 1.38131 1.41793 1.43254 1.44697 1.45253 1.46688 1.47418 1.47601 1.48007 1.48311 1.49515 1.50033 1.50083 1.51736 1.52114 1.53044 1.53898 1.54173 1.55017 1.55992 1.56514 1.56943 1.57931 1.58008 1.58287 1.59243 1.59595 1.60372 1.61566 1.62134 1.62546 1.63729 1.65239 1.65899 1.66549 1.66708 1.66979 1.67479 1.68150 1.69354 1.70532 1.71600 1.72191 1.72875 1.74548 1.74922 1.75887 1.76522 1.77096 1.78461 1.78760 1.79577 1.80526 1.81113 1.81825 1.82587 1.83875 1.85084 1.85822 1.86531 1.87514 1.89112 1.89419 1.89959 1.91788 1.92674 1.92997 1.94160 1.94758 1.95349 1.96214 1.96602 1.97689 1.98153 1.98994 1.99329 2.01353 2.02296 2.03074 2.04593 2.06066 2.06713 2.06922 2.08217 2.08591 2.09221 2.09992 2.11154 2.11815 2.12983 2.13775 2.15116 2.16693 2.19383 2.21018 2.22362 2.23257 2.25722 2.27772 2.29440 2.31439 2.33187 2.34186 2.35144 2.37409 2.37844 2.38254 2.40272 2.40920 2.41786 2.43130 2.45184 2.45734 2.46657 2.47485 2.48539 2.49955 2.51086 2.51813 2.53271 2.54633 2.55448 2.56031 2.56282 2.58562 2.59847 2.60203 2.61823 2.63226 2.64040 2.64651 2.66171 2.67349 2.67653 2.68426 2.69382 2.70299 2.70613 2.71138 2.71988 2.72450 2.73504 2.74055 2.75270 2.75993 2.77040 2.78245 2.78903 2.80318 2.80999 2.81682 2.81784 2.82294 2.82496 2.83872 2.84435 2.85788 2.86477 2.87787 2.88784 2.90230 2.91803 2.92867 2.93082 2.94030 2.94241 2.95664 2.97006 2.98004 2.99733 3.01303 3.02059 3.04107 3.04160 3.05632 3.08132 3.09018 3.10061 3.12248 3.13387 3.14046 3.16037 3.19496 3.20815 3.23246 3.23608 3.23880 3.25546 3.33148 3.34931 3.36493 3.37335 3.38575 3.40238 3.41881 3.42075 3.45899 3.49743 3.52729 3.53278 3.56548 3.60648 3.61824 3.65245 3.66009 3.78937 3.79333 3.80003 3.80894 3.82898 3.84596 3.85408 3.85815 3.89888 3.94783 3.99973 4.01034 4.03510 4.04494 4.10291 4.11068 4.11950 4.16360 4.17018 4.18255 4.19471 4.24267 4.31541 4.32181 4.50312 4.82925 4.83801 4.86902 4.90742 5.03367 5.07745 5.11453 5.21893 5.27785 5.39748 5.44172 5.73951 5.78691 5.89082 23.57299 23.71219 23.80684 23.84661 23.92775 23.93735 23.95008 23.96620 23.97317 23.97699 23.99594 24.04353 24.07577 24.09907 24.09969 24.17720 24.19628 35.54917 35.59697 49.91779 49.97044 50.02244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.047090 -0.259777 -0.394951 -0.176792 -0.274135 1.098523 -0.305150 -0.465870 1.563435 -0.566400 -0.861100 0.294068 -0.101152 -0.334502 -0.742954 -0.495764 -0.420336 -0.239457 -0.469541 -0.390218 0.098520 -0.229337 0.172888 0.158392 0.170792 0.191214 0.316249 0.161445 0.185363 0.163230 0.171051 0.160954 0.166361 0.166449 0.168009 0.336862 0.163465 0.165792 0.163558 0.177610 0.182314 0.177982 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.047090 -0.259777 -0.394951 0.139457 0.062728 1.098523 -0.305150 -0.292982 1.563435 -0.566400 -0.702708 0.464860 0.090062 -0.173057 -0.557591 -0.000530 0.080484 -0.075992 -0.303748 -0.226661 0.098520 0.308569 -0.00000 -3.54293164e-02 -2.49938752e-01 2.77249076e-01 3.53879784e+02 1.45546533e+01 4.30455709e+02 1.58131009e+01 -7.48131167e+00 2.42444468e+02 -5.9365 -3.6147 -0.0004 0.0005 0.0008 6.5958 25.2128 33.9258 46.1525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0839 33.9061 46.1457 52.7167 65.7544 70.9558 94.5871 101.4522 105.7485 146.8271 153.7901 194.4558 228.3751 232.9423 251.2075 270.4304 273.9325 278.8081 302.9955 322.7835 368.2060 381.9906 412.9927 417.3354 428.3883 452.9548 475.5815 480.9159 508.7227 518.2696 531.4725 587.0872 611.1637 631.6111 651.9634 668.6347 710.4539 712.6544 746.0886 762.7771 776.2250 784.3003 801.6824 823.8024 849.3565 862.1180 894.8555 916.8953 921.4375 939.7283 947.6205 948.3984 958.4922 998.1390 1011.0967 1011.3569 1023.6239 1028.9857 1045.8112 1083.0633 1104.2584 1115.8281 1139.1734 1161.1750 1171.7752 1177.0631 1189.0880 1190.5270 1203.3805 1207.2294 1222.4122 1247.2361 1277.8814 1303.9809 1307.4289 1335.2897 1342.7620 1361.4532 1364.6368 1374.9701 1403.1323 1412.3496 1434.5887 1466.4009 1468.0092 1468.6985 1475.6442 1476.1761 1480.6007 1484.4654 1489.4598 1491.3336 1512.9081 1521.0516 1548.8990 1604.3076 1623.0327 1634.3815 1641.7294 1681.5270 3025.2857 3032.2658 3036.1428 3081.6480 3095.1361 3101.0289 3110.0368 3111.6427 3116.3957 3144.8039 3164.4460 3170.7003 3180.1853 3185.1517 3187.5544 3192.0225 3195.2402 3212.3129 3559.0142 3587.2464 4.1208 3.9221 3.8973 3.9631 3.7223 4.2704 4.2908 5.3223 5.1557 4.1373 4.0714 3.4926 1.0274 3.8580 1.8555 2.4270 1.2799 3.0329 3.5501 3.4775 3.8363 3.6230 3.6516 2.9173 4.7699 2.4872 2.3491 1.5142 3.5036 4.2995 4.1243 2.5155 5.6328 6.0626 3.6241 2.9137 4.6786 1.7876 3.7575 5.7231 1.9203 6.6838 4.6110 1.5635 3.4236 1.2492 1.4721 3.0941 3.8726 1.4508 1.3879 1.3417 1.2873 1.3827 4.0536 1.4400 7.5830 7.3067 2.5553 2.2518 1.6267 1.8326 3.2623 2.0298 1.2710 1.1012 2.7649 1.5858 2.1154 1.1750 1.6168 3.2454 2.3799 2.9808 3.1873 1.7831 3.9748 1.7145 1.3300 1.2084 1.3589 1.2685 2.8022 1.3240 1.0818 1.0645 1.0608 1.8648 1.0427 1.3278 1.0930 1.1465 1.7699 1.7550 2.1875 5.0597 6.2022 5.4296 5.6822 9.5214 1.0320 1.0351 1.0360 1.0886 1.1080 1.1031 1.1024 1.1006 1.1022 1.1034 1.0862 1.0884 1.0920 1.0907 1.0924 1.0942 1.0934 1.0926 1.0773 1.0787 0.0015 0.0027 0.0049 0.0065 0.0095 0.0127 0.0226 0.0323 0.0340 0.0526 0.0567 0.0778 0.0316 0.1233 0.0690 0.1046 0.0566 0.1389 0.1920 0.2135 0.3064 0.3115 0.3670 0.2994 0.5157 0.3007 0.3130 0.2063 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0.000001788 0.000001382 -0.000005671 -0.000003949 0.000002460 -0.000002321 -0.000004831 0.000001927 -0.000003880 -0.000004972 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; 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 Bifenazate CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 952 626 80 80 1770.4433640901 42 42 42 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 -0.0415137897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.929591 0.000000 2.280934 4.363978 0.000000 3.524518 2.666873 2.787157 0.000000 2.226963 4.008634 2.292562 1.393502 0.000000 5.133228 4.184942 4.418953 3.745887 4.237615 0.000000 4.110252 2.350899 3.093374 1.415005 2.399401 2.438987 0.000000 3.953461 3.630713 3.387375 2.457909 2.842637 1.404729 1.389760 0.000000 5.565337 5.668496 5.253822 4.962406 5.157693 1.484674 3.791300 2.504892 0.000000 5.399638 1.372705 3.976747 2.425489 3.657315 2.815382 1.410814 2.416555 4.299775 0.000000 6.194125 3.708244 5.057915 4.209601 5.034774 1.397623 2.795674 2.406086 2.515071 2.418751 0.000000 6.307428 2.452249 4.874952 3.700838 4.805828 2.430091 2.422900 2.779733 3.798031 1.391187 1.397137 0.000000 1.475154 6.950921 2.762378 4.789038 3.604903 5.830711 5.178375 4.870843 6.045969 6.368413 6.892151 7.126269 0.000000 6.931359 6.540267 6.637672 6.136364 6.443648 2.516059 4.902299 3.715076 1.404485 5.181361 3.034499 4.405228 7.405311 0.000000 4.945388 6.465040 5.005167 5.290235 5.115631 2.512585 4.358733 3.003256 1.405175 5.147128 3.713342 4.880950 5.176477 2.410129 0.000000 2.381214 8.243472 4.157185 5.895346 4.571636 7.115265 6.446460 6.116017 7.207278 7.709370 8.259135 8.521227 1.515557 8.512486 6.224691 0.000000 2.437091 7.168640 3.241595 5.225470 4.241917 5.196961 5.208452 4.553661 5.108623 6.340047 6.317224 6.817514 1.519784 6.397972 4.051850 2.540597 0.000000 7.640771 7.906856 7.590906 7.322866 7.460189 3.797673 6.161538 4.884986 2.434350 6.540832 4.396999 5.781369 7.950829 1.393690 2.783528 8.926265 6.786322 0.000000 5.898375 7.844552 6.214519 6.629248 6.347764 3.795289 5.738075 4.367664 2.434803 6.513589 4.890462 6.151703 5.930991 2.783943 1.393376 6.779564 4.641683 2.409520 0.000000 7.199856 8.487354 7.416651 7.542086 7.425866 4.304755 6.520260 5.155761 2.820092 7.119524 5.174161 6.538235 7.311581 2.419724 2.419255 8.154444 6.034691 1.395668 1.395583 0.000000 1.341648 4.632777 1.221998 2.400539 1.372269 4.403020 2.995001 3.159937 5.150510 4.183377 5.263019 5.175599 2.414047 6.533265 4.835201 3.612089 