Gaussian 16 GINC-BELVIS25 APULGAR Optimization naproanilide CONF30 water EM64L-G16RevC.01 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H17NO2)] C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 274.2087999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1958,-2.2926,.6438;-1.9061,-1.2412,-1.9997;-1.9341,-.6476,.2045;-.5984,-2.5493,-.4988;2.5702,.2949,-.5019;3.3636,.4049,.6666;1.2113,-1.3937,.557;1.4914,-.6228,-.5404;3.0471,-.4172,1.775;2.0017,-1.2904,1.7271;-1.5384,-1.3931,-.8444;-1.4098,-3.7999,-.2172;2.874,1.1184,-1.6106;4.4342,1.3263,.6938;3.9148,2.0064,-1.5561;4.7054,2.112,-.3942;-2.7643,.48,.2376;-3.4314,1.0034,-.87;-2.9124,1.1024,1.4791;-4.225,2.1334,-.719;-3.71,2.225,1.6139;-4.3729,2.7517,.5129;.9169,-.6781,-1.4563;3.6484,-.3453,2.673;1.7641,-1.9138,2.5799;-2.0357,-4.0381,-1.076;-2.0557,-3.6716,.6513;-.7496,-4.648,-.0416;2.2675,1.0393,-2.5046;5.0366,1.4033,1.5909;-1.5505,-.9119,1.1027;4.1356,2.6326,-2.4107;5.5258,2.8169,-.366;-3.3462,.5483,-1.8425;-2.3944,.7027,2.3435;-4.7357,2.5292,-1.5874;-3.8103,2.6903,2.5858;-4.9954,3.6304,.6151;.0352,-2.7183,-1.3754; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106883/Gau-28102.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106883/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussian/w #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 naproanilide CONF30 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 -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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4149 1.3589 1.2219 1.3463 1.4006 1.0118 1.5297 1.5172 1.0948 1.4167 1.4168 1.4141 1.4159 1.4127 1.3701 1.4159 1.0826 1.3629 1.0831 1.0828 1.0891 1.0899 1.089 1.3692 1.0832 1.3691 1.0833 1.4094 1.0822 1.082 1.395 1.3967 1.389 1.0772 1.3836 1.0841 1.3863 1.0824 1.389 1.0821 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.1992 129.6748 115.818 114.4586 112.9707 107.4494 110.4684 109.6571 106.9457 109.3212 119.9459 118.7594 121.2937 118.3845 119.4029 122.2121 125.1797 114.3744 120.4456 119.8902 117.4006 122.7091 121.0625 119.1052 119.8322 120.2679 119.1017 120.6304 125.4062 119.5053 115.0325 109.9577 111.5734 110.3446 108.2753 107.7753 108.8109 120.6502 118.9674 120.382 120.6026 118.9252 120.4721 120.5185 119.9329 119.5485 120.0659 120.2248 119.7093 124.5265 116.2761 119.1973 119.4859 121.365 119.1489 120.6186 119.5849 119.7962 121.3576 118.6769 119.9653 120.3668 119.3257 120.3073 118.9733 120.514 120.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -72.2062 166.7147 47.5369 4.7702 -175.4447 -3.8079 178.9421 178.8948 1.6449 4.5477 -175.3346 -178.1251 1.9926 153.5876 -28.9877 -86.5939 90.8308 31.8387 -150.7367 -179.7627 60.0831 -61.0089 57.0977 -63.0565 175.8515 -59.8524 179.9934 58.9014 -0.0574 -179.8264 179.5965 -0.1725 0.5389 -179.5695 -179.106 0.7856 -0.0439 -179.8027 179.6051 -0.1537 -0.3151 179.769 179.447 -0.4688 0.2154 -179.936 -179.5444 0.3042 179.1204 -0.7652 -0.6526 179.4619 -179.5136 0.5213 0.2827 -179.6824 0.2106 -179.8248 -179.8741 0.0905 0.2214 -179.8662 179.9768 -0.1108 -0.0407 179.8893 -179.887 0.043 -0.1802 179.8894 179.9071 -0.0233 -179.6716 0.456 0.2075 -179.6649 179.8806 0.0778 -0.0083 -179.8111 -0.2278 179.9226 179.6475 -0.2022 -0.1774 179.972 179.625 -0.2256 0.0438 -179.9223 179.8915 -0.0746 0.1592 -179.8747 -179.9916 -0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 608 A 586 A 928 608 1666.3931668821 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.05D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.47D-07 NBFU= 583 Berny optimization. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00508 0.00524 0.01710 0.01881 0.01889 0.01894 0.01931 0.02011 0.02060 0.02086 0.02105 0.02126 0.02157 0.02183 0.02195 0.02210 0.02215 0.02228 0.02235 0.02236 0.02247 0.02256 0.02261 0.02273 0.02277 0.02287 0.02354 0.02387 0.02412 0.02802 0.03966 0.05381 0.05777 0.05878 0.06097 0.07843 0.14579 0.15564 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16021 0.16072 0.16098 0.16256 0.18212 0.20225 0.21674 0.21996 0.22006 0.22116 0.22302 0.22801 0.23124 0.23648 0.24090 0.24480 0.24729 0.25183 0.26287 0.29399 0.30870 0.33814 0.34685 0.34846 0.34936 0.35005 0.35453 0.35599 0.35610 0.35629 0.35647 0.35710 0.35728 0.35743 0.35763 0.35785 0.35873 0.36314 0.37474 0.38933 0.40337 0.41071 0.41645 0.42599 0.42995 0.43309 0.43576 0.44337 0.44889 0.45837 0.46893 0.47329 0.47641 0.48133 0.48797 0.49272 0.49472 0.50731 0.52712 0.54606 0.57162 0.90802 -7.14907206e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.71210 2.60921 2.33127 2.55469 2.66992 1.91637 2.90327 2.87804 2.06464 2.70216 2.68805 2.68394 2.68733 2.68078 2.59986 2.68128 2.04481 2.58904 2.04976 2.04771 2.06236 2.06428 2.06251 2.60192 2.05033 2.60193 2.05051 2.67487 2.04912 2.04866 2.64666 2.65075 2.63696 2.03771 2.62684 2.05042 2.63338 2.04894 2.63881 2.04849 2.04790 2.08366 2.26718 2.00860 2.00620 1.97109 1.86408 1.92241 1.92061 1.86478 1.92140 2.08954 2.07202 2.12162 2.06768 2.08121 2.13429 2.18278 1.99060 2.10973 2.09057 2.06108 2.13152 2.11184 2.07647 2.09487 2.09700 2.06819 2.11799 2.19094 2.08118 2.01014 1.91613 1.92805 1.91221 1.90218 1.89928 1.90567 2.10661 2.07363 2.10294 2.10676 2.07206 2.10437 2.10364 2.09302 2.08652 2.09613 2.09808 2.08898 2.16156 2.03398 2.08764 2.08373 2.10115 2.09830 2.10020 2.08368 2.09930 2.11401 2.07460 2.09458 2.09977 2.08391 2.09951 2.08101 2.10137 2.10081 -1.29622 2.87337 0.78710 0.06402 -3.09070 -0.04653 -3.14130 -3.13187 0.05654 0.09932 -3.04691 -3.09846 0.03850 2.76693 -0.41833 -1.43506 1.66287 0.65063 -2.53462 3.12101 1.02273 -1.07736 0.97562 -1.12265 3.06044 -1.07525 3.10966 1.00957 -0.00074 -3.14005 3.13766 -0.00165 -0.00152 3.13343 -3.13983 -0.00488 0.00173 -3.14063 3.14007 -0.00229 0.00027 -3.14039 3.13952 -0.00114 0.00073 -3.14150 -3.13850 0.00246 3.13186 -0.00280 0.00424 -3.13043 -3.13380 0.00866 -0.00473 3.13773 0.00239 -3.14009 -3.14014 0.00056 -0.00085 3.14110 3.14152 0.00028 0.00018 -3.14130 -3.14078 0.00093 -0.00012 3.14135 3.14112 -0.00059 3.14119 0.00163 0.00437 -3.13520 -3.14011 0.00106 -0.00294 3.13823 -0.00231 3.14092 3.13726 -0.00270 -0.00062 -3.14089 3.14140 0.00113 -0.00123 -3.14145 3.13872 -0.00150 0.00269 -3.14027 -3.14023 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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-0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00000 0.00005 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00009 0.00017 0.00010 -0.00019 -0.00015 0.00012 0.00016 0.00018 0.00017 -0.00012 -0.00014 -0.00015 -0.00019 -0.00008 -0.00011 -0.00010 -0.00014 0.00014 0.00013 0.00015 0.00011 0.00009 0.00011 0.00016 0.00014 0.00016 -0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00010 0.00001 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00000 0.00002 0.00002 -0.00000 0.00004 0.00003 -0.00003 0.00006 0.00003 