3.095516 7.442142 6.006598 7.223582 0.000000 7.298207 1.434855 5.562762 4.100284 5.432777 5.082562 3.672973 4.824541 6.542807 2.409936 4.250237 2.854035 8.237721 7.236868 7.473099 9.572846 8.394330 8.621281 8.820522 9.337583 5.979956 0.000000 3.231669 4.485624 3.306859 2.684361 2.528682 2.154119 2.135864 1.082603 2.705109 3.394753 3.388391 3.862208 4.178720 3.978308 2.738589 5.288177 3.874255 4.936132 4.003942 4.953766 2.766807 5.772012 0.000000 7.134042 4.587527 5.989843 5.292411 6.095731 2.157170 3.878536 3.395616 2.739389 3.390933 1.083235 2.141982 7.725277 2.794089 4.008654 9.096416 7.002701 4.062389 4.977018 5.006208 6.254758 4.888043 4.294761 0.000000 7.304889 2.731662 5.719328 4.573089 5.759059 3.402944 3.407226 3.861218 4.659188 2.150053 2.145834 1.081588 8.089996 5.068213 5.802990 9.510767 7.783980 6.419762 7.014644 7.286109 6.124696 2.548922 4.943737 2.451283 0.000000 2.078553 6.823324 2.471160 4.913217 3.862914 6.194360 5.344399 5.246379 6.562986 6.386046 7.095564 7.181373 1.090952 7.947265 5.795753 2.154626 2.161695 8.575395 6.631559 8.002121 2.549057 8.024810 4.738621 7.929649 8.065948 0.000000 4.000427 2.289094 2.874758 1.012931 1.999266 4.462656 2.042072 3.285248 5.765775 2.557009 4.698538 3.931663 5.173299 6.932172 6.121991 6.289873 5.750423 8.159958 7.483430 8.407493 2.776149 3.640048 3.622903 5.758302 4.639100 5.094005 0.000000 7.581334 6.309492 7.108357 6.283502 6.801624 2.727474 4.984977 3.999810 2.157285 5.009201 2.786619 4.067042 8.173049 1.084049 3.396329 9.330406 7.265016 2.145346 3.867820 3.397094 7.039595 6.844415 4.469062 2.342838 4.568163 8.659094 7.019544 0.000000 3.939598 6.171759 4.075520 4.729666 4.363199 2.723534 3.992852 2.745222 2.159113 4.947616 3.986499 4.937690 4.101064 3.396877 1.083883 5.198424 3.005842 3.867190 2.143440 3.395560 3.898634 7.281043 2.287061 4.487293 5.918900 4.713911 5.524038 4.299511 0.000000 2.639631 8.542042 4.719251 6.068092 4.719989 7.056132 6.570297 6.087499 7.004329 7.909319 8.300022 8.674810 2.159538 8.234918 5.970533 1.093460 2.785928 8.551175 6.399290 7.729525 3.973370 9.916764 5.141040 9.117662 9.709055 3.064756 6.603969 9.082994 5.029055 0.000000 3.343000 9.065255 4.820457 6.833892 5.555258 7.801422 7.297818 6.912408 7.789343 8.508796 8.928330 9.244998 2.141615 9.068172 6.705027 1.092608 2.798620 9.381816 7.123850 8.505157 4.479023 10.348716 6.116581 9.702478 10.210215 2.501728 7.190057 9.939220 5.688187 1.773316 0.000000 2.620829 8.304606 4.352265 5.925011 4.578115 7.688155 6.690971 6.562851 7.937763 7.936322 8.774133 8.884645 2.161119 9.269768 7.065339 1.092287 3.484746 9.776032 7.717400 9.081017 3.756109 9.635523 5.775292 9.677779 9.852263 2.481150 6.203516 10.023853 6.032620 1.779024 1.773110 0.000000 2.688152 7.492999 3.922091 5.408304 4.395024 5.080201 5.339881 4.486483 4.776847 6.559200 6.336699 6.980087 2.158913 5.983836 3.601873 2.780181 1.093319 6.244020 4.019666 5.404517 3.501068 8.766076 3.642867 6.993880 7.996800 3.067235 6.083515 6.906930 2.649960 2.578094 3.140733 3.776388 0.000000 3.385733 8.069077 4.032261 6.247608 5.279666 6.045057 6.196744 5.533484 5.836468 7.251366 7.110724 7.651855 2.146851 7.054971 4.687585 2.802855 1.093045 7.307908 5.061561 6.432742 4.061776 9.234396 4.907238 7.708561 8.572158 2.508797 6.708650 7.968508 3.720310 3.150643 2.617443 3.799411 1.774847 0.000000 2.706057 6.392828 2.731909 4.739405 4.002850 4.360459 4.503364 3.843219 4.373026 5.508426 5.380012 5.881574 2.167249 5.691514 3.464610 3.484970 1.091229 6.202463 4.253328 5.602073 2.869231 7.545329 3.369174 6.037586 6.811513 2.495081 5.241136 6.502250 2.418735 3.780542 3.796479 4.310920 1.777859 1.771368 0.000000 2.350848 4.702455 3.159544 2.045637 1.011817 4.491072 2.941755 3.110508 5.238366 4.270929 5.432743 5.345719 3.816386 6.456690 5.133369 4.532542 4.431886 7.385507 6.260470 7.306941 2.048642 6.136000 2.539964 6.471520 6.338248 4.303336 2.788081 6.846882 4.444035 4.457372 5.582205 4.536504 4.351945 5.499429 4.362613 0.000000 8.704116 8.642374 8.629944 8.229471 8.441944 4.662259 7.034071 5.812833 3.411867 7.297009 5.063751 6.426019 9.033174 2.147477 3.867994 9.991051 7.862160 1.084504 3.394869 2.154184 8.485725 9.252994 5.923182 4.563881 6.947986 9.659071 9.057065 2.462143 4.951688 9.587202 10.440928 10.841492 7.302848 8.359833 7.279561 8.345546 0.000000 5.808711 8.539932 6.370378 7.106826 6.627945 4.658330 6.364626 5.027124 3.412165 7.252757 5.812444 7.010131 5.623193 3.868467 2.146859 6.304767 4.255699 3.395252 1.084566 2.154657 6.132452 9.580082 4.501304 5.960202 7.904015 6.370566 7.948918 4.952374 2.458905 5.883993 6.525993 7.306504 3.556214 4.508001 4.078268 6.508012 4.295580 0.000000 8.005955 9.571217 8.353306 8.574252 8.387524 5.388889 7.587159 6.214658 3.904226 8.203594 6.234128 7.607179 8.012208 3.402845 3.402559 8.736499 6.679932 2.156452 2.156630 1.084134 8.141095 10.415601 5.949308 6.003637 8.329610 8.736695 9.450604 4.291685 4.290055 8.251704 9.003353 9.704786 5.991818 6.959183 6.350801 8.222055 2.486028 2.487133 0.000000 7.497404 2.091633 5.558694 4.613609 5.852863 5.117352 4.021439 5.033755 6.517165 2.721183 4.167372 2.840101 8.271240 7.201009 7.417092 9.678426 8.318431 8.552539 8.735663 9.247839 6.170537 1.093623 6.020990 4.672649 2.355890 7.977225 4.161661 6.836976 7.229238 10.088354 10.366468 9.808180 8.770778 9.068548 7.395680 6.640507 9.182674 9.481451 10.310418 0.000000 7.684353 2.021694 5.955182 4.483734 5.775438 6.052123 4.371199 5.638419 7.528340 3.279133 5.305838 3.915300 8.651589 8.273327 8.396038 9.925240 8.973098 9.658440 9.763697 10.338824 6.363589 1.088621 6.506611 5.973485 3.631724 8.364353 3.828115 7.897739 8.124596 10.322823 10.714145 9.873234 9.396309 9.810419 8.183708 6.491907 10.307418 10.481206 11.420518 1.784244 0.000000 7.952526 2.091854 6.366700 4.627614 6.007784 5.147396 4.052802 5.067394 6.558646 2.735141 4.182705 2.841675 8.953489 7.063690 7.636009 10.277424 9.020729 8.451987 8.935645 9.303602 6.674735 1.093607 6.054373 4.691362 2.339778 8.837383 4.333819 6.525388 7.588438 10.531327 11.085138 10.379873 9.289161 9.893968 8.160897 6.591691 8.979490 9.777499 10.369525 1.790812 1.783593 0.000000 C17H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2484,-.5623,.5165;-.473,4.0227,-.0206;2.3827,.8793,-1.0246;1.0946,2.1693,1.0837;2.0843,1.1986,1.2259;-1.8252,.0628,.0497;-.142,1.7613,.53;-.5752,.4413,.567;-2.241,-1.3623,.0704;-.9827,2.7481,-.0266;-2.6445,1.0546,-.4965;-2.227,2.3874,-.5335;3.774,-1.4559,-.5329;-3.581,-1.7237,.2855;-1.3019,-2.388,-.1303;4.9156,-2.2142,.1141;2.6495,-2.3513,-1.0263;-3.9684,-3.0625,.2973;-1.6892,-3.7264,-.1152;-3.0246,-4.0712,.0981;2.5535,.5184,.1303;-1.2536,5.0691,-.6161;.0652,-.3088,1.0133;-3.6057,.7952,-.9234;-2.8732,3.1339,-.9751;4.1459,-.8231,-1.3401;1.4642,3.015,.6663;-4.3226,-.953,.4618;-.2642,-2.1383,-.3191;4.554,-2.8144,.9536;5.3667,-2.885,-.621;5.6847,-1.5274,.4743;2.2545,-2.9538,-.2039;3.0327,-3.0244,-1.7975;1.8373,-1.7626,-1.4561;2.1057,.7234,2.1189;-5.0079,-3.3178,.4717;-.947,-4.5001,-.279;-3.3262,-5.1124,.109;-1.4368,4.8652,-1.6748;-.6577,5.9744,-.5146;-2.2046,5.1943,-.0907; 0.2589734 0.2416519 0.1326173 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= 604 RedAO= T EigKep= 1.12D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 7.34D-07 NBFU= 601 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= 625 625 625 625 625 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.355982570474 -995.355982570454 0.000000000020 -995.355982570 2 9.911175392239e+02 -5.861946767098e+03 2.105057066738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548951434 LenY= 7548558932 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. PT445.500S 2024-08-23T23:10:16.000 -19.17086 -19.16184 -19.11651 -14.37325 -14.36381 -10.33552 -10.23824 -10.23416 -10.21895 -10.21535 -10.18818 -10.18448 -10.17568 -10.17495 -10.17478 -10.17398 -10.17381 -10.17342 -10.17330 -10.17166 -10.15797 -10.15668 -1.12249 -1.07221 -1.03593 -1.00842 -0.87956 -0.86151 -0.83573 -0.79249 -0.77668 -0.75051 -0.74138 -0.73615 -0.69377 -0.69272 -0.65293 -0.62259 -0.61628 -0.59666 -0.59100 -0.58655 -0.55598 -0.54902 -0.53497 -0.52013 -0.50566 -0.48976 -0.47788 -0.47207 -0.46870 -0.46074 -0.45318 -0.44867 -0.44478 -0.43723 -0.42360 -0.42073 -0.41961 -0.40050 -0.39750 -0.39178 -0.38773 -0.37822 -0.37540 -0.37018 -0.36157 -0.34655 -0.34491 -0.34165 -0.33700 -0.33016 -0.32470 -0.31478 -0.30706 -0.28605 -0.26935 -0.25996 -0.23830 -0.20994 -0.03618 -0.01872 -0.01184 0.00454 0.01252 0.01575 0.01750 0.02133 0.02584 0.02864 0.03023 0.03531 0.04007 0.04643 0.04837 0.04982 0.05371 0.05736 0.06257 0.06436 0.07162 0.07483 0.07598 0.07669 0.08352 0.08506 0.08857 0.09493 0.09945 0.10378 0.10918 0.11042 0.11543 0.11633 0.12085 0.12426 0.12801 0.12916 0.13154 0.13420 0.13538 0.14129 0.14662 0.14807 0.14984 0.15390 0.15591 0.16501 0.16544 0.16817 0.17026 0.17234 0.17445 0.17945 0.18288 0.18550 0.19001 0.19265 0.19495 0.19816 0.20201 0.20357 0.20530 0.20869 0.21253 0.21511 0.21711 0.21851 0.22117 0.22339 0.22552 0.22947 0.23372 0.23564 0.23749 0.23995 0.24117 0.24316 0.24603 0.24902 0.25227 0.25508 0.26099 0.26237 0.26581 0.26697 0.26957 0.27390 0.27539 0.27661 0.27976 0.28011 0.28273 0.28768 0.28923 0.29339 0.29794 0.29833 0.30189 0.30794 0.31089 0.31469 0.31649 0.31824 0.32572 0.32784 0.32872 0.33447 0.33770 0.34510 0.35122 0.35456 0.36060 0.36374 0.37011 0.37329 0.38141 0.39159 0.39570 0.39813 0.40222 0.41021 0.41146 0.41653 0.41897 0.42535 0.43042 0.44380 0.45440 0.46520 0.46872 0.47282 0.48601 0.49837 0.49902 0.51351 0.52404 0.52914 0.52932 0.53401 0.53928 0.54647 0.54898 0.55262 0.56188 0.56612 0.57375 0.57698 0.58093 0.59134 0.59330 0.59736 0.59980 0.60519 0.61503 0.61798 0.62628 0.63366 0.63643 0.63860 0.64348 0.65068 0.65440 0.65684 0.66440 0.66795 0.67166 0.67948 0.68221 0.68739 0.69020 0.69276 0.69609 0.70076 0.70537 0.70741 0.71371 0.71756 0.72807 0.72896 0.73738 0.73809 0.74590 0.75668 0.76064 0.76213 0.76732 0.77968 0.79028 0.79086 0.79773 0.80598 0.81382 0.82195 0.83073 0.83521 0.84452 0.85068 0.85367 0.86145 0.87102 0.87848 0.88975 0.89142 0.90210 0.90803 0.91303 0.92391 0.93136 0.93857 0.94165 0.94489 0.95380 0.96205 0.97079 0.97843 0.99288 0.99980 1.01023 1.01491 1.02598 1.03339 1.03740 1.04924 1.05140 1.05459 1.07170 1.07337 1.07700 1.09019 1.09797 1.10744 1.11214 1.11651 1.12864 1.13468 1.14564 1.15931 1.16697 1.17195 1.17865 1.19759 1.20293 1.22792 1.24265 1.26132 1.28097 1.29615 1.30454 1.31870 1.33156 1.33668 1.35780 1.36775 1.36991 1.38131 1.41793 1.43254 1.44697 1.45253 1.46688 1.47418 1.47601 1.48007 1.48311 1.49515 1.50033 1.50083 1.51736 1.52114 1.53044 1.53898 1.54173 1.55017 1.55992 1.56514 1.56943 1.57931 1.58008 1.58287 1.59243 1.59595 1.60372 1.61566 1.62134 1.62546 1.63729 1.65239 1.65899 1.66549 1.66708 1.66979 1.67479 1.68150 1.69354 1.70532 1.71600 1.72191 1.72875 1.74548 1.74922 1.75887 1.76522 1.77096 1.78461 1.78760 1.79577 1.80526 1.81113 1.81825 1.82587 1.83875 1.85084 1.85822 1.86531 1.87514 1.89112 1.89419 1.89959 1.91788 1.92674 1.92997 1.94160 1.94758 1.95349 1.96214 1.96602 1.97689 1.98153 1.98994 1.99329 2.01353 2.02296 2.03074 2.04593 2.06066 2.06713 2.06922 2.08217 2.08591 2.09221 2.09992 2.11154 2.11815 2.12983 2.13775 2.15116 2.16693 2.19383 2.21018 2.22362 2.23257 2.25722 2.27772 2.29440 2.31439 2.33187 2.34186 2.35144 2.37409 2.37844 2.38254 2.40272 2.40920 2.41786 2.43130 2.45184 2.45734 2.46657 2.47485 2.48539 2.49955 2.51086 2.51813 2.53271 2.54633 2.55448 2.56031 2.56282 2.58562 2.59847 2.60203 2.61823 2.63226 2.64040 2.64651 2.66171 2.67349 2.67653 2.68426 2.69382 2.70299 2.70613 2.71138 2.71988 2.72450 2.73504 2.74055 2.75270 2.75993 2.77040 2.78245 2.78903 2.80318 2.80999 2.81682 2.81784 2.82294 2.82496 2.83872 2.84435 2.85788 2.86477 2.87787 2.88784 2.90230 2.91803 2.92867 2.93082 2.94030 2.94241 2.95664 2.97006 2.98004 2.99733 3.01303 3.02059 3.04107 3.04160 3.05632 3.08132 3.09018 3.10061 3.12248 3.13387 3.14046 3.16037 3.19496 3.20815 3.23246 3.23608 3.23880 3.25546 3.33148 3.34931 3.36493 3.37335 3.38575 3.40238 3.41881 3.42075 3.45899 3.49743 3.52729 3.53278 3.56548 3.60648 3.61824 3.65245 3.66009 3.78937 3.79333 3.80003 3.80894 3.82898 3.84596 3.85408 3.85815 3.89888 3.94783 3.99973 4.01034 4.03510 4.04494 4.10291 4.11068 4.11950 4.16360 4.17018 4.18255 4.19471 4.24267 4.31541 4.32181 4.50312 4.82925 4.83801 4.86902 4.90742 5.03367 5.07745 5.11453 5.21893 5.27785 5.39748 5.44172 5.73951 5.78691 5.89082 23.57299 23.71219 23.80684 23.84661 23.92775 23.93735 23.95008 23.96620 23.97317 23.97699 23.99594 24.04353 24.07577 24.09907 24.09969 24.17720 24.19628 35.54917 35.59697 49.91779 49.97044 50.02244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.047090 -0.259777 -0.394951 -0.176792 -0.274134 1.098523 -0.305150 -0.465870 1.563435 -0.566400 -0.861100 0.294069 -0.101152 -0.334502 -0.742954 -0.495764 -0.420336 -0.239457 -0.469541 -0.390219 0.098520 -0.229337 0.172888 0.158392 0.170792 0.191214 0.316249 0.161445 0.185363 0.163230 0.171051 0.160954 0.166361 0.166449 0.168009 0.336862 0.163465 0.165792 0.163558 0.177610 0.182314 0.177982 -0.00000 -0.0901 -0.6353 0.7047 0.9530 -113.1986 -104.2969 -136.2982 -16.3797 4.8387 -2.4350 4.7326 13.6344 -18.3670 -16.3797 4.8387 -2.4350 29.1517 90.6055 8.6349 -22.6083 -18.1207 -6.4656 24.3476 11.7395 -34.3157 28.6147 -4898.8680 -4199.8712 -453.8265 -103.1893 -52.3921 -159.2921 -121.6985 33.2273 -3.0526 -1528.6159 -1009.7758 -970.1703 4.7437 18.1411 -65.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Bifenazate CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.3559826 RMSD=7.764e-09 Dipole=-0.1845376,-0.0930315,0.3128614 Quadrupole=-5.6107013,15.7317926,-10.1210913,1.8545173,0.9023303,-10.9712065 PG=C01 [X(C17H20N2O3)] 0 2.1156143688 -2.4233460454 1.0398941942 0 2.3246556023 3.1802046274 -0.8879464312 0 2.376791063 -1.1833499884 -0.8566441347 0 2.3094173731 1.0848272147 0.7617124107 0 2.4175951981 -0.2247726969 1.2254955899 0 -1.2990115399 1.1900760127 -0.2382053564 0 1.0972719604 1.4538358578 0.1318112603 0 -0.0971605986 0.7823636176 0.3639482549 0 -2.55002167 0.4271561465 0.0009267393 0 1.1016293062 2.5808166089 -0.7168884607 0 -1.2750357633 2.3093649927 -1.0748451744 0 -0.0839984139 3.0002650825 -1.3116571599 0 1.8965961777 -3.6606850925 0.2671696734 0 -3.7905367708 1.0790674152 0.094261061 0 -2.5244832034 -0.9713308854 0.1354530722 0 2.2711833116 -4.7939987464 1.2010856214 0 0.4491161066 -3.7038488109 -0.1940054847 0 -4.9634420054 0.3584624815 0.3119628291 0 -3.6970469028 -1.690944331 0.3562395617 0 -4.9231030073 -1.030244579 0.445206871 0 2.2955862264 -1.2815981581 0.35868761 0 2.4125026574 4.3025320731 -1.7775940647 0 -0.0988831107 -0.0697062908 1.0317821541 0 -2.1791371093 2.6389087707 -1.5722385502 0 -0.0889549712 3.8545060247 -1.9750432958 0 2.5733885701 -3.631984104 -0.5879938423 0 3.134240458 1.3623309918 0.2433619523 0 -3.8361323228 2.159106066 0.0130200754 0 -1.5842731904 -1.5033707397 0.0474697879 0 1.6242970014 -4.7979818426 2.0826623448 0 2.1506045994 -5.7467301443 0.6799762908 0 3.310804623 -4.7049662002 1.5241214838 0 -0.2247633122 -3.6920630926 0.6668623697 0 0.2750506245 -4.6231611693 -0.759084525 0 0.2157588177 -2.854555648 -0.8382301291 0 2.1423776381 -0.3720725149 2.1879569378 0 -5.9090575162 0.8841706321 0.3867404674 0 -3.6526665526 -2.7705060214 0.4503708466 0 -5.8355842745 -1.5901590387 0.6161483552 0 2.1146296515 4.0211214775 -2.7915426431 0 3.4595199278 4.6005617789 -1.7722069259 0 1.7927309705 5.1311042004 -1.4235778556 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; 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 Bifenazate CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 952 626 80 80 1770.4433640901 42 42 42 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 -0.0415137897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.929591 0.000000 2.280934 4.363978 0.000000 3.524518 2.666873 2.787157 0.000000 2.226963 4.008634 2.292562 1.393502 0.000000 5.133228 4.184942 4.418953 3.745887 4.237615 0.000000 4.110252 2.350899 3.093374 1.415005 2.399401 2.438987 0.000000 3.953461 3.630713 3.387375 2.457909 2.842637 1.404729 1.389760 0.000000 5.565337 5.668496 5.253822 4.962406 5.157693 1.484674 3.791300 2.504892 0.000000 5.399638 1.372705 3.976747 2.425489 3.657315 2.815382 1.410814 2.416555 4.299775 0.000000 6.194125 3.708244 5.057915 4.209601 5.034774 1.397623 2.795674 2.406086 2.515071 2.418751 0.000000 6.307428 2.452249 4.874952 3.700838 4.805828 2.430091 2.422900 2.779733 3.798031 1.391187 1.397137 0.000000 1.475154 6.950921 2.762378 4.789038 3.604903 5.830711 5.178375 4.870843 6.045969 6.368413 6.892151 7.126269 0.000000 6.931359 6.540267 6.637672 6.136364 6.443648 2.516059 4.902299 3.715076 1.404485 5.181361 3.034499 4.405228 7.405311 0.000000 4.945388 6.465040 5.005167 5.290235 5.115631 2.512585 4.358733 3.003256 1.405175 5.147128 3.713342 4.880950 5.176477 2.410129 0.000000 2.381214 8.243472 4.157185 5.895346 4.571636 7.115265 6.446460 6.116017 7.207278 7.709370 8.259135 8.521227 1.515557 8.512486 6.224691 0.000000 2.437091 7.168640 3.241595 5.225470 4.241917 5.196961 5.208452 4.553661 5.108623 6.340047 6.317224 6.817514 1.519784 6.397972 4.051850 2.540597 0.000000 7.640771 7.906856 7.590906 7.322866 7.460189 3.797673 6.161538 4.884986 2.434350 6.540832 4.396999 5.781369 7.950829 1.393690 2.783528 8.926265 6.786322 0.000000 5.898375 7.844552 6.214519 6.629248 6.347764 3.795289 5.738075 4.367664 2.434803 6.513589 4.890462 6.151703 5.930991 2.783943 1.393376 6.779564 4.641683 2.409520 0.000000 7.199856 8.487354 7.416651 7.542086 7.425866 4.304755 6.520260 5.155761 2.820092 7.119524 5.174161 6.538235 7.311581 2.419724 2.419255 8.154444 6.034691 1.395668 1.395583 0.000000 1.341648 4.632777 1.221998 2.400539 1.372269 4.403020 2.995001 3.159937 5.150510 4.183377 5.263019 5.175599 2.414047 6.533265 4.835201 3.612089 3.095516 7.442142 6.006598 7.223582 0.000000 7.298207 1.434855 5.562762 4.100284 5.432777 5.082562 3.672973 4.824541 6.542807 2.409936 4.250237 2.854035 8.237721 7.236868 7.473099 9.572846 8.394330 8.621281 8.820522 9.337583 5.979956 0.000000 3.231669 4.485624 3.306859 2.684361 2.528682 2.154119 2.135864 1.082603 2.705109 3.394753 3.388391 3.862208 4.178720 3.978308 2.738589 5.288177 3.874255 4.936132 4.003942 4.953766 2.766807 5.772012 0.000000 7.134042 4.587527 5.989843 5.292411 6.095731 2.157170 3.878536 3.395616 2.739389 3.390933 1.083235 2.141982 7.725277 2.794089 4.008654 9.096416 7.002701 4.062389 4.977018 5.006208 6.254758 4.888043 4.294761 0.000000 7.304889 2.731662 5.719328 4.573089 5.759059 3.402944 3.407226 3.861218 4.659188 2.150053 2.145834 1.081588 8.089996 5.068213 5.802990 9.510767 7.783980 6.419762 7.014644 7.286109 6.124696 2.548922 4.943737 2.451283 0.000000 2.078553 6.823324 2.471160 4.913217 3.862914 6.194360 5.344399 5.246379 6.562986 6.386046 7.095564 7.181373 1.090952 7.947265 5.795753 2.154626 2.161695 8.575395 6.631559 8.002121 2.549057 8.024810 4.738621 7.929649 8.065948 0.000000 4.000427 2.289094 2.874758 1.012931 1.999266 4.462656 2.042072 3.285248 5.765775 2.557009 4.698538 3.931663 5.173299 6.932172 6.121991 6.289873 5.750423 8.159958 7.483430 8.407493 2.776149 3.640048 3.622903 5.758302 4.639100 5.094005 0.000000 7.581334 6.309492 7.108357 6.283502 6.801624 2.727474 4.984977 3.999810 2.157285 5.009201 2.786619 4.067042 8.173049 1.084049 3.396329 9.330406 7.265016 2.145346 3.867820 3.397094 7.039595 6.844415 4.469062 2.342838 4.568163 8.659094 7.019544 0.000000 3.939598 6.171759 4.075520 4.729666 4.363199 2.723534 3.992852 2.745222 2.159113 4.947616 3.986499 4.937690 4.101064 3.396877 1.083883 5.198424 3.005842 3.867190 2.143440 3.395560 3.898634 7.281043 2.287061 4.487293 5.918900 4.713911 5.524038 4.299511 0.000000 2.639631 8.542042 4.719251 6.068092 4.719989 7.056132 6.570297 6.087499 7.004329 7.909319 8.300022 8.674810 2.159538 8.234918 5.970533 1.093460 2.785928 8.551175 6.399290 7.729525 3.973370 9.916764 5.141040 9.117662 9.709055 3.064756 6.603969 9.082994 5.029055 0.000000 3.343000 9.065255 4.820457 6.833892 5.555258 7.801422 7.297818 6.912408 7.789343 8.508796 8.928330 9.244998 2.141615 9.068172 6.705027 1.092608 2.798620 9.381816 7.123850 8.505157 4.479023 10.348716 6.116581 9.702478 10.210215 2.501728 7.190057 9.939220 5.688187 1.773316 0.000000 2.620829 8.304606 4.352265 5.925011 4.578115 7.688155 6.690971 6.562851 7.937763 7.936322 8.774133 8.884645 2.161119 9.269768 7.065339 1.092287 3.484746 9.776032 7.717400 9.081017 3.756109 9.635523 5.775292 9.677779 9.852263 2.481150 6.203516 10.023853 6.032620 1.779024 1.773110 0.000000 2.688152 7.492999 3.922091 5.408304 4.395024 5.080201 5.339881 4.486483 4.776847 6.559200 6.336699 6.980087 2.158913 5.983836 3.601873 2.780181 1.093319 6.244020 4.019666 5.404517 3.501068 8.766076 3.642867 6.993880 7.996800 3.067235 6.083515 6.906930 2.649960 2.578094 3.140733 3.776388 0.000000 3.385733 8.069077 4.032261 6.247608 5.279666 6.045057 6.196744 5.533484 5.836468 7.251366 7.110724 7.651855 2.146851 7.054971 4.687585 2.802855 1.093045 7.307908 5.061561 6.432742 4.061776 9.234396 4.907238 7.708561 8.572158 2.508797 6.708650 7.968508 3.720310 3.150643 2.617443 3.799411 1.774847 0.000000 2.706057 6.392828 2.731909 4.739405 4.002850 4.360459 4.503364 3.843219 4.373026 5.508426 5.380012 5.881574 2.167249 5.691514 3.464610 3.484970 1.091229 6.202463 4.253328 5.602073 2.869231 7.545329 3.369174 6.037586 6.811513 2.495081 5.241136 6.502250 2.418735 3.780542 3.796479 4.310920 1.777859 1.771368 0.000000 2.350848 4.702455 3.159544 2.045637 1.011817 4.491072 2.941755 3.110508 5.238366 4.270929 5.432743 5.345719 3.816386 6.456690 5.133369 4.532542 4.431886 7.385507 6.260470 7.306941 2.048642 6.136000 2.539964 6.471520 6.338248 4.303336 2.788081 6.846882 4.444035 4.457372 5.582205 4.536504 4.351945 5.499429 4.362613 0.000000 8.704116 8.642374 8.629944 8.229471 8.441944 4.662259 7.034071 5.812833 3.411867 7.297009 5.063751 6.426019 9.033174 2.147477 3.867994 9.991051 7.862160 1.084504 3.394869 2.154184 8.485725 9.252994 5.923182 4.563881 6.947986 9.659071 9.057065 2.462143 4.951688 9.587202 10.440928 10.841492 7.302848 8.359833 7.279561 8.345546 0.000000 5.808711 8.539932 6.370378 7.106826 6.627945 4.658330 6.364626 5.027124 3.412165 7.252757 5.812444 7.010131 5.623193 3.868467 2.146859 6.304767 4.255699 3.395252 1.084566 2.154657 6.132452 9.580082 4.501304 5.960202 7.904015 6.370566 7.948918 4.952374 2.458905 5.883993 6.525993 7.306504 3.556214 4.508001 4.078268 6.508012 4.295580 0.000000 8.005955 9.571217 8.353306 8.574252 8.387524 5.388889 7.587159 6.214658 3.904226 8.203594 6.234128 7.607179 8.012208 3.402845 3.402559 8.736499 6.679932 2.156452 2.156630 1.084134 8.141095 10.415601 5.949308 6.003637 8.329610 8.736695 9.450604 4.291685 4.290055 8.251704 9.003353 9.704786 5.991818 6.959183 6.350801 8.222055 2.486028 2.487133 0.000000 7.497404 2.091633 5.558694 4.613609 5.852863 5.117352 4.021439 5.033755 6.517165 2.721183 4.167372 2.840101 8.271240 7.201009 7.417092 9.678426 8.318431 8.552539 8.735663 9.247839 6.170537 1.093623 6.020990 4.672649 2.355890 7.977225 4.161661 6.836976 7.229238 10.088354 10.366468 9.808180 8.770778 9.068548 7.395680 6.640507 9.182674 9.481451 10.310418 0.000000 7.684353 2.021694 5.955182 4.483734 5.775438 6.052123 4.371199 5.638419 7.528340 3.279133 5.305838 3.915300 8.651589 8.273327 8.396038 9.925240 8.973098 9.658440 9.763697 10.338824 6.363589 1.088621 6.506611 5.973485 3.631724 8.364353 3.828115 7.897739 8.124596 10.322823 10.714145 9.873234 9.396309 9.810419 8.183708 6.491907 10.307418 10.481206 11.420518 