0.00013 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 2.71210 2.60921 2.33122 2.55473 2.66991 1.91637 2.90330 2.87804 2.06464 2.70218 2.68802 2.68393 2.68732 2.68077 2.59987 2.68127 2.04481 2.58905 2.04976 2.04770 2.06234 2.06427 2.06250 2.60191 2.05033 2.60192 2.05051 2.67485 2.04912 2.04866 2.64666 2.65077 2.63696 2.03770 2.62683 2.05042 2.63336 2.04893 2.63880 2.04849 2.04789 2.08367 2.26721 2.00854 2.00621 1.97109 1.86413 1.92240 1.92063 1.86473 1.92139 2.08953 2.07201 2.12164 2.06768 2.08121 2.13429 2.18275 1.99061 2.10974 2.09057 2.06112 2.13147 2.11185 2.07646 2.09488 2.09699 2.06818 2.11802 2.19096 2.08117 2.01013 1.91613 1.92804 1.91220 1.90220 1.89930 1.90566 2.10662 2.07362 2.10294 2.10677 2.07206 2.10436 2.10364 2.09302 2.08652 2.09612 2.09808 2.08898 2.16157 2.03398 2.08763 2.08373 2.10113 2.09832 2.10020 2.08368 2.09931 2.11401 2.07460 2.09457 2.09977 2.08393 2.09948 2.08102 2.10138 2.10079 -1.29624 2.87330 0.78701 0.06419 -3.09060 -0.04672 -3.14145 -3.13176 0.05669 0.09950 -3.04674 -3.09859 0.03836 2.76678 -0.41851 -1.43514 1.66275 0.65053 -2.53476 3.12115 1.02286 -1.07721 0.97573 -1.12256 3.06055 -1.07509 3.10980 1.00973 -0.00076 -3.14005 3.13763 -0.00166 -0.00152 3.13333 -3.13982 -0.00497 0.00173 -3.14063 3.14005 -0.00230 0.00030 -3.14034 3.13951 -0.00113 0.00074 -3.14150 -3.13846 0.00249 3.13183 -0.00274 0.00427 -3.13030 -3.13378 0.00869 -0.00476 3.13770 0.00240 -3.14009 -3.14015 0.00054 -0.00084 3.14111 3.14152 0.00028 0.00017 -3.14131 -3.14077 0.00094 -0.00013 3.14135 3.14112 -0.00059 3.14119 0.00161 0.00438 -3.13520 -3.14010 0.00108 -0.00295 3.13824 -0.00231 3.14091 3.13727 -0.00270 -0.00062 -3.14088 3.14138 0.00113 -0.00124 -3.14145 3.13871 -0.00150 0.00271 -3.14027 -3.14023 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.000458 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.428452e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4352 1.3807 1.2337 1.3519 1.4129 1.0141 1.5363 1.523 1.0926 1.4299 1.4225 1.4203 1.4221 1.4186 1.3758 1.4189 1.0821 1.3701 1.0847 1.0836 1.0914 1.0924 1.0914 1.3769 1.085 1.3769 1.0851 1.4155 1.0843 1.0841 1.4006 1.4027 1.3954 1.0783 1.3901 1.085 1.3935 1.0843 1.3964 1.084 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.385 129.8998 115.0841 114.9467 112.9353 106.804 110.1458 110.0429 106.844 110.0881 119.7217 118.7181 121.5599 118.4694 119.2445 122.2859 125.0639 114.053 120.8788 119.7806 118.0909 122.1273 120.9998 118.9729 120.0273 120.1491 118.4988 121.352 125.5316 119.2427 115.1727 109.7864 110.469 109.5616 108.9871 108.8209 109.1871 120.6999 118.8103 120.4899 120.7084 118.7203 120.5713 120.5298 119.9213 119.549 120.0993 120.211 119.6897 123.8482 116.5384 119.6129 119.389 120.3871 120.2238 120.3329 119.3863 120.2809 121.1239 118.8656 120.0105 120.3077 119.3992 120.2931 119.2331 120.3994 120.3674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -74.2681 164.6322 45.0973 3.668 -177.0842 -2.6661 -179.9834 -179.4432 3.2395 5.6903 -174.5751 -177.529 2.2056 158.5335 -23.9684 -82.2229 95.2752 37.2786 -145.2233 178.8205 58.5982 -61.7281 55.899 -64.3233 175.3504 -61.6073 178.1704 57.8441 -0.0423 -179.9118 179.7748 -0.0947 -0.087 179.5321 -179.8988 -0.2796 0.099 -179.9448 179.9126 -0.1312 0.0158 -179.9309 179.8811 -0.0656 0.0416 -179.9945 -179.8227 0.1412 179.4426 -0.1607 0.2429 -179.3603 -179.5535 0.4963 -0.2709 179.7789 0.1371 -179.9141 -179.9168 0.0319 -0.0486 179.9717 179.996 0.0162 0.0101 -179.9833 -179.9532 0.0535 -0.0071 179.9863 179.9727 -0.0339 179.977 0.0932 0.2502 -179.6337 -179.915 0.0609 -0.1686 179.8073 -0.1321 179.9612 179.7519 -0.1547 -0.0353 -179.9596 179.989 0.0647 -0.0704 -179.9916 179.8351 -0.0861 0.1544 -179.9244 -179.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0365209339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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4.728767 5.591024 7.123247 7.731956 8.354759 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1966,2.256,.7147;2.0185,1.3756,-1.9597;1.9108,.6068,.2049;.6013,2.563,-.438;-2.6272,-.276,-.5271;-3.3946,-.4513,.6666;-1.2326,1.3504,.5999;-1.5384,.6393,-.5375;-3.0391,.3037,1.8181;-1.9867,1.1804,1.7898;1.575,1.4344,-.81;1.375,3.8337,-.1121;-2.9747,-1.0309,-1.6788;-4.4771,-1.3681,.6662;-4.0312,-1.9134,-1.6485;-4.7908,-2.0853,-.4665;2.7686,-.5158,.2129;3.5444,-.9126,-.8836;2.8277,-1.251,1.4061;4.3613,-2.0385,-.7729;3.6476,-2.3693,1.5017;4.42,-2.7722,.4104;-.9708,.7456,-1.4526;-3.615,.1763,2.7284;-1.7099,1.7575,2.6641;2.0173,4.101,-.953;1.9945,3.6867,.7755;.6752,4.6511,.0702;-2.3928,-.8997,-2.5851;-5.0538,-1.4944,1.5767;1.4423,.7934,1.0847;-4.2857,-2.4831,-2.5353;-5.6199,-2.7836,-.4579;3.5131,-.3532,-1.8049;2.2275,-.9384,2.2543;4.9578,-2.3385,-1.6272;3.6811,-2.9268,2.4308;5.0587,-3.6447,.4835;-.0404,2.7268,-1.307; 0.3884418 0.1717330 0.1445420 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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.96D-07 NBFU= 583 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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 -2.45862068e-01 8.45803334e-02 1.62241421e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 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 -0.004104678 -0.007883827 0.009119101 -0.005159856 0.002263462 -0.016107659 0.001151431 -0.001606225 0.003164672 -0.003151719 -0.004401388 -0.008038254 -0.002903178 -0.000589639 -0.004083742 0.002757004 0.000314157 0.004486219 0.007268943 0.004240029 0.001782879 -0.001568208 0.001045816 -0.005650218 0.003132706 0.000892325 0.003755789 -0.001800574 -0.002564906 0.003621599 0.004259731 -0.003336122 0.007826800 -0.002603196 -0.004453802 -0.000139714 -0.003102063 -0.000691843 -0.003789543 0.002050897 -0.000318531 0.004421632 0.002427640 0.003512796 -0.003498187 0.003725745 0.003937616 -0.001366499 -0.001560392 0.002272144 0.000326073 -0.000298086 -0.001743698 -0.005573474 0.001856081 -0.000646915 0.005070974 -0.002674064 0.002043326 -0.004154730 -0.000218109 0.002050517 0.004983573 -0.002827449 0.003974230 0.000324764 -0.000673408 -0.000536929 0.000944983 0.000837393 0.000303572 0.000866694 -0.001322783 -0.000963940 -0.000218902 -0.001049191 0.000565442 -0.001887458 -0.000158592 0.001540995 0.001866740 0.002356370 -0.000492282 0.000700156 -0.000868761 -0.000323141 -0.001013381 0.000518813 -0.000191265 0.001213590 0.002107439 -0.001378881 0.000924390 0.000361239 0.000934804 -0.001220260 0.001185568 0.001038363 -0.000032148 0.001281601 -0.001608073 0.000020014 0.000569162 -0.000780420 0.000371145 -0.000698269 0.000563110 -0.001156479 -0.000134383 0.000624890 0.001305624 -0.000838434 0.001171847 0.000153682 -0.000132371 0.001222388 0.000679554 0.016107659 0.003208418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -939.788148710838 -939.788156866876 -0.000008156039 -939.788156876702 -0.000000009825 -939.788156953651 -0.000000076949 -939.788156955840 -0.000000002189 -939.788156957232 -0.000000001392 -939.788156957168 0.000000000064 -939.788156957140 0.000000000028 -939.788156957 8 9.356812288580e+02 -5.497250489820e+03 1.966664439193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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) PT76406.700S 2023-05-30T01:13:40.000 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 O O N C C 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 -0.055921 -0.415893 0.132516 -0.333908 -0.176457 0.490611 -0.115731 0.089447 0.087315 -0.305561 0.206314 -0.617628 -0.300617 -0.275862 -0.328858 -0.289646 -0.211505 0.701068 -0.396542 -0.515296 -0.317767 -0.130978 0.166279 0.163382 0.163977 0.186264 0.179920 0.178681 0.156986 0.159292 0.337611 0.162630 0.162059 0.171846 0.159954 0.165014 0.165590 0.162240 0.239173 -0.00000 -19.16851 -19.11295 -14.36466 -10.29352 -10.24619 -10.24452 -10.23052 -10.19182 -10.18649 -10.18216 -10.18013 -10.17959 -10.17930 -10.17866 -10.17712 -10.17711 -10.17692 -10.17643 -10.17557 -10.17421 -10.17421 -10.16684 -1.08372 -1.05759 -0.95761 -0.88195 -0.85896 -0.83159 -0.79269 -0.77977 -0.75637 -0.75417 -0.73915 -0.72320 -0.67087 -0.64742 -0.62782 -0.62023 -0.61255 -0.60114 -0.57502 -0.55568 -0.54784 -0.52236 -0.51462 -0.50593 -0.48759 -0.46874 -0.46191 -0.46035 -0.44990 -0.44680 -0.44304 -0.43823 -0.42561 -0.42436 -0.41816 -0.41400 -0.40526 -0.39727 -0.38888 -0.38151 -0.37640 -0.37280 -0.36863 -0.35635 -0.35224 -0.34634 -0.33492 -0.32337 -0.31910 -0.29418 -0.27747 -0.26444 -0.24328 -0.23754 -0.22131 -0.04945 -0.03529 -0.02099 -0.02023 0.00316 0.00532 0.01481 0.01759 0.01882 0.02313 0.03119 0.03361 0.03726 0.04103 0.04462 0.05036 0.05298 0.05626 0.06002 0.06051 0.06399 0.06948 0.07226 0.07671 0.08178 0.08199 0.08570 0.08600 0.09328 0.09805 0.09934 0.10574 0.10951 0.11060 0.11337 0.11730 0.12393 0.12487 0.12863 0.13266 0.13576 0.13872 0.13994 0.14416 0.14759 0.15108 0.15292 0.15967 0.16383 0.16470 0.16927 0.17190 0.17647 0.17812 0.18129 0.18190 0.18529 0.18823 0.19231 0.19449 0.19619 0.19898 0.20183 0.20229 0.20573 0.20730 0.20899 0.21006 0.21341 0.21454 0.21755 0.22459 0.22504 0.22843 0.22956 0.23325 0.23395 0.23644 0.24023 0.24209 0.24361 0.24802 0.24998 0.25320 0.25623 0.25888 0.26187 0.26542 0.26738 0.27147 0.27349 0.28113 0.28574 0.28785 0.29045 0.29343 0.29551 0.29664 0.29975 0.30120 0.31107 0.31252 0.31408 0.31733 0.31963 0.32376 0.32704 0.33259 0.33609 0.33868 0.34368 0.35022 0.35461 0.35626 0.36305 0.36983 0.37351 0.37503 0.38250 0.39750 0.40087 0.40692 0.40842 0.42061 0.43565 0.45463 0.46177 0.47415 0.47606 0.48084 0.49023 0.50261 0.50534 0.50963 0.52280 0.52937 0.53269 0.53515 0.53947 0.54469 0.54698 0.55039 0.55419 0.55627 0.55986 0.56350 0.56971 0.57429 0.57518 0.58168 0.58677 0.58965 0.59318 0.60350 0.61146 0.61287 0.61628 0.62122 0.63078 0.63686 0.64031 0.64488 0.65263 0.65957 0.66152 0.67352 0.67658 0.68536 0.69121 0.69579 0.70199 0.70796 0.70991 0.71300 0.71691 0.72158 0.72506 0.72565 0.73194 0.73898 0.74309 0.74585 0.75296 0.75338 0.75444 0.76620 0.77292 0.77921 0.78477 0.79287 0.80275 0.81719 0.82478 0.82729 0.83534 0.84022 0.84569 0.85176 0.86053 0.86089 0.86969 0.87152 0.88450 0.89147 0.90149 0.90945 0.91591 0.92309 0.92882 0.93118 0.93472 0.94216 0.94707 0.96000 0.97957 0.98591 0.99591 0.99666 1.00784 1.01216 1.02525 1.02812 1.03960 1.04504 1.05181 1.05685 1.06409 1.07242 1.07878 1.07985 1.09624 1.10547 1.10894 1.11807 1.12360 1.12981 1.13768 1.14066 1.14785 1.15758 1.16694 1.18906 1.20640 1.21724 1.23388 1.24405 1.27045 1.28001 1.31720 1.32117 1.33252 1.33915 1.34080 1.34953 1.35951 1.39390 1.42124 1.43052 1.47559 1.48044 1.48979 1.49434 1.49796 1.50160 1.50864 1.51460 1.52006 1.52374 1.52623 1.54058 1.55084 1.55956 1.56454 1.56719 1.57038 1.57121 1.57514 1.58451 1.59595 1.59977 1.60604 1.61167 1.61865 1.63601 1.65768 1.65919 1.66224 1.67042 1.67379 1.68687 1.69936 1.70406 1.71269 1.73757 1.74666 1.74788 1.74963 1.76082 1.76483 1.77826 1.78047 1.78949 1.79849 1.80869 1.82559 1.83188 1.84068 1.85704 1.86661 1.87097 1.88347 1.88842 1.89865 1.90405 1.91098 1.91970 1.92435 1.92898 1.93028 1.94866 1.95087 1.95394 1.96616 1.97468 1.97592 1.97995 1.98793 2.00052 2.01577 2.02050 2.02847 2.03333 2.04100 2.05253 2.07066 2.08252 2.08962 2.10682 2.11149 2.11959 2.14454 2.15340 2.16389 2.17821 2.19472 2.20430 2.22692 2.24641 2.25505 2.27218 2.29347 2.32900 2.34810 2.36049 2.36492 2.38860 2.39871 2.40812 2.40887 2.41511 2.42145 2.43340 2.45996 2.46529 2.46766 2.48743 2.49896 2.51053 2.55526 2.55983 2.57685 2.59154 2.60403 2.62929 2.63847 2.65246 2.65597 2.66651 2.67431 2.69142 2.70049 2.70168 2.70400 2.71040 2.72174 2.72884 2.73634 2.74153 2.75381 2.76084 2.76377 2.76830 2.77056 2.77692 2.78316 2.78743 2.78820 2.79777 2.80599 2.80783 2.81672 2.82756 2.83899 2.84688 2.85011 2.85749 2.87741 2.89008 2.89754 2.90830 2.91594 2.92117 2.93463 2.93579 2.93645 2.94458 2.96707 2.98561 3.03807 3.05851 3.06323 3.06941 3.07887 3.08240 3.10597 3.11293 3.15970 3.17957 3.19983 3.21180 3.23954 3.25711 3.31884 3.33883 3.34179 3.35078 3.36035 3.36844 3.38594 3.39255 3.44364 3.45417 3.47501 3.48994 3.52771 3.53399 3.54658 3.55842 3.61660 3.62275 3.64898 3.66914 3.69533 3.74692 3.82313 3.82611 3.90034 3.93577 3.95059 3.99760 4.03864 4.04284 4.05289 4.06748 4.07463 4.14856 4.15738 4.17381 4.19859 4.21643 4.23488 4.28928 4.42083 4.82421 4.83652 4.84738 4.85202 5.05486 5.11029 5.14749 5.28201 5.43653 5.76951 5.85855 23.56635 23.62458 23.80255 23.81789 23.89571 23.91172 23.94687 23.95391 23.95677 23.97573 23.98117 24.00917 24.06586 24.09880 24.11945 24.12405 24.18870 24.19231 24.19332 35.63969 49.96871 50.02487 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 O O N C C 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 -0.076100 -0.433508 0.100313 -0.365871 -0.176360 0.442476 -0.107496 0.049454 0.076622 -0.298387 0.265045 -0.582653 -0.274869 -0.250884 -0.324183 -0.291040 -0.171812 0.693524 -0.366615 -0.549675 -0.340973 -0.137034 0.171271 0.166015 0.166390 0.187009 0.181014 0.179437 0.159322 0.161514 0.340470 0.165035 0.164385 0.175011 0.163650 0.167355 0.167954 0.164548 0.239646 -0.00000 -4.29016215e-01 -1.15381023e-01 1.58943870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0905 -0.2933 4.0400 4.1948 -126.9966 -121.3384 -123.8690 -0.4432 4.7975 3.0933 -2.9286 2.7296 0.1990 -0.4432 4.7975 3.0933 -15.0777 36.5651 30.8436 24.6795 -68.8822 24.2215 -23.1724 -17.1940 -1.0575 -0.0591 -7043.5786 -2540.4300 -1119.9754 58.5714 -166.3867 -5.3070 -37.0462 17.2974 46.0611 -1424.2087 -1289.4468 -618.3021 51.4514 59.8397 -30.2472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -939.788157 6.162E-9 7.346E-6 -2.1761788,2.2311107,-0.054932,-0.1667963,-3.5796676,-2.2045226 C01 [X(C19H17N1O2)] 0.4287452 0.044 1.5930865 0.000000101 -0.000000753 -0.000000998 0.000016280 -0.000010729 0.000034842 -0.000018375 0.000000628 0.000014095 0.000000447 -0.000007383 0.000008259 -0.000014604 -0.000007165 -0.000008128 0.000004224 0.000000377 0.000012314 0.000012070 0.000004884 0.000007416 0.000014139 0.000007908 -0.000003256 0.000002146 0.000008473 -0.000007039 -0.000003209 0.000001554 0.000002528 -0.000003656 0.000004768 -0.000041795 -0.000003670 -0.000006565 -0.000001592 0.000005310 0.000002849 0.000002608 -0.000003510 0.000001866 -0.000005443 -0.000001284 -0.000000664 0.000001530 -0.000002903 0.000002936 -0.000003924 0.000007022 -0.000005249 -0.000007407 -0.000003843 -0.000000478 -0.000003159 -0.000003171 0.000005769 0.000006709 -0.000000861 -0.000001416 0.000004131 -0.000000946 -0.000005159 -0.000004773 0.000001357 -0.000005665 -0.000008148 -0.000006486 -0.000002960 0.000004685 0.000000659 0.000006842 0.000000327 -0.000000040 0.000003944 -0.000000130 0.000005795 -0.000002163 0.000006673 0.000004742 -0.000000869 0.000001591 0.000001239 0.000001710 0.000006373 -0.000000155 -0.000001356 -0.000000417 -0.000000629 0.000005182 -0.000001820 0.000004659 0.000000723 -0.000004857 -0.000001455 0.000000075 -0.000002273 -0.000002172 0.000002751 -0.000003165 0.000001250 -0.000003738 0.000002800 -0.000001456 0.000001484 -0.000003747 -0.000001741 -0.000003620 -0.000001528 -0.000004107 0.000003438 -0.000004432 -0.000001760 -0.000002380 -0.000002200 -0.000001406 0.000000149 0.000003350 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1773,-2.2914,.6212;-2.0368,-1.2911,-2.0116;-1.929,-.6198,.1852;-.6205,-2.5461,-.5442;2.6096,.2921,-.5058;3.3769,.4134,.6947;1.2139,-1.3822,.5472;1.5203,-.6212,-.5572;3.0207,-.392,1.8113;1.9677,-1.266,1.7436;-1.5935,-1.4014,-.8656;-1.3951,-3.8296,-.2756;2.9578,1.0975,-1.6226;4.4599,1.3288,.7355;4.0148,1.9771,-1.5526;4.7742,2.0956,-.364;-2.7862,.5018,.2432;-3.5615,.9477,-.8346;-2.8451,1.1829,1.468;-4.3778,2.068,-.6739;-3.6644,2.2964,1.6133;-4.4364,2.7481,.541;.9528,-.6861,-1.4763;3.5965,-.3057,2.7264;1.6905,-1.8814,2.5912;-2.0373,-4.0588,-1.1277;-2.0146,-3.7221,.6177;-.6957,-4.6548,-.1298;2.376,1.0073,-2.534;5.0365,1.4139,1.6508;-1.4608,-.8458,1.0559;4.2698,2.5857,-2.4131;5.6038,2.7924,-.3241;-3.5304,.4299,-1.78;-2.2453,.8325,2.3015;-4.9739,2.4062,-1.514;-3.6977,2.8118,2.5664;-5.0745,3.6168,.6529;.0212,-2.6713,-1.4196; Gaussian 16 GINC-BELVIS25 APULGAR Optimization naproanilide CONF30 water EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1773,-2.2914,.6212;-2.0368,-1.2911,-2.0116;-1.929,-.6198,.1852;-.6205,-2.5461,-.5442;2.6096,.2921,-.5058;3.3769,.4134,.6947;1.2139,-1.3822,.5472;1.5203,-.6212,-.5572;3.0207,-.392,1.8113;1.9677,-1.266,1.7436;-1.5935,-1.4014,-.8656;-1.3951,-3.8296,-.2756;2.9578,1.0975,-1.6226;4.4599,1.3288,.7355;4.0148,1.9771,-1.5526;4.7742,2.0956,-.364;-2.7862,.5018,.2432;-3.5615,.9477,-.8346;-2.8451,1.1829,1.468;-4.3778,2.068,-.6739;-3.6644,2.2964,1.6133;-4.4364,2.7481,.541;.9528,-.6861,-1.4763;3.5965,-.3057,2.7264;1.6905,-1.8814,2.5912;-2.0373,-4.0588,-1.1277;-2.0146,-3.7221,.6177;-.6957,-4.6548,-.1298;2.376,1.0073,-2.534;5.0365,1.4139,1.6508;-1.4608,-.8458,1.0559;4.2698,2.5857,-2.4131;5.6038,2.7924,-.3241;-3.5304,.4299,-1.78;-2.2453,.8325,2.3015;-4.9739,2.4062,-1.514;-3.6977,2.8118,2.5664;-5.0745,3.6168,.6529;.0212,-2.6713,-1.4196; Optimization naproanilide CONF30 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussian/water/CONF30/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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4352 1.3807 1.2337 1.3519 1.4129 1.0141 1.5363 1.523 1.0926 1.4299 1.4225 1.4203 1.4221 1.4186 1.3758 1.4189 1.0821 1.3701 1.0847 1.0836 1.0914 1.0924 1.0914 1.3769 1.085 1.3769 1.0851 1.4155 1.0843 1.0841 1.4006 1.4027 1.3954 1.0783 1.3901 1.085 1.3935 1.0843 1.3964 1.084 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.385 129.8998 115.0841 114.9467 112.9353 106.804 110.1458 110.0429 106.844 110.0881 119.7217 118.7181 121.5599 118.4694 119.2445 122.2859 125.0639 114.053 120.8788 119.7806 118.0909 122.1273 120.9998 118.9729 120.0273 120.1491 118.4988 121.352 125.5316 119.2427 115.1727 109.7864 110.469 109.5616 108.9871 108.8209 109.1871 120.6999 118.8103 120.4899 120.7084 118.7203 120.5713 120.5298 119.9213 119.549 120.0993 120.211 119.6897 123.8482 116.5384 119.6129 119.389 120.3871 120.2238 120.3329 119.3863 120.2809 121.1239 118.8656 120.0105 120.3077 119.3992 120.2931 119.2331 120.3994 120.3674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -74.2681 164.6322 45.0973 3.668 -177.0842 -2.6661 -179.9834 -179.4432 3.2395 5.6903 -174.5751 -177.529 2.2056 158.5335 -23.9684 -82.2229 95.2752 37.2786 -145.2233 178.8205 58.5982 -61.7281 55.899 -64.3233 175.3504 -61.6073 178.1704 57.8441 -0.0423 -179.9118 179.7748 -0.0947 -0.087 179.5321 -179.8988 -0.2796 0.099 -179.9448 179.9126 -0.1312 0.0158 -179.9309 179.8811 -0.0656 0.0416 -179.9945 -179.8227 0.1412 179.4426 -0.1607 0.2429 -179.3603 -179.5535 0.4963 -0.2709 179.7789 0.1371 -179.9141 -179.9168 0.0319 -0.0486 179.9717 179.996 0.0162 0.0101 -179.9833 -179.9532 0.0535 -0.0071 179.9863 179.9727 -0.0339 179.977 0.0932 0.2502 -179.6337 -179.915 0.0609 -0.1686 179.8073 -0.1321 179.9612 179.7519 -0.1547 -0.0353 -179.9596 179.989 0.0647 -0.0704 -179.9916 179.8351 -0.0861 0.1544 -179.9244 -179.922 -0.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00238 0.00281 0.00564 0.00805 0.01393 0.01486 0.01544 0.01588 0.01680 0.01711 0.01748 0.01839 0.01847 0.01904 0.02083 0.02226 0.02252 0.02262 0.02354 0.02362 0.02449 0.02470 0.02599 0.02637 0.02683 0.02779 0.02846 0.02865 0.02930 0.03182 0.03960 0.04368 0.04441 0.04854 0.06225 0.06852 0.10697 0.10812 0.11069 0.11182 0.11481 0.11779 0.11800 0.12091 0.12120 0.12186 0.12336 0.12449 0.12555 0.13313 0.13650 0.14656 0.17347 0.17528 0.17730 0.18298 0.18592 0.18869 0.19034 0.19305 0.19325 0.19676 0.20212 0.20416 0.21080 0.21530 0.22987 0.25715 0.26971 0.27188 0.28993 0.30514 0.31478 0.32185 0.33700 0.33952 0.34127 0.34382 0.34592 0.34757 0.35361 0.35484 0.35536 0.35639 0.35661 0.35734 0.35772 0.35871 0.35931 0.35969 0.36265 0.36524 0.38042 0.39157 0.39770 0.40238 0.41307 0.42813 0.42859 0.44833 0.45243 0.45883 0.46506 0.47585 0.49400 0.49950 0.50378 0.53396 0.54260 0.73185 Angle between quadratic step and forces= 76.86 degrees. 1 2 0.00037584 0.00000008 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.71210 2.60921 2.33127 2.55469 2.66992 1.91637 2.90327 2.87804 2.06464 2.70216 2.68805 2.68394 2.68733 2.68078 2.59986 2.68128 2.04481 2.58904 2.04976 2.04771 2.06236 2.06428 2.06251 2.60192 2.05033 2.60193 2.05051 2.67487 2.04912 2.04866 2.64666 2.65075 2.63696 2.03771 2.62684 2.05042 2.63338 2.04894 2.63881 2.04849 2.04790 2.08366 2.26718 2.00860 2.00620 1.97109 1.86408 1.92241 1.92061 1.86478 1.92140 2.08954 2.07202 2.12162 2.06768 2.08121 2.13429 2.18278 1.99060 2.10973 2.09057 2.06108 2.13152 2.11184 2.07647 2.09487 2.09700 2.06819 2.11799 2.19094 2.08118 2.01014 1.91613 1.92805 1.91221 1.90218 1.89928 1.90567 2.10661 2.07363 2.10294 2.10676 2.07206 2.10437 2.10364 2.09302 2.08652 2.09613 2.09808 2.08898 2.16156 2.03398 2.08764 2.08373 2.10115 2.09830 2.10020 2.08368 2.09930 2.11401 2.07460 2.09458 2.09977 2.08391 2.09951 2.08101 2.10137 2.10081 -1.29622 2.87337 0.78710 0.06402 -3.09070 -0.04653 -3.14130 -3.13187 0.05654 0.09932 -3.04691 -3.09846 0.03850 2.76693 -0.41833 -1.43506 1.66287 0.65063 -2.53462 3.12101 1.02273 -1.07736 0.97562 -1.12265 3.06044 -1.07525 3.10966 1.00957 -0.00074 -3.14005 3.13766 -0.00165 -0.00152 3.13343 -3.13983 -0.00488 0.00173 -3.14063 3.14007 -0.00229 0.00027 -3.14039 3.13952 -0.00114 0.00073 -3.14150 -3.13850 0.00246 3.13186 -0.00280 0.00424 -3.13043 -3.13380 0.00866 -0.00473 3.13773 0.00239 -3.14009 -3.14014 0.00056 -0.00085 3.14110 3.14152 0.00028 0.00018 -3.14130 -3.14078 0.00093 -0.00012 3.14135 3.14112 -0.00059 3.14119 0.00163 0.00437 -3.13520 -3.14011 0.00106 -0.00294 3.13823 -0.00231 3.14092 3.13726 -0.00270 -0.00062 -3.14089 3.14140 0.00113 -0.00123 -3.14145 3.13872 -0.00150 0.00269 -3.14027 -3.14023 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00002 -0.00000 0.00004 -0.00000 0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00018 0.00012 0.00012 -0.00012 -0.00015 -0.00050 -0.00044 0.00026 0.00033 0.00067 0.00063 -0.00010 -0.00014 -0.00029 -0.00035 -0.00022 -0.00028 -0.00026 -0.00031 0.00019 0.00017 0.00018 0.00015 0.00013 0.00014 0.00020 0.00018 0.00020 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00009 0.00001 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00008 0.00002 0.00011 0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00002 -0.00000 0.00004 -0.00000 0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00018 0.00012 0.00012 -0.00012 -0.00015 -0.00050 -0.00044 0.00026 0.00033 0.00067 0.00063 -0.00010 -0.00014 -0.00029 -0.00035 -0.00022 -0.00028 -0.00026 -0.00031 0.00019 0.00017 0.00018 0.00015 0.00013 0.00014 0.00020 0.00018 0.00020 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00009 0.00001 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00008 0.00002 0.00011 0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 -0.00003 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6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1655.1412817938 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363498427 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.582525 0.000000 2.724131 2.299552 0.000000 1.435183 2.394583 2.440250 0.000000 3.722963 5.134501 4.680636 4.300109 0.000000 4.190306 6.287898 5.429563 5.125779 1.429922 0.000000 1.380734 4.137902 3.254234 2.431220 2.420781 2.815126 0.000000 2.445776 3.900862 3.528316 2.879013 1.422456 2.466763 1.375789 0.000000 3.620535 6.403146 5.214926 4.842193 2.450639 1.422076 2.417223 2.813085 0.000000 2.348744 5.489801 4.246267 3.684001 2.810549 2.430287 1.418872 2.430985 1.370063 0.000000 2.477620 1.233654 1.351885 1.536347 4.545784 5.516683 3.142901 3.224883 5.429128 4.416874 0.000000 2.375513 3.141605 3.286385 1.522991 5.751473 6.458886 3.670615 4.344301 5.972526 4.685922 2.506731 0.000000 4.924456 5.550023 5.486185 5.219543 1.420279 2.452255 3.728041 2.481001 3.743519 4.230527 5.247145 6.711119 0.000000 5.608847 7.524465 6.702140 6.516421 2.457462 1.418607 4.233432 3.756998 2.487947 3.736315 6.830971 7.868471 2.805422 0.000000 6.137737 6.892990 6.715118 6.554616 2.430999 2.811184 4.851766 3.736920 4.232852 5.057002 6.583308 8.038423 1.376876 2.419538 0.000000 6.430214 7.782930 7.253187 7.119099 2.821031 2.429645 5.059815 4.243388 3.741011 4.859906 7.282122 8.554341 2.424754 1.376880 1.415478 0.000000 4.089900 2.976572 1.412861 3.820997 5.451638 6.180302 4.432014 4.521955 6.080950 5.289273 2.504822 4.578821 6.068763 7.309820 7.187165 7.750468 0.000000 5.156527 2.953307 2.482351 4.576059 6.214580 7.125035 5.490178 5.325707 7.219464 6.489988 3.064660 5.275281 6.568464 8.182564 7.679543 8.427570 1.400552 0.000000 4.682180 4.345295 2.394735 4.785773 5.868843 6.316902 4.889081 5.139369 6.083206 5.407070 3.700138 5.501687 6.575122 7.343107 7.537402 7.889441 1.402718 2.422954 0.000000 6.436610 4.307314 3.736112 5.951766 7.211522 8.046481 6.682909 6.483259 8.183183 7.564703 4.452575 6.620929 7.460066 8.979880 8.438926 9.157312 2.413894 1.395419 2.778477 0.000000 6.065566 5.353465 3.681819 6.113157 6.918931 7.346399 6.202162 6.332869 7.208128 6.665487 4.909979 6.800491 7.467394 8.228728 8.312338 8.669544 2.422672 2.796855 1.390061 2.406752 0.000000 6.832936 5.346850 4.213838 6.615690 7.534845 8.156080 6.998925 6.931113 8.190326 7.653217 5.222925 7.292677 7.879019 9.010920 8.740661 9.277931 2.803154 2.428855 2.416878 1.393523 1.396396 0.000000 2.752766 3.096826 3.327147 2.608415 2.154944 3.434900 2.155702 1.082069 3.894922 3.425451 2.714517 4.103180 2.687520 4.609948 4.058859 4.855736 4.283495 4.843586 5.156195 6.053460 6.305582 6.701260 0.000000 4.479422 7.426530 6.089971 5.787897 3.431975 2.166382 3.403656 3.897766 1.084685 2.130945 6.406213 6.807773 4.614208 2.716795 4.867956 4.087117 6.896210 8.092531 6.730047 8.988064 7.792981 8.867285 4.979601 0.000000 2.517660 5.952044 4.525641 3.951416 3.893654 3.421579 2.157448 3.395599 2.143856 1.083600 4.792164 4.640572 5.313806 4.628075 6.120678 5.836092 5.588728 6.879214 5.587770 7.942421 6.861870 7.948219 4.303209 2.476681 0.000000 3.329738 2.905409 3.682636 2.153104 6.396179 7.255064 4.532037 4.979873 6.904048 5.664301 2.706873 1.091352 7.196102 8.643591 8.558093 9.211779 4.820671 5.241524 5.904722 6.574238 7.109816 7.407689 4.520773 7.789697 5.698049 0.000000 2.617574 3.580935 3.133440 2.162486 6.225718 6.795386 3.987876 4.846823 6.153725 4.812418 2.786183 1.092369 7.278221 8.212501 8.575848 8.994324 4.310066 5.129190 5.046990 6.385693 6.319479 6.909005 4.733654 6.899495 4.583762 1.777659 0.000000 2.629088 4.080918 4.230983 2.150309 5.961406 6.553872 3.848969 4.622051 5.979185 4.699749 3.454240 1.091431 6.976092 7.945608 8.258077 8.691549 5.576699 6.332219 6.422767 7.684321 7.757013 8.321388 4.503441 6.745042 4.559578 1.775055 1.779934 0.000000 5.066640 5.002866 5.345541 5.056241 2.163244 3.432036 4.068651 2.700326 4.610272 4.861261 4.933874 6.535897 1.084987 3.890408 2.142182 3.412351 5.883637 6.176230 6.580768 7.085134 7.439680 7.674271 2.451936 5.557451 5.923049 6.864470 7.181786 6.875697 0.000000 6.196828 8.411978 7.402881 7.245832 3.434957 2.160839 4.863017 4.623930 2.711231 4.075275 7.629933 8.518871 3.890487 1.085082 3.409257 2.143118 8.000547 8.962181 7.887097 9.719094 8.745634 9.630530 5.555636 2.487554 4.789543 9.365330 8.784332 8.535705 4.975471 0.000000 2.227572 3.152665 1.014102 2.481431 4.505782 5.011951 2.774969 3.397007 4.567295 3.521987 2.004599 3.268090 5.520392 