1.784244 0.000000 7.952526 2.091854 6.366700 4.627614 6.007784 5.147396 4.052802 5.067394 6.558646 2.735141 4.182705 2.841675 8.953489 7.063690 7.636009 10.277424 9.020729 8.451987 8.935645 9.303602 6.674735 1.093607 6.054373 4.691362 2.339778 8.837383 4.333819 6.525388 7.588438 10.531327 11.085138 10.379873 9.289161 9.893968 8.160897 6.591691 8.979490 9.777499 10.369525 1.790812 1.783593 0.000000 C17H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2484,-.5623,.5165;-.473,4.0227,-.0206;2.3827,.8793,-1.0246;1.0946,2.1693,1.0837;2.0843,1.1986,1.2259;-1.8252,.0628,.0497;-.142,1.7613,.53;-.5752,.4413,.567;-2.241,-1.3623,.0704;-.9827,2.7481,-.0266;-2.6445,1.0546,-.4965;-2.227,2.3874,-.5335;3.774,-1.4559,-.5329;-3.581,-1.7237,.2855;-1.3019,-2.388,-.1303;4.9156,-2.2142,.1141;2.6495,-2.3513,-1.0263;-3.9684,-3.0625,.2973;-1.6892,-3.7264,-.1152;-3.0246,-4.0712,.0981;2.5535,.5184,.1303;-1.2536,5.0691,-.6161;.0652,-.3088,1.0133;-3.6057,.7952,-.9234;-2.8732,3.1339,-.9751;4.1459,-.8231,-1.3401;1.4642,3.015,.6663;-4.3226,-.953,.4618;-.2642,-2.1383,-.3191;4.554,-2.8144,.9536;5.3667,-2.885,-.621;5.6847,-1.5274,.4743;2.2545,-2.9538,-.2039;3.0327,-3.0244,-1.7975;1.8373,-1.7626,-1.4561;2.1057,.7234,2.1189;-5.0079,-3.3178,.4717;-.947,-4.5001,-.279;-3.3262,-5.1124,.109;-1.4368,4.8652,-1.6748;-.6577,5.9744,-.5146;-2.2046,5.1943,-.0907; 0.2589734 0.2416519 0.1326173 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= 604 RedAO= T EigKep= 1.12D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 7.34D-07 NBFU= 601 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= 625 625 625 625 625 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.355982570474 -995.355982570516 -0.000000000042 -995.355982571 2 9.911175392239e+02 -5.861946767098e+03 2.105057066738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548951434 LenY= 7548558932 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 4.2166 294.04 0.3390 0.000 80 81 0.67583 80 83 0.12069 -995.201025009 2 Singlet-A 4.5353 273.38 0.0273 0.000 78 81 0.13858 79 81 -0.18298 80 81 0.11851 80 82 0.64345 3 Singlet-A 4.6550 266.35 0.0853 0.000 78 81 0.11876 79 81 0.34387 80 81 -0.13768 80 82 0.17265 80 83 0.54544 4 Singlet-A 5.0374 246.13 0.2619 0.000 79 81 0.51316 80 82 0.10120 80 83 -0.33718 80 84 0.28886 5 Singlet-A 5.1422 241.11 0.0495 0.000 77 82 0.10300 78 81 0.34425 79 81 -0.18344 79 82 -0.32604 79 83 -0.10425 80 82 -0.14042 80 84 0.38634 80 85 0.15606 6 Singlet-A 5.1902 238.88 0.0231 0.000 78 81 -0.24412 79 81 -0.14410 79 82 0.38610 80 83 0.14171 80 84 0.43551 80 85 0.13966 7 Singlet-A 5.3769 230.59 0.0139 0.000 80 84 -0.15906 80 85 0.59748 80 87 0.18057 80 88 -0.18965 8 Singlet-A 5.5061 225.17 0.0883 0.000 78 81 -0.13166 79 82 -0.23367 79 83 0.39718 80 85 -0.15917 80 86 0.25828 80 87 0.25989 80 88 -0.14358 80 89 -0.21647 9 Singlet-A 5.5382 223.87 0.0938 0.000 78 81 0.11813 79 82 0.16100 79 83 -0.21285 80 85 -0.11872 80 86 -0.17190 80 87 0.57039 10 Singlet-A 5.5755 222.37 0.0514 0.000 77 82 0.14872 78 81 0.28935 79 82 0.30992 80 84 -0.13253 80 86 0.47404 PT13013.800S 2024-08-23T23:37:31.000 -19.17086 -19.16184 -19.11651 -14.37325 -14.36381 -10.33552 -10.23824 -10.23416 -10.21895 -10.21535 -10.18818 -10.18448 -10.17568 -10.17495 -10.17478 -10.17398 -10.17381 -10.17342 -10.17330 -10.17166 -10.15797 -10.15668 -1.12249 -1.07221 -1.03593 -1.00842 -0.87956 -0.86151 -0.83573 -0.79249 -0.77668 -0.75051 -0.74138 -0.73615 -0.69377 -0.69272 -0.65293 -0.62259 -0.61628 -0.59666 -0.59100 -0.58655 -0.55598 -0.54902 -0.53497 -0.52013 -0.50566 -0.48976 -0.47788 -0.47207 -0.46870 -0.46074 -0.45318 -0.44867 -0.44478 -0.43723 -0.42360 -0.42073 -0.41961 -0.40050 -0.39750 -0.39178 -0.38773 -0.37822 -0.37540 -0.37018 -0.36157 -0.34655 -0.34491 -0.34165 -0.33700 -0.33016 -0.32470 -0.31478 -0.30706 -0.28605 -0.26935 -0.25996 -0.23830 -0.20994 -0.03618 -0.01872 -0.01184 0.00454 0.01252 0.01575 0.01750 0.02133 0.02584 0.02864 0.03023 0.03531 0.04007 0.04643 0.04837 0.04982 0.05371 0.05736 0.06257 0.06436 0.07162 0.07483 0.07598 0.07669 0.08352 0.08506 0.08857 0.09493 0.09945 0.10378 0.10918 0.11042 0.11543 0.11633 0.12085 0.12426 0.12801 0.12916 0.13154 0.13420 0.13538 0.14129 0.14662 0.14807 0.14984 0.15390 0.15591 0.16501 0.16544 0.16817 0.17026 0.17234 0.17445 0.17945 0.18288 0.18550 0.19001 0.19265 0.19495 0.19816 0.20201 0.20357 0.20530 0.20869 0.21253 0.21511 0.21711 0.21851 0.22117 0.22339 0.22552 0.22947 0.23372 0.23564 0.23749 0.23995 0.24117 0.24316 0.24603 0.24902 0.25227 0.25508 0.26099 0.26237 0.26581 0.26697 0.26957 0.27390 0.27539 0.27661 0.27976 0.28011 0.28273 0.28768 0.28923 0.29339 0.29794 0.29833 0.30189 0.30794 0.31089 0.31469 0.31649 0.31824 0.32572 0.32784 0.32872 0.33447 0.33770 0.34510 0.35122 0.35456 0.36060 0.36374 0.37011 0.37329 0.38141 0.39159 0.39570 0.39813 0.40222 0.41021 0.41146 0.41653 0.41897 0.42535 0.43042 0.44380 0.45440 0.46520 0.46872 0.47282 0.48601 0.49837 0.49902 0.51351 0.52404 0.52914 0.52932 0.53401 0.53928 0.54647 0.54898 0.55262 0.56188 0.56612 0.57375 0.57698 0.58093 0.59134 0.59330 0.59736 0.59980 0.60519 0.61503 0.61798 0.62628 0.63366 0.63643 0.63860 0.64348 0.65068 0.65440 0.65684 0.66440 0.66795 0.67166 0.67948 0.68221 0.68739 0.69020 0.69276 0.69609 0.70076 0.70537 0.70741 0.71371 0.71756 0.72807 0.72896 0.73738 0.73809 0.74590 0.75668 0.76064 0.76213 0.76732 0.77968 0.79028 0.79086 0.79773 0.80598 0.81382 0.82195 0.83073 0.83521 0.84452 0.85068 0.85367 0.86145 0.87102 0.87848 0.88975 0.89142 0.90210 0.90803 0.91303 0.92391 0.93136 0.93857 0.94165 0.94489 0.95380 0.96205 0.97079 0.97843 0.99288 0.99980 1.01023 1.01491 1.02598 1.03339 1.03740 1.04924 1.05140 1.05459 1.07170 1.07337 1.07700 1.09019 1.09797 1.10744 1.11214 1.11651 1.12864 1.13468 1.14564 1.15931 1.16697 1.17195 1.17865 1.19759 1.20293 1.22792 1.24265 1.26132 1.28097 1.29615 1.30454 1.31870 1.33156 1.33668 1.35780 1.36775 1.36991 1.38131 1.41793 1.43254 1.44697 1.45253 1.46688 1.47418 1.47601 1.48007 1.48311 1.49515 1.50033 1.50083 1.51736 1.52114 1.53044 1.53898 1.54173 1.55017 1.55992 1.56514 1.56943 1.57931 1.58008 1.58287 1.59243 1.59595 1.60372 1.61566 1.62134 1.62546 1.63729 1.65239 1.65899 1.66549 1.66708 1.66979 1.67479 1.68150 1.69354 1.70532 1.71600 1.72191 1.72875 1.74548 1.74922 1.75887 1.76522 1.77096 1.78461 1.78760 1.79577 1.80526 1.81113 1.81825 1.82587 1.83875 1.85084 1.85822 1.86531 1.87514 1.89112 1.89419 1.89959 1.91788 1.92674 1.92997 1.94160 1.94758 1.95349 1.96214 1.96602 1.97689 1.98153 1.98994 1.99329 2.01353 2.02296 2.03074 2.04593 2.06066 2.06713 2.06922 2.08217 2.08591 2.09221 2.09992 2.11154 2.11815 2.12983 2.13775 2.15116 2.16693 2.19383 2.21018 2.22362 2.23257 2.25722 2.27772 2.29440 2.31439 2.33187 2.34186 2.35144 2.37409 2.37844 2.38254 2.40272 2.40920 2.41786 2.43130 2.45184 2.45734 2.46657 2.47485 2.48539 2.49955 2.51086 2.51813 2.53271 2.54633 2.55448 2.56031 2.56282 2.58562 2.59847 2.60203 2.61823 2.63226 2.64040 2.64651 2.66171 2.67349 2.67653 2.68426 2.69382 2.70299 2.70613 2.71138 2.71988 2.72450 2.73504 2.74055 2.75270 2.75993 2.77040 2.78245 2.78903 2.80318 2.80999 2.81682 2.81784 2.82294 2.82496 2.83872 2.84435 2.85788 2.86477 2.87787 2.88784 2.90230 2.91803 2.92867 2.93082 2.94030 2.94241 2.95664 2.97006 2.98004 2.99733 3.01303 3.02059 3.04107 3.04160 3.05632 3.08132 3.09018 3.10061 3.12248 3.13387 3.14046 3.16037 3.19496 3.20815 3.23246 3.23608 3.23880 3.25546 3.33148 3.34931 3.36493 3.37335 3.38575 3.40238 3.41881 3.42075 3.45899 3.49743 3.52729 3.53278 3.56548 3.60648 3.61824 3.65245 3.66009 3.78937 3.79333 3.80003 3.80894 3.82898 3.84596 3.85408 3.85815 3.89888 3.94783 3.99973 4.01034 4.03510 4.04494 4.10291 4.11068 4.11950 4.16360 4.17018 4.18255 4.19471 4.24267 4.31541 4.32181 4.50312 4.82925 4.83801 4.86902 4.90742 5.03367 5.07745 5.11453 5.21893 5.27785 5.39748 5.44172 5.73951 5.78691 5.89082 23.57299 23.71219 23.80684 23.84661 23.92775 23.93735 23.95008 23.96620 23.97317 23.97699 23.99594 24.04353 24.07577 24.09907 24.09969 24.17720 24.19628 35.54917 35.59697 49.91779 49.97044 50.02244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.047090 -0.259777 -0.394951 -0.176792 -0.274134 1.098523 -0.305150 -0.465870 1.563435 -0.566400 -0.861100 0.294069 -0.101152 -0.334502 -0.742954 -0.495764 -0.420336 -0.239457 -0.469541 -0.390219 0.098520 -0.229337 0.172888 0.158392 0.170792 0.191214 0.316249 0.161445 0.185363 0.163230 0.171051 0.160954 0.166361 0.166449 0.168009 0.336862 0.163465 0.165792 0.163558 0.177610 0.182314 0.177982 -0.00000 -0.0901 -0.6353 0.7047 0.9530 -113.1986 -104.2969 -136.2982 -16.3797 4.8387 -2.4350 4.7326 13.6344 -18.3670 -16.3797 4.8387 -2.4350 29.1517 90.6055 8.6349 -22.6083 -18.1207 -6.4656 24.3476 11.7395 -34.3157 28.6147 -4898.8680 -4199.8712 -453.8265 -103.1893 -52.3921 -159.2921 -121.6985 33.2273 -3.0526 -1528.6159 -1009.7758 -970.1703 4.7437 18.1411 -65.