6.315593 6.689942 7.038733 2.057474 3.347162 2.490353 4.471093 3.878173 4.694179 3.501857 5.353374 3.655185 3.927286 2.961724 4.061978 5.571570 6.904738 0.000000 7.052776 7.413792 7.446628 7.331050 3.413927 3.895483 5.817793 4.613940 5.317199 6.116634 7.257498 8.821405 2.135663 3.395552 1.084349 2.166400 7.822197 8.155044 8.225120 8.835972 8.902133 9.195148 4.752380 5.935381 7.186928 9.251055 9.405767 9.071668 2.468271 4.298371 7.526579 0.000000 7.495636 8.826147 8.285274 8.203073 3.905057 3.414142 6.120282 5.327455 4.623054 5.828074 8.347632 9.635241 3.399978 2.138521 2.167709 1.084103 8.715583 9.363045 8.785521 10.013955 9.481514 10.077457 5.921068 4.788868 6.757044 10.294220 10.068049 9.756129 4.299805 2.474271 8.065316 2.487203 0.000000 5.188289 2.290486 2.743761 4.341799 6.272348 7.337247 5.586362 5.301825 7.515912 6.746913 2.818034 4.996659 6.524329 8.425014 7.705500 8.587546 2.156886 1.078308 3.403839 2.150535 3.875136 3.403211 4.630006 8.464111 7.190772 4.775271 5.028462 6.050836 5.982273 9.280625 3.735339 8.117357 9.546414 0.000000 4.295418 4.812010 2.586098 4.706668 5.634097 5.862286 4.466347 4.946230 5.428630 4.739654 3.930074 5.394374 6.522316 6.903539 7.439955 7.614090 2.153741 3.403080 1.085038 3.863503 2.151891 3.401462 5.177418 5.966769 4.789490 5.977180 4.861315 6.198573 6.690948 7.333910 2.232375 8.230924 8.505478 4.297907 0.000000 7.291167 4.748038 4.616828 6.664643 7.936997 8.864855 7.542470 7.228765 9.099477 8.501929 5.132740 7.295667 8.039663 9.758004 8.998986 9.820652 3.391203 2.140933 3.862702 1.084250 3.392234 2.151490 6.685048 9.939176 8.924695 7.111130 7.131385 8.371123 7.551076 10.545564 5.433356 9.289095 10.651433 2.461710 4.947716 0.000000 6.696432 6.367943 4.535942 6.917568 7.454555 7.701040 6.766915 6.983611 7.481423 7.028722 5.827336 7.582080 8.048763 8.491142 8.783286 8.993055 3.400671 3.880833 2.141672 3.393426 1.084017 2.156878 7.085683 7.934109 7.145592 7.975486 7.022980 8.487155 8.133936 8.892673 4.545726 9.398355 9.740334 4.959124 2.469325 4.294566 0.000000 7.905035 6.357262 5.297366 7.697600 8.452366 9.038253 8.034020 7.932016 9.107399 8.638560 6.293322 8.357639 8.720230 9.805505 9.495669 10.017292 3.886850 3.409734 3.399789 2.155149 2.157400 1.083699 7.705689 9.740236 8.930446 8.444523 7.951344 9.391811 8.513289 10.396224 5.756415 9.888381 10.754558 4.296466 4.298273 2.484202 2.491056 0.000000 2.081714 2.547702 3.253787 1.092563 4.039410 5.024624 2.636713 2.682150 4.962891 3.971065 2.127636 2.157828 4.782177 6.351969 6.129819 6.813884 4.551362 5.125911 5.604357 6.509054 6.889173 7.285869 2.193665 5.963887 4.415535 2.499546 3.065763 2.472149 4.507737 7.160273 3.414179 6.831882 7.887812 4.728767 5.591024 7.123247 7.731956 8.354759 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1966,2.256,.7147;2.0185,1.3756,-1.9597;1.9108,.6068,.2049;.6013,2.563,-.438;-2.6272,-.276,-.5271;-3.3946,-.4513,.6666;-1.2326,1.3504,.5999;-1.5384,.6393,-.5375;-3.0391,.3037,1.8181;-1.9867,1.1804,1.7898;1.575,1.4344,-.81;1.375,3.8337,-.1121;-2.9747,-1.0309,-1.6788;-4.4771,-1.3681,.6662;-4.0312,-1.9134,-1.6485;-4.7908,-2.0853,-.4665;2.7686,-.5158,.2129;3.5444,-.9126,-.8836;2.8277,-1.251,1.4061;4.3613,-2.0385,-.7729;3.6476,-2.3693,1.5017;4.42,-2.7722,.4104;-.9708,.7456,-1.4526;-3.615,.1763,2.7284;-1.7099,1.7575,2.6641;2.0173,4.101,-.953;1.9945,3.6867,.7755;.6752,4.6511,.0702;-2.3928,-.8997,-2.5851;-5.0538,-1.4944,1.5767;1.4423,.7934,1.0847;-4.2857,-2.4831,-2.5353;-5.6199,-2.7836,-.4579;3.5131,-.3532,-1.8049;2.2275,-.9384,2.2543;4.9578,-2.3385,-1.6272;3.6811,-2.9268,2.4308;5.0587,-3.6447,.4835;-.0404,2.7268,-1.307; 0.3884418 0.1717330 0.1445420 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= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.96D-07 NBFU= 583 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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.788156957179 -939.788156957 1 9.356812310472e+02 -5.497250495219e+03 1.966664442403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12036 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 3.17D+02 8.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 4.85D+01 8.68D-01. 117 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.51D-01 6.18D-02. 117 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.15D-03 2.40D-03. 117 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 1.98D-06 8.75D-05. 111 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 3.29D-09 3.08D-06. 42 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 5.11D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 6.59D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.100 35.729 365.217 -8.775 14.917 376.532 356.064 40.803 375.870 -14.364 20.482 412.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81561S 2023-05-30T03:06:59.000 -19.16851 -19.11295 -14.36466 -10.29352 -10.24619 -10.24452 -10.23052 -10.19182 -10.18649 -10.18216 -10.18013 -10.17959 -10.17930 -10.17866 -10.17712 -10.17711 -10.17692 -10.17643 -10.17557 -10.17421 -10.17421 -10.16684 -1.08372 -1.05759 -0.95761 -0.88195 -0.85896 -0.83159 -0.79269 -0.77977 -0.75637 -0.75417 -0.73915 -0.72320 -0.67087 -0.64742 -0.62782 -0.62023 -0.61255 -0.60114 -0.57502 -0.55568 -0.54784 -0.52236 -0.51462 -0.50593 -0.48759 -0.46874 -0.46191 -0.46035 -0.44990 -0.44680 -0.44304 -0.43823 -0.42561 -0.42436 -0.41816 -0.41400 -0.40526 -0.39727 -0.38888 -0.38151 -0.37640 -0.37280 -0.36863 -0.35635 -0.35224 -0.34634 -0.33492 -0.32337 -0.31910 -0.29418 -0.27747 -0.26444 -0.24328 -0.23754 -0.22131 -0.04945 -0.03529 -0.02099 -0.02023 0.00316 0.00532 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35.63969 49.96871 50.02487 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 O O N C C 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 -0.076101 -0.433509 0.100312 -0.365870 -0.176360 0.442476 -0.107496 0.049454 0.076621 -0.298387 0.265046 -0.582653 -0.274869 -0.250884 -0.324183 -0.291040 -0.171812 0.693525 -0.366614 -0.549675 -0.340974 -0.137034 0.171271 0.166015 0.166390 0.187009 0.181014 0.179437 0.159322 0.161514 0.340469 0.165035 0.164385 0.175011 0.163650 0.167355 0.167954 0.164548 0.239646 -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 N C C C C C C C C C C C C C C C C C C C -0.076101 -0.433509 0.440782 -0.126224 -0.176360 0.442476 -0.107496 0.220725 0.242636 -0.131997 0.265046 -0.035193 -0.115546 -0.089369 -0.159148 -0.126655 -0.171812 0.868535 -0.202964 -0.382320 -0.173020 0.027515 -0.00000 -4.29016389e-01 -1.15379468e-01 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Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 274.2087999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF30 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1655.1412817938 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363498427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.582525 