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Bifenazate CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.3559826 RMSD=7.746e-09 PG=C01 [X(C17H20N2O3)] 0 2.1156143688 -2.4233460454 1.0398941942 0 2.3246556023 3.1802046274 -0.8879464312 0 2.376791063 -1.1833499884 -0.8566441347 0 2.3094173731 1.0848272147 0.7617124107 0 2.4175951981 -0.2247726969 1.2254955899 0 -1.2990115399 1.1900760127 -0.2382053564 0 1.0972719604 1.4538358578 0.1318112603 0 -0.0971605986 0.7823636176 0.3639482549 0 -2.55002167 0.4271561465 0.0009267393 0 1.1016293062 2.5808166089 -0.7168884607 0 -1.2750357633 2.3093649927 -1.0748451744 0 -0.0839984139 3.0002650825 -1.3116571599 0 1.8965961777 -3.6606850925 0.2671696734 0 -3.7905367708 1.0790674152 0.094261061 0 -2.5244832034 -0.9713308854 0.1354530722 0 2.2711833116 -4.7939987464 1.2010856214 0 0.4491161066 -3.7038488109 -0.1940054847 0 -4.9634420054 0.3584624815 0.3119628291 0 -3.6970469028 -1.690944331 0.3562395617 0 -4.9231030073 -1.030244579 0.445206871 0 2.2955862264 -1.2815981581 0.35868761 0 2.4125026574 4.3025320731 -1.7775940647 0 -0.0988831107 -0.0697062908 1.0317821541 0 -2.1791371093 2.6389087707 -1.5722385502 0 -0.0889549712 3.8545060247 -1.9750432958 0 2.5733885701 -3.631984104 -0.5879938423 0 3.134240458 1.3623309918 0.2433619523 0 -3.8361323228 2.159106066 0.0130200754 0 -1.5842731904 -1.5033707397 0.0474697879 0 1.6242970014 -4.7979818426 2.0826623448 0 2.1506045994 -5.7467301443 0.6799762908 0 3.310804623 -4.7049662002 1.5241214838 0 -0.2247633122 -3.6920630926 0.6668623697 0 0.2750506245 -4.6231611693 -0.759084525 0 0.2157588177 -2.854555648 -0.8382301291 0 2.1423776381 -0.3720725149 2.1879569378 0 -5.9090575162 0.8841706321 0.3867404674 0 -3.6526665526 -2.7705060214 0.4503708466 0 -5.8355842745 -1.5901590387 0.6161483552 0 2.1146296515 4.0211214775 -2.7915426431 0 3.4595199278 4.6005617789 -1.7722069259 0 1.7927309705 5.1311042004 -1.4235778556 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1156,-2.4233,1.0399;2.3247,3.1802,-.8879;2.3768,-1.1833,-.8566;2.3094,1.0848,.7617;2.4176,-.2248,1.2255;-1.299,1.1901,-.2382;1.0973,1.4538,.1318;-.0972,.7824,.3639;-2.55,.4272,.0009;1.1016,2.5808,-.7169;-1.275,2.3094,-1.0748;-.084,3.0003,-1.3117;1.8966,-3.6607,.2672;-3.7905,1.0791,.0943;-2.5245,-.9713,.1355;2.2712,-4.794,1.2011;.4491,-3.7038,-.194;-4.9634,.3585,.312;-3.697,-1.6909,.3562;-4.9231,-1.0302,.4452;2.2956,-1.2816,.3587;2.4125,4.3025,-1.7776;-.0989,-.0697,1.0318;-2.1791,2.6389,-1.5722;-.089,3.8545,-1.975;2.5734,-3.632,-.588;3.1342,1.3623,.2434;-3.8361,2.1591,.013;-1.5843,-1.5034,.0475;1.6243,-4.798,2.0827;2.1506,-5.7467,.68;3.3108,-4.705,1.5241;-.2248,-3.6921,.6669;.2751,-4.6232,-.7591;.2158,-2.8546,-.8382;2.1424,-.3721,2.188;-5.9091,.8842,.3867;-3.6527,-2.7705,.4504;-5.8356,-1.5902,.6161;2.1146,4.0211,-2.7915;3.4595,4.6006,-1.7722;1.7927,5.1311,-1.4236; 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 Bifenazate CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1170 A 1038 A 1038 1496 1170 80 80 1770.4433640901 42 42 42 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 -0.0415137897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.929591 0.000000 2.280934 4.363978 0.000000 3.524518 2.666873 2.787157 0.000000 2.226963 4.008634 2.292562 1.393502 0.000000 5.133228 4.184942 4.418953 3.745887 4.237615 0.000000 4.110252 2.350899 3.093374 1.415005 2.399401 2.438987 0.000000 3.953461 3.630713 3.387375 2.457909 2.842637 1.404729 1.389760 0.000000 5.565337 5.668496 5.253822 4.962406 5.157693 1.484674 3.791300 2.504892 0.000000 5.399638 1.372705 3.976747 2.425489 3.657315 2.815382 1.410814 2.416555 4.299775 0.000000 6.194125 3.708244 5.057915 4.209601 5.034774 1.397623 2.795674 2.406086 2.515071 2.418751 0.000000 6.307428 2.452249 4.874952 3.700838 4.805828 2.430091 2.422900 2.779733 3.798031 1.391187 1.397137 0.000000 1.475154 6.950921 2.762378 4.789038 3.604903 5.830711 5.178375 4.870843 6.045969 6.368413 6.892151 7.126269 0.000000 6.931359 6.540267 6.637672 6.136364 6.443648 2.516059 4.902299 3.715076 1.404485 5.181361 3.034499 4.405228 7.405311 0.000000 4.945388 6.465040 5.005167 5.290235 5.115631 2.512585 4.358733 3.003256 1.405175 5.147128 3.713342 4.880950 5.176477 2.410129 0.000000 2.381214 8.243472 4.157185 5.895346 4.571636 7.115265 6.446460 6.116017 7.207278 7.709370 8.259135 8.521227 1.515557 8.512486 6.224691 0.000000 2.437091 7.168640 3.241595 5.225470 4.241917 5.196961 5.208452 4.553661 5.108623 6.340047 6.317224 6.817514 1.519784 6.397972 4.051850 2.540597 0.000000 7.640771 7.906856 7.590906 7.322866 7.460189 3.797673 6.161538 4.884986 2.434350 6.540832 4.396999 5.781369 7.950829 1.393690 2.783528 8.926265 6.786322 0.000000 5.898375 7.844552 6.214519 6.629248 6.347764 3.795289 5.738075 4.367664 2.434803 6.513589 4.890462 6.151703 5.930991 2.783943 1.393376 6.779564 4.641683 2.409520 0.000000 7.199856 8.487354 7.416651 7.542086 7.425866 4.304755 6.520260 5.155761 2.820092 7.119524 5.174161 6.538235 7.311581 2.419724 2.419255 8.154444 6.034691 1.395668 1.395583 0.000000 1.341648 4.632777 1.221998 2.400539 1.372269 4.403020 2.995001 3.159937 5.150510 4.183377 5.263019 5.175599 2.414047 6.533265 4.835201 3.612089 3.095516 7.442142 6.006598 7.223582 0.000000 7.298207 1.434855 5.562762 4.100284 5.432777 5.082562 3.672973 4.824541 6.542807 2.409936 4.250237 2.854035 8.237721 7.236868 7.473099 9.572846 8.394330 8.621281 8.820522 9.337583 5.979956 0.000000 3.231669 4.485624 3.306859 2.684361 2.528682 2.154119 2.135864 1.082603 2.705109 3.394753 3.388391 3.862208 4.178720 3.978308 2.738589 5.288177 3.874255 4.936132 4.003942 4.953766 2.766807 5.772012 0.000000 7.134042 4.587527 5.989843 5.292411 6.095731 2.157170 3.878536 3.395616 2.739389 3.390933 1.083235 2.141982 7.725277 2.794089 4.008654 9.096416 7.002701 4.062389 4.977018 5.006208 6.254758 4.888043 4.294761 0.000000 7.304889 2.731662 5.719328 4.573089 5.759059 3.402944 3.407226 3.861218 4.659188 2.150053 2.145834 1.081588 8.089996 5.068213 5.802990 9.510767 7.783980 6.419762 7.014644 7.286109 6.124696 2.548922 4.943737 2.451283 0.000000 2.078553 6.823324 2.471160 4.913217 3.862914 6.194360 5.344399 5.246379 6.562986 6.386046 7.095564 7.181373 1.090952 7.947265 5.795753 2.154626 2.161695 8.575395 6.631559 8.002121 2.549057 8.024810 4.738621 7.929649 8.065948 0.000000 4.000427 2.289094 2.874758 1.012931 1.999266 4.462656 2.042072 3.285248 5.765775 2.557009 4.698538 3.931663 5.173299 6.932172 6.121991 6.289873 5.750423 8.159958 7.483430 8.407493 2.776149 3.640048 3.622903 5.758302 4.639100 5.094005 0.000000 7.581334 6.309492 7.108357 6.283502 6.801624 2.727474 4.984977 3.999810 2.157285 5.009201 2.786619 4.067042 8.173049 1.084049 3.396329 9.330406 7.265016 2.145346 3.867820 3.397094 7.039595 6.844415 4.469062 2.342838 4.568163 8.659094 7.019544 0.000000 3.939598 6.171759 4.075520 4.729666 4.363199 2.723534 3.992852 2.745222 2.159113 4.947616 3.986499 4.937690 4.101064 3.396877 1.083883 5.198424 3.005842 3.867190 2.143440 3.395560 3.898634 7.281043 2.287061 4.487293 5.918900 4.713911 5.524038 4.299511 0.000000 2.639631 8.542042 4.719251 6.068092 4.719989 7.056132 6.570297 6.087499 7.004329 7.909319 8.300022 8.674810 2.159538 8.234918 5.970533 1.093460 2.785928 8.551175 6.399290 7.729525 3.973370 9.916764 5.141040 9.117662 9.709055 3.064756 6.603969 9.082994 5.029055 0.000000 3.343000 9.065255 4.820457 6.833892 5.555258 7.801422 7.297818 6.912408 7.789343 8.508796 8.928330 9.244998 2.141615 9.068172 6.705027 1.092608 2.798620 9.381816 7.123850 8.505157 4.479023 10.348716 6.116581 9.702478 10.210215 2.501728 7.190057 9.939220 5.688187 1.773316 0.000000 2.620829 8.304606 4.352265 5.925011 4.578115 7.688155 6.690971 6.562851 7.937763 7.936322 8.774133 8.884645 2.161119 9.269768 7.065339 1.092287 3.484746 9.776032 7.717400 9.081017 3.756109 9.635523 5.775292 9.677779 9.852263 2.481150 6.203516 10.023853 6.032620 1.779024 1.773110 0.000000 2.688152 7.492999 3.922091 5.408304 4.395024 5.080201 5.339881 4.486483 4.776847 6.559200 6.336699 6.980087 2.158913 5.983836 3.601873 2.780181 1.093319 6.244020 4.019666 5.404517 3.501068 8.766076 3.642867 6.993880 7.996800 3.067235 6.083515 6.906930 2.649960 2.578094 3.140733 3.776388 0.000000 3.385733 8.069077 4.032261 6.247608 5.279666 6.045057 6.196744 5.533484 5.836468 7.251366 7.110724 7.651855 2.146851 7.054971 4.687585 2.802855 1.093045 7.307908 5.061561 6.432742 4.061776 9.234396 4.907238 7.708561 8.572158 2.508797 6.708650 7.968508 3.720310 3.150643 2.617443 3.799411 1.774847 0.000000 2.706057 6.392828 2.731909 4.739405 4.002850 4.360459 4.503364 3.843219 4.373026 5.508426 5.380012 5.881574 2.167249 5.691514 3.464610 3.484970 1.091229 6.202463 4.253328 5.602073 2.869231 7.545329 3.369174 6.037586 6.811513 2.495081 5.241136 6.502250 2.418735 3.780542 3.796479 4.310920 1.777859 1.771368 0.000000 2.350848 4.702455 3.159544 2.045637 1.011817 4.491072 2.941755 3.110508 5.238366 4.270929 5.432743 5.345719 3.816386 6.456690 5.133369 4.532542 4.431886 7.385507 6.260470 7.306941 2.048642 6.136000 2.539964 6.471520 6.338248 4.303336 2.788081 6.846882 4.444035 4.457372 5.582205 4.536504 4.351945 5.499429 4.362613 0.000000 8.704116 8.642374 8.629944 8.229471 8.441944 4.662259 7.034071 5.812833 3.411867 7.297009 5.063751 6.426019 9.033174 2.147477 3.867994 9.991051 7.862160 1.084504 3.394869 2.154184 8.485725 9.252994 5.923182 4.563881 6.947986 9.659071 9.057065 2.462143 4.951688 9.587202 10.440928 10.841492 7.302848 8.359833 7.279561 8.345546 0.000000 5.808711 8.539932 6.370378 7.106826 6.627945 4.658330 6.364626 5.027124 3.412165 7.252757 5.812444 7.010131 5.623193 3.868467 2.146859 6.304767 4.255699 3.395252 1.084566 2.154657 6.132452 9.580082 4.501304 5.960202 7.904015 6.370566 7.948918 4.952374 2.458905 5.883993 6.525993 7.306504 3.556214 4.508001 4.078268 6.508012 4.295580 0.000000 8.005955 9.571217 8.353306 8.574252 8.387524 5.388889 7.587159 6.214658 3.904226 8.203594 6.234128 7.607179 8.012208 3.402845 3.402559 8.736499 6.679932 2.156452 2.156630 1.084134 8.141095 10.415601 5.949308 6.003637 8.329610 8.736695 9.450604 4.291685 4.290055 8.251704 9.003353 9.704786 5.991818 6.959183 6.350801 8.222055 2.486028 2.487133 0.000000 7.497404 2.091633 5.558694 4.613609 5.852863 5.117352 4.021439 5.033755 6.517165 2.721183 4.167372 2.840101 8.271240 7.201009 7.417092 9.678426 8.318431 8.552539 8.735663 9.247839 6.170537 1.093623 6.020990 4.672649 2.355890 7.977225 4.161661 6.836976 7.229238 10.088354 10.366468 9.808180 8.770778 9.068548 7.395680 6.640507 9.182674 9.481451 10.310418 0.000000 7.684353 2.021694 5.955182 4.483734 5.775438 6.052123 4.371199 5.638419 7.528340 3.279133 5.305838 3.915300 8.651589 8.273327 8.396038 9.925240 8.973098 9.658440 9.763697 10.338824 6.363589 1.088621 6.506611 5.973485 3.631724 8.364353 3.828115 7.897739 8.124596 10.322823 10.714145 9.873234 9.396309 9.810419 8.183708 6.491907 10.307418 10.481206 11.420518 1.784244 0.000000 7.952526 2.091854 6.366700 4.627614 6.007784 5.147396 4.052802 5.067394 6.558646 2.735141 4.182705 2.841675 8.953489 7.063690 7.636009 10.277424 9.020729 8.451987 8.935645 9.303602 6.674735 1.093607 6.054373 4.691362 2.339778 8.837383 4.333819 6.525388 7.588438 10.531327 11.085138 10.379873 9.289161 9.893968 8.160897 6.591691 8.979490 9.777499 10.369525 1.790812 1.783593 0.000000 C17H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2484,-.5623,.5165;-.473,4.0227,-.0206;2.3827,.8793,-1.0246;1.0946,2.1693,1.0837;2.0843,1.1986,1.2259;-1.8252,.0628,.0497;-.142,1.7613,.53;-.5752,.4413,.567;-2.241,-1.3623,.0704;-.9827,2.7481,-.0266;-2.6445,1.0546,-.4965;-2.227,2.3874,-.5335;3.774,-1.4559,-.5329;-3.581,-1.7237,.2855;-1.3019,-2.388,-.1303;4.9156,-2.2142,.1141;2.6495,-2.3513,-1.0263;-3.9684,-3.0625,.2973;-1.6892,-3.7264,-.1152;-3.0246,-4.0712,.0981;2.5535,.5184,.1303;-1.2536,5.0691,-.6161;.0652,-.3088,1.0133;-3.6057,.7952,-.9234;-2.8732,3.1339,-.9751;4.1459,-.8231,-1.3401;1.4642,3.015,.6663;-4.3226,-.953,.4618;-.2642,-2.1383,-.3191;4.554,-2.8144,.9536;5.3667,-2.885,-.621;5.6847,-1.5274,.4743;2.2545,-2.9538,-.2039;3.0327,-3.0244,-1.7975;1.8373,-1.7626,-1.4561;2.1057,.7234,2.1189;-5.0079,-3.3178,.4717;-.947,-4.5001,-.279;-3.3262,-5.1124,.109;-1.4368,4.8652,-1.6748;-.6577,5.9744,-.5146;-2.2046,5.1943,-.0907; 0.2589734 0.2416519 0.1326173 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= 1038 RedAO= T EigKep= 1.03D-06 NBF= 1038 NBsUse= 1032 1.00D-06 EigRej= 8.98D-07 NBFU= 1032 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= 1159 1159 1159 1159 1159 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.361887639441 -995.423921937183 -0.062034297742 -995.423981579777 -0.000059642594 -995.424196401659 -0.000214821883 -995.424207671670 -0.000011270011 -995.424211411052 -0.000003739382 -995.424211543634 -0.000000132582 -995.424211566262 -0.000000022628 -995.424211566814 -0.000000000552 -995.424211566917 -0.000000000103 -995.424211566923 -0.000000000006 -995.424211566932 -0.000000000009 -995.424211567 12 9.908119523276e+02 -5.862010555252e+03 2.105358212792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546989250 LenY= 7545619180 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. PT11144.400S 2024-08-24T00:00:50.000 -19.16984 -19.16115 -19.11426 -14.37128 -14.36231 -10.33132 -10.23587 -10.23222 -10.21668 -10.21321 -10.18674 -10.18264 -10.17372 -10.17350 -10.17334 -10.17252 -10.17195 -10.17192 -10.17184 -10.16983 -10.15652 -10.15515 -1.11820 -1.06898 -1.03211 -1.00497 -0.87703 -0.85938 -0.83330 -0.79066 -0.77464 -0.74886 -0.73931 -0.73399 -0.69252 -0.69128 -0.65043 -0.62087 -0.61458 -0.59493 -0.58883 -0.58458 -0.55446 -0.54714 -0.53282 -0.51835 -0.50390 -0.48806 -0.47633 -0.47034 -0.46772 -0.45931 -0.45205 -0.44708 -0.44327 -0.43573 -0.42234 -0.41941 -0.41804 -0.39971 -0.39672 -0.39017 -0.38724 -0.37732 -0.37490 -0.36877 -0.36098 -0.34551 -0.34340 -0.34082 -0.33575 -0.32949 -0.32405 -0.31378 -0.30564 -0.28507 -0.26886 -0.25966 -0.23766 -0.20921 -0.03597 -0.01878 -0.01182 0.00325 0.01187 0.01449 0.01804 0.02108 0.02554 0.02735 0.02929 0.03412 0.03908 0.04501 0.04714 0.04831 0.05215 0.05583 0.06095 0.06316 0.07030 0.07382 0.07488 0.07577 0.08225 0.08394 0.08751 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1.07295 1.08015 1.08696 1.09398 1.09809 1.10057 1.10217 1.11311 1.11622 1.11678 1.12258 1.12551 1.12760 1.13599 1.13802 1.14605 1.14646 1.15178 1.15728 1.16295 1.16576 1.16961 1.17051 1.17866 1.18385 1.18751 1.19311 1.19956 1.20215 1.20662 1.21056 1.21698 1.21852 1.22182 1.22475 1.23050 1.24024 1.24405 1.24892 1.26077 1.26247 1.26898 1.27101 1.27375 1.27547 1.28206 1.28834 1.29152 1.29628 1.30056 1.30824 1.31025 1.31382 1.31871 1.32078 1.32552 1.32742 1.33119 1.33710 1.34187 1.34315 1.35393 