0.000000 2.724131 2.299552 0.000000 1.435183 2.394583 2.440250 0.000000 3.722963 5.134501 4.680636 4.300109 0.000000 4.190306 6.287898 5.429563 5.125779 1.429922 0.000000 1.380734 4.137902 3.254234 2.431220 2.420781 2.815126 0.000000 2.445776 3.900862 3.528316 2.879013 1.422456 2.466763 1.375789 0.000000 3.620535 6.403146 5.214926 4.842193 2.450639 1.422076 2.417223 2.813085 0.000000 2.348744 5.489801 4.246267 3.684001 2.810549 2.430287 1.418872 2.430985 1.370063 0.000000 2.477620 1.233654 1.351885 1.536347 4.545784 5.516683 3.142901 3.224883 5.429128 4.416874 0.000000 2.375513 3.141605 3.286385 1.522991 5.751473 6.458886 3.670615 4.344301 5.972526 4.685922 2.506731 0.000000 4.924456 5.550023 5.486185 5.219543 1.420279 2.452255 3.728041 2.481001 3.743519 4.230527 5.247145 6.711119 0.000000 5.608847 7.524465 6.702140 6.516421 2.457462 1.418607 4.233432 3.756998 2.487947 3.736315 6.830971 7.868471 2.805422 0.000000 6.137737 6.892990 6.715118 6.554616 2.430999 2.811184 4.851766 3.736920 4.232852 5.057002 6.583308 8.038423 1.376876 2.419538 0.000000 6.430214 7.782930 7.253187 7.119099 2.821031 2.429645 5.059815 4.243388 3.741011 4.859906 7.282122 8.554341 2.424754 1.376880 1.415478 0.000000 4.089900 2.976572 1.412861 3.820997 5.451638 6.180302 4.432014 4.521955 6.080950 5.289273 2.504822 4.578821 6.068763 7.309820 7.187165 7.750468 0.000000 5.156527 2.953307 2.482351 4.576059 6.214580 7.125035 5.490178 5.325707 7.219464 6.489988 3.064660 5.275281 6.568464 8.182564 7.679543 8.427570 1.400552 0.000000 4.682180 4.345295 2.394735 4.785773 5.868843 6.316902 4.889081 5.139369 6.083206 5.407070 3.700138 5.501687 6.575122 7.343107 7.537402 7.889441 1.402718 2.422954 0.000000 6.436610 4.307314 3.736112 5.951766 7.211522 8.046481 6.682909 6.483259 8.183183 7.564703 4.452575 6.620929 7.460066 8.979880 8.438926 9.157312 2.413894 1.395419 2.778477 0.000000 6.065566 5.353465 3.681819 6.113157 6.918931 7.346399 6.202162 6.332869 7.208128 6.665487 4.909979 6.800491 7.467394 8.228728 8.312338 8.669544 2.422672 2.796855 1.390061 2.406752 0.000000 6.832936 5.346850 4.213838 6.615690 7.534845 8.156080 6.998925 6.931113 8.190326 7.653217 5.222925 7.292677 7.879019 9.010920 8.740661 9.277931 2.803154 2.428855 2.416878 1.393523 1.396396 0.000000 2.752766 3.096826 3.327147 2.608415 2.154944 3.434900 2.155702 1.082069 3.894922 3.425451 2.714517 4.103180 2.687520 4.609948 4.058859 4.855736 4.283495 4.843586 5.156195 6.053460 6.305582 6.701260 0.000000 4.479422 7.426530 6.089971 5.787897 3.431975 2.166382 3.403656 3.897766 1.084685 2.130945 6.406213 6.807773 4.614208 2.716795 4.867956 4.087117 6.896210 8.092531 6.730047 8.988064 7.792981 8.867285 4.979601 0.000000 2.517660 5.952044 4.525641 3.951416 3.893654 3.421579 2.157448 3.395599 2.143856 1.083600 4.792164 4.640572 5.313806 4.628075 6.120678 5.836092 5.588728 6.879214 5.587770 7.942421 6.861870 7.948219 4.303209 2.476681 0.000000 3.329738 2.905409 3.682636 2.153104 6.396179 7.255064 4.532037 4.979873 6.904048 5.664301 2.706873 1.091352 7.196102 8.643591 8.558093 9.211779 4.820671 5.241524 5.904722 6.574238 7.109816 7.407689 4.520773 7.789697 5.698049 0.000000 2.617574 3.580935 3.133440 2.162486 6.225718 6.795386 3.987876 4.846823 6.153725 4.812418 2.786183 1.092369 7.278221 8.212501 8.575848 8.994324 4.310066 5.129190 5.046990 6.385693 6.319479 6.909005 4.733654 6.899495 4.583762 1.777659 0.000000 2.629088 4.080918 4.230983 2.150309 5.961406 6.553872 3.848969 4.622051 5.979185 4.699749 3.454240 1.091431 6.976092 7.945608 8.258077 8.691549 5.576699 6.332219 6.422767 7.684321 7.757013 8.321388 4.503441 6.745042 4.559578 1.775055 1.779934 0.000000 5.066640 5.002866 5.345541 5.056241 2.163244 3.432036 4.068651 2.700326 4.610272 4.861261 4.933874 6.535897 1.084987 3.890408 2.142182 3.412351 5.883637 6.176230 6.580768 7.085134 7.439680 7.674271 2.451936 5.557451 5.923049 6.864470 7.181786 6.875697 0.000000 6.196828 8.411978 7.402881 7.245832 3.434957 2.160839 4.863017 4.623930 2.711231 4.075275 7.629933 8.518871 3.890487 1.085082 3.409257 2.143118 8.000547 8.962181 7.887097 9.719094 8.745634 9.630530 5.555636 2.487554 4.789543 9.365330 8.784332 8.535705 4.975471 0.000000 2.227572 3.152665 1.014102 2.481431 4.505782 5.011951 2.774969 3.397007 4.567295 3.521987 2.004599 3.268090 5.520392 6.315593 6.689942 7.038733 2.057474 3.347162 2.490353 4.471093 3.878173 4.694179 3.501857 5.353374 3.655185 3.927286 2.961724 4.061978 5.571570 6.904738 0.000000 7.052776 7.413792 7.446628 7.331050 3.413927 3.895483 5.817793 4.613940 5.317199 6.116634 7.257498 8.821405 2.135663 3.395552 1.084349 2.166400 7.822197 8.155044 8.225120 8.835972 8.902133 9.195148 4.752380 5.935381 7.186928 9.251055 9.405767 9.071668 2.468271 4.298371 7.526579 0.000000 7.495636 8.826147 8.285274 8.203073 3.905057 3.414142 6.120282 5.327455 4.623054 5.828074 8.347632 9.635241 3.399978 2.138521 2.167709 1.084103 8.715583 9.363045 8.785521 10.013955 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7.551076 10.545564 5.433356 9.289095 10.651433 2.461710 4.947716 0.000000 6.696432 6.367943 4.535942 6.917568 7.454555 7.701040 6.766915 6.983611 7.481423 7.028722 5.827336 7.582080 8.048763 8.491142 8.783286 8.993055 3.400671 3.880833 2.141672 3.393426 1.084017 2.156878 7.085683 7.934109 7.145592 7.975486 7.022980 8.487155 8.133936 8.892673 4.545726 9.398355 9.740334 4.959124 2.469325 4.294566 0.000000 7.905035 6.357262 5.297366 7.697600 8.452366 9.038253 8.034020 7.932016 9.107399 8.638560 6.293322 8.357639 8.720230 9.805505 9.495669 10.017292 3.886850 3.409734 3.399789 2.155149 2.157400 1.083699 7.705689 9.740236 8.930446 8.444523 7.951344 9.391811 8.513289 10.396224 5.756415 9.888381 10.754558 4.296466 4.298273 2.484202 2.491056 0.000000 2.081714 2.547702 3.253787 1.092563 4.039410 5.024624 2.636713 2.682150 4.962891 3.971065 2.127636 2.157828 4.782177 6.351969 6.129819 6.813884 4.551362 5.125911 5.604357 6.509054 6.889173 7.285869 2.193665 5.963887 4.415535 2.499546 3.065763 2.472149 4.507737 7.160273 3.414179 6.831882 7.887812 4.728767 5.591024 7.123247 7.731956 8.354759 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1966,2.256,.7147;2.0185,1.3756,-1.9597;1.9108,.6068,.2049;.6013,2.563,-.438;-2.6272,-.276,-.5271;-3.3946,-.4513,.6666;-1.2326,1.3504,.5999;-1.5384,.6393,-.5375;-3.0391,.3037,1.8181;-1.9867,1.1804,1.7898;1.575,1.4344,-.81;1.375,3.8337,-.1121;-2.9747,-1.0309,-1.6788;-4.4771,-1.3681,.6662;-4.0312,-1.9134,-1.6485;-4.7908,-2.0853,-.4665;2.7686,-.5158,.2129;3.5444,-.9126,-.8836;2.8277,-1.251,1.4061;4.3613,-2.0385,-.7729;3.6476,-2.3693,1.5017;4.42,-2.7722,.4104;-.9708,.7456,-1.4526;-3.615,.1763,2.7284;-1.7099,1.7575,2.6641;2.0173,4.101,-.953;1.9945,3.6867,.7755;.6752,4.6511,.0702;-2.3928,-.8997,-2.5851;-5.0538,-1.4944,1.5767;1.4423,.7934,1.0847;-4.2857,-2.4831,-2.5353;-5.6199,-2.7836,-.4579;3.5131,-.3532,-1.8049;2.2275,-.9384,2.2543;4.9578,-2.3385,-1.6272;3.6811,-2.9268,2.4308;5.0587,-3.6447,.4835;-.0404,2.7268,-1.307; 