1.35559 1.36062 1.36250 1.36729 1.37514 1.38122 1.38398 1.38856 1.39224 1.39580 1.39838 1.40049 1.40629 1.41309 1.41865 1.42249 1.42475 1.42963 1.43384 1.44078 1.44650 1.44924 1.45401 1.45981 1.46442 1.46662 1.47157 1.47871 1.48565 1.49111 1.49397 1.50274 1.50551 1.51164 1.51243 1.51781 1.52357 1.52568 1.53638 1.54645 1.55025 1.55867 1.56160 1.57051 1.57313 1.57585 1.58423 1.58912 1.59688 1.59855 1.60186 1.61623 1.62219 1.63422 1.63857 1.64767 1.65532 1.66278 1.66406 1.67305 1.67748 1.68980 1.70078 1.71389 1.72237 1.72974 1.73488 1.74078 1.75233 1.76214 1.76888 1.77867 1.79166 1.79969 1.80562 1.81646 1.82247 1.84302 1.84782 1.86141 1.86942 1.87924 1.89153 1.90791 1.91720 1.93335 1.93846 1.94946 1.94977 1.96121 1.97646 1.97996 1.98208 1.98673 1.99323 2.00691 2.01177 2.01856 2.02527 2.03338 2.04171 2.04654 2.05159 2.06472 2.06841 2.07557 2.08774 2.09362 2.10292 2.11558 2.11731 2.12331 2.13712 2.14122 2.14513 2.15674 2.15811 2.17350 2.18050 2.18727 2.18979 2.20246 2.21657 2.23164 2.24831 2.25071 2.25708 2.26834 2.27904 2.30470 2.31475 2.33169 2.33370 2.35185 2.36778 2.37833 2.38765 2.40463 2.41109 2.43181 2.44938 2.45135 2.46328 2.47488 2.48837 2.50059 2.51418 2.52967 2.53784 2.55780 2.55908 2.56867 2.60183 2.62728 2.63186 2.63962 2.64541 2.66258 2.66681 2.68268 2.69157 2.69678 2.72392 2.73359 2.74049 2.75165 2.75879 2.76837 2.77674 2.78664 2.79926 2.80386 2.81044 2.81438 2.81507 2.82764 2.83371 2.84436 2.84911 2.85533 2.86025 2.86683 2.87460 2.88046 2.89154 2.89538 2.90054 2.90531 2.91068 2.91605 2.92684 2.93609 2.94115 2.94659 2.94845 2.94916 2.95162 2.95726 2.96967 2.97391 2.98288 2.99724 3.00261 3.01155 3.01674 3.02139 3.03540 3.04474 3.05196 3.05372 3.06640 3.07179 3.08032 3.08513 3.09017 3.10104 3.11272 3.11648 3.12729 3.13676 3.14159 3.15305 3.15813 3.16784 3.18078 3.19213 3.19673 3.20478 3.21327 3.22112 3.23303 3.23566 3.23960 3.25017 3.25179 3.26052 3.27117 3.27518 3.28038 3.28473 3.28822 3.29482 3.30905 3.31273 3.31590 3.32639 3.32857 3.33781 3.34433 3.35634 3.36519 3.37419 3.38278 3.39110 3.39334 3.39864 3.40608 3.41635 3.42577 3.42973 3.43442 3.44561 3.45189 3.46446 3.47151 3.48594 3.49590 3.49726 3.50509 3.52200 3.52406 3.54291 3.54821 3.56436 3.56916 3.57544 3.57767 3.58460 3.60676 3.61254 3.61971 3.63181 3.63687 3.64601 3.64812 3.65304 3.66339 3.66845 3.67989 3.69035 3.69259 3.70766 3.71600 3.72059 3.73214 3.74360 3.75413 3.75865 3.77786 3.78623 3.79893 3.80832 3.81234 3.81695 3.82384 3.83184 3.84403 3.86031 3.86548 3.87806 3.88468 3.89386 3.91272 3.92023 3.93403 3.94010 3.95048 3.95584 3.97437 3.97482 4.00211 4.01430 4.03705 4.04640 4.05402 4.07787 4.09067 4.10438 4.12116 4.15111 4.16732 4.16872 4.17706 4.18265 4.18687 4.20315 4.21260 4.21883 4.23689 4.24151 4.26149 4.26875 4.27245 4.28316 4.28879 4.30082 4.30435 4.30615 4.31325 4.31829 4.32489 4.33477 4.33704 4.34403 4.34863 4.35222 4.35548 4.35904 4.36861 4.37338 4.37839 4.38986 4.40019 4.40936 4.41091 4.42122 4.43973 4.45552 4.46062 4.47178 4.47731 4.49459 4.49804 4.50854 4.51368 4.51851 4.52344 4.53188 4.54671 4.55071 4.56083 4.56451 4.57146 4.57907 4.58887 4.59007 4.59846 4.61541 4.62656 4.63316 4.63873 4.65945 4.67629 4.68196 4.69338 4.70948 4.71802 4.73797 4.74759 4.76623 4.77715 4.78738 4.79730 4.81000 4.81914 4.84180 4.86689 4.88503 4.89644 4.90346 4.93181 4.95376 4.96060 4.97850 5.01733 5.10563 5.10801 5.11589 5.12809 5.15452 5.20705 5.23939 5.24042 5.26604 5.29953 5.31268 5.33406 5.34700 5.36885 5.38825 5.39215 5.42434 5.45527 5.46852 5.49100 5.49973 5.51477 5.56440 5.60248 5.61234 5.62263 5.64786 5.67016 5.68098 5.70817 5.73549 5.75305 5.78695 5.79028 5.80926 5.82730 5.85298 5.86103 5.87106 5.88358 5.91069 5.93045 5.94889 5.95181 5.95899 5.96582 5.98515 6.00053 6.07188 6.12653 6.13526 6.15467 6.25965 6.29398 6.32502 6.34639 6.36649 6.40583 6.50032 6.54706 6.62367 6.68755 6.72648 6.82877 7.03971 7.09481 7.09989 7.13932 7.15884 7.16656 7.16824 7.17899 7.19086 7.19533 7.21599 7.23469 7.25392 7.26110 7.27245 7.30023 7.30602 7.31523 7.31709 7.32687 7.34844 7.35637 7.36097 7.37456 7.37990 7.39444 7.43017 7.44580 7.45296 7.45498 7.46582 7.47556 7.49018 7.49893 7.50943 7.51657 7.53681 7.54847 7.56080 7.58893 7.61413 7.62628 7.64672 7.67884 7.68537 7.70313 7.72473 7.77355 7.80072 7.87161 7.88511 7.89568 7.90725 7.91132 7.94106 7.95495 7.96256 7.97363 7.98561 7.98978 8.00052 8.01452 8.03714 8.09820 8.11509 8.11938 8.14028 8.18203 8.20107 8.23215 8.23720 8.27076 8.27883 8.29105 8.34065 8.36582 8.37438 8.44855 8.46957 8.52267 8.52691 8.53570 8.56935 8.66028 8.88312 9.37819 9.39885 10.26510 10.43580 10.46234 10.56493 10.68147 10.78972 10.94741 11.29789 11.32617 11.86649 14.43041 14.43201 14.43971 14.45983 14.47356 14.53316 14.54106 14.59992 14.68698 14.79898 15.00074 15.01989 15.08723 15.11310 15.21460 23.98635 24.19581 24.23523 24.32495 24.43502 24.55395 24.93694 24.95468 24.97310 25.02636 25.18482 25.33055 25.37704 25.40309 25.43447 25.75484 25.80896 36.00742 36.08209 50.24949 50.25378 50.48677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.617727 -0.733429 -0.808788 -0.734064 -0.648910 0.795491 0.357812 -0.531481 0.961256 0.344247 -0.375624 -0.277886 0.167007 -0.426346 -0.363176 -0.416828 -0.516737 -0.342018 -0.258867 -0.381931 1.331590 -0.151141 0.177589 0.156687 0.155389 0.169477 0.294268 0.155280 0.251149 0.164770 0.167503 0.148543 0.184190 0.173647 0.186629 0.272308 0.152133 0.155199 0.155553 0.175732 0.157782 0.173720 -0.00000 0.0569 -0.5159 0.8778 1.0198 -113.5288 -104.4712 -135.7120 -15.8969 5.0171 -2.1454 4.3752 13.4328 -17.8080 -15.8969 5.0171 -2.1454 31.7309 91.7140 9.2303 -20.0029 -17.5236 -5.1190 24.3785 12.1151 -32.4182 27.7339 -4906.6539 -4214.7771 -452.4104 -101.3750 -48.3792 -152.4515 -115.2943 33.4973 -2.1687 -1535.1165 -1007.4087 -967.7589 5.5354 17.6093 -63.5649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-24T00:00:00.000 0 Single Point Bifenazate CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.4242116 RMSD=1.758e-09 Dipole=-0.1084737,-0.0799991,0.3779093 Quadrupole=-5.4583211,15.2630747,-9.8047536,2.0168039,1.1180395,-10.6860228 PG=C01 [X(C17H20N2O3)] 0 2.1156143688 -2.4233460454 1.0398941942 0 2.3246556023 3.1802046274 -0.8879464312 0 2.376791063 -1.1833499884 -0.8566441347 0 2.3094173731 1.0848272147 0.7617124107 0 2.4175951981 -0.2247726969 1.2254955899 0 -1.2990115399 1.1900760127 -0.2382053564 0 1.0972719604 1.4538358578 0.1318112603 0 -0.0971605986 0.7823636176 0.3639482549 0 -2.55002167 0.4271561465 0.0009267393 0 1.1016293062 2.5808166089 -0.7168884607 0 -1.2750357633 2.3093649927 -1.0748451744 0 -0.0839984139 3.0002650825 -1.3116571599 0 1.8965961777 -3.6606850925 0.2671696734 0 -3.7905367708 1.0790674152 0.094261061 0 -2.5244832034 -0.9713308854 0.1354530722 0 2.2711833116 -4.7939987464 1.2010856214 0 0.4491161066 -3.7038488109 -0.1940054847 0 -4.9634420054 0.3584624815 0.3119628291 0 -3.6970469028 -1.690944331 0.3562395617 0 -4.9231030073 -1.030244579 0.445206871 0 2.2955862264 -1.2815981581 0.35868761 0 2.4125026574 4.3025320731 -1.7775940647 0 -0.0988831107 -0.0697062908 1.0317821541 0 -2.1791371093 2.6389087707 -1.5722385502 0 -0.0889549712 3.8545060247 -1.9750432958 0 2.5733885701 -3.631984104 -0.5879938423 0 3.134240458 1.3623309918 0.2433619523 0 -3.8361323228 2.159106066 0.0130200754 0 -1.5842731904 -1.5033707397 0.0474697879 0 1.6242970014 -4.7979818426 2.0826623448 0 2.1506045994 -5.7467301443 0.6799762908 0 3.310804623 -4.7049662002 1.5241214838 0 -0.2247633122 -3.6920630926 0.6668623697 0 0.2750506245 -4.6231611693 -0.759084525 0 0.2157588177 -2.854555648 -0.8382301291 0 2.1423776381 -0.3720725149 2.1879569378 0 -5.9090575162 0.8841706321 0.3867404674 0 -3.6526665526 -2.7705060214 0.4503708466 0 -5.8355842745 -1.5901590387 0.6161483552 0 2.1146296515 4.0211214775 -2.7915426431 0 3.4595199278 4.6005617789 -1.7722069259 0 1.7927309705 5.1311042004 -1.4235778556