0.3884418 0.1717330 0.1445420 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= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.96D-07 NBFU= 583 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= 603 602 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.788156957212 -939.788156957 1 9.356812262575e+02 -5.497250488143e+03 1.966664440117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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. PT747.500S 2023-05-30T03:07:52.000 -19.16851 -19.11295 -14.36466 -10.29352 -10.24619 -10.24452 -10.23052 -10.19182 -10.18649 -10.18216 -10.18013 -10.17959 -10.17930 -10.17866 -10.17712 -10.17711 -10.17692 -10.17643 -10.17557 -10.17421 -10.17421 -10.16684 -1.08372 -1.05759 -0.95761 -0.88195 -0.85896 -0.83159 -0.79269 -0.77977 -0.75637 -0.75417 -0.73915 -0.72320 -0.67087 -0.64742 -0.62782 -0.62023 -0.61255 -0.60114 -0.57502 -0.55568 -0.54784 -0.52236 -0.51462 -0.50593 -0.48759 -0.46874 -0.46191 -0.46035 -0.44990 -0.44680 -0.44304 -0.43823 -0.42561 -0.42436 -0.41816 -0.41400 -0.40526 -0.39727 -0.38888 -0.38151 -0.37640 -0.37280 -0.36863 -0.35635 -0.35224 -0.34634 -0.33492 -0.32337 -0.31910 -0.29418 -0.27747 -0.26444 -0.24328 -0.23754 -0.22131 -0.04945 -0.03529 -0.02099 -0.02023 0.00316 0.00532 0.01481 0.01759 0.01882 0.02313 0.03119 0.03361 0.03726 0.04103 0.04462 0.05036 0.05298 0.05626 0.06002 0.06051 0.06399 0.06948 0.07226 0.07671 0.08178 0.08199 0.08570 0.08600 0.09328 0.09805 0.09934 0.10574 0.10951 0.11060 0.11337 0.11730 0.12393 0.12487 0.12863 0.13266 0.13576 0.13872 0.13994 0.14416 0.14759 0.15108 0.15292 0.15967 0.16383 0.16470 0.16927 0.17190 0.17647 0.17812 0.18129 0.18190 0.18529 0.18823 0.19231 0.19449 0.19619 0.19898 0.20183 0.20229 0.20573 0.20730 0.20899 0.21006 0.21341 0.21454 0.21755 0.22459 0.22504 0.22843 0.22956 0.23325 0.23395 0.23644 0.24023 0.24209 0.24361 0.24802 0.24998 0.25320 0.25623 0.25888 0.26187 0.26542 0.26738 0.27147 0.27349 0.28113 0.28574 0.28785 0.29045 0.29343 0.29551 0.29664 0.29975 0.30120 0.31107 0.31252 0.31408 0.31733 0.31963 0.32376 0.32704 0.33259 0.33609 0.33868 0.34368 0.35022 0.35461 0.35626 0.36305 0.36983 0.37351 0.37503 0.38250 0.39750 0.40087 0.40692 0.40842 0.42061 0.43565 0.45463 0.46177 0.47415 0.47606 0.48084 0.49023 0.50261 0.50534 0.50963 0.52280 0.52937 0.53269 0.53515 0.53947 0.54469 0.54698 0.55039 0.55419 0.55627 0.55986 0.56350 0.56971 0.57429 0.57518 0.58168 0.58677 0.58965 0.59318 0.60350 0.61146 0.61287 0.61628 0.62122 0.63078 0.63686 0.64031 0.64488 0.65263 0.65957 0.66152 0.67352 0.67658 0.68536 0.69121 0.69579 0.70199 0.70796 0.70991 0.71300 0.71691 0.72158 0.72505 0.72565 0.73194 0.73898 0.74309 0.74585 0.75296 0.75338 0.75444 0.76620 0.77292 0.77921 0.78477 0.79287 0.80275 0.81719 0.82478 0.82729 0.83534 0.84022 0.84569 0.85176 0.86053 0.86089 0.86969 0.87152 0.88450 0.89147 0.90149 0.90945 0.91591 0.92309 0.92882 0.93118 0.93472 0.94216 0.94707 0.96000 0.97957 0.98591 0.99591 0.99665 1.00784 1.01216 1.02525 1.02812 1.03960 1.04504 1.05181 1.05685 1.06409 1.07242 1.07878 1.07985 1.09624 1.10547 1.10894 1.11807 1.12360 1.12981 1.13768 1.14066 1.14785 1.15758 1.16694 1.18906 1.20640 1.21724 1.23388 1.24405 1.27045 1.28001 1.31720 1.32117 1.33252 1.33915 1.34080 1.34953 1.35951 1.39390 1.42124 1.43052 1.47559 1.48044 1.48979 1.49434 1.49796 1.50160 1.50864 1.51460 1.52006 1.52374 1.52623 1.54058 1.55084 1.55956 1.56454 1.56719 1.57038 1.57121 1.57514 1.58451 1.59595 1.59977 1.60604 1.61167 1.61865 1.63601 1.65768 1.65919 1.66224 1.67042 1.67379 1.68687 1.69936 1.70406 1.71269 1.73757 1.74666 1.74788 1.74963 1.76082 1.76483 1.77826 1.78047 1.78949 1.79849 1.80869 1.82559 1.83188 1.84068 1.85704 1.86661 1.87097 1.88347 1.88842 1.89865 1.90405 1.91098 1.91970 1.92435 1.92898 1.93028 1.94866 1.95087 1.95394 1.96616 1.97468 1.97592 1.97995 1.98793 2.00052 2.01577 2.02050 2.02847 2.03333 2.04100 2.05253 2.07066 2.08252 2.08962 2.10682 2.11149 2.11959 2.14454 2.15340 2.16389 2.17821 2.19472 2.20430 2.22692 2.24641 2.25505 2.27218 2.29347 2.32900 2.34810 2.36049 2.36492 2.38860 2.39871 2.40812 2.40887 2.41511 2.42145 2.43340 2.45996 2.46529 2.46766 2.48743 2.49896 2.51053 2.55526 2.55983 2.57685 2.59154 2.60403 2.62929 2.63847 2.65246 2.65597 2.66651 2.67431 2.69142 2.70049 2.70168 2.70400 2.71040 2.72174 2.72884 2.73634 2.74153 2.75381 2.76084 2.76377 2.76830 2.77056 2.77692 2.78316 2.78743 2.78820 2.79777 2.80599 2.80783 2.81672 2.82756 2.83899 2.84688 2.85011 2.85749 2.87741 2.89008 2.89754 2.90830 2.91594 2.92117 2.93463 2.93579 2.93645 2.94458 2.96707 2.98561 3.03807 3.05851 3.06323 3.06941 3.07887 3.08240 3.10597 3.11293 3.15970 3.17957 3.19983 3.21180 3.23954 3.25711 3.31884 3.33883 3.34179 3.35078 3.36035 3.36844 3.38594 3.39255 3.44364 3.45417 3.47501 3.48994 3.52771 3.53399 3.54658 3.55842 3.61660 3.62275 3.64898 3.66914 3.69533 3.74692 3.82313 3.82611 3.90034 3.93577 3.95059 3.99760 4.03864 4.04284 4.05289 4.06748 4.07463 4.14856 4.15738 4.17381 4.19859 4.21643 4.23488 4.28928 4.42083 4.82421 4.83652 4.84738 4.85202 5.05486 5.11029 5.14749 5.28201 5.43653 5.76951 5.85855 23.56635 23.62458 23.80255 23.81789 23.89571 23.91172 23.94687 23.95391 23.95677 23.97573 23.98117 24.00917 24.06586 24.09880 24.11945 24.12405 24.18870 24.19231 24.19332 35.63969 49.96871 50.02487 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 O O N C C 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 -0.076100 -0.433508 0.100313 -0.365871 -0.176360 0.442476 -0.107496 0.049454 0.076622 -0.298387 0.265044 -0.582653 -0.274869 -0.250884 -0.324182 -0.291040 -0.171813 0.693524 -0.366615 -0.549675 -0.340973 -0.137034 0.171271 0.166015 0.166390 0.187009 0.181014 0.179437 0.159322 0.161514 0.340469 0.165035 0.164385 0.175011 0.163650 0.167355 0.167954 0.164548 0.239646 -0.00000 -1.0904 -0.2933 4.0400 4.1948 -126.9965 -121.3384 -123.8690 -0.4432 4.7975 3.0933 -2.9286 2.7296 0.1990 -0.4432 4.7975 3.0933 -15.0777 36.5651 30.8436 24.6795 -68.8823 24.2215 -23.1724 -17.1940 -1.0575 -0.0591 -7043.5782 -2540.4300 -1119.9754 58.5713 -166.3866 -5.3070 -37.0462 17.2974 46.0611 -1424.2086 -1289.4467 -618.3021 51.4515 59.8397 -30.2472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Wavefunction naproanilide CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.788157 RMSD=7.533e-09 Dipole=0.4287449,0.0440007,1.5930867 Quadrupole=-2.1761728,2.2311105,-0.0549377,-0.1667974,-3.5796669,-2.2045265 PG=C01 [X(C19H17N1O2)] 0 0.1773223719 -2.2913675822 0.6212208797 0 -2.0367911894 -1.2910942243 -2.0115795138 0 -1.9290220956 -0.6198227568 0.1851726384 0 -0.6205403784 -2.5461345473 -0.5442227838 0 2.6096312422 0.2920777401 -0.5057818067 0 3.3769082232 0.4134270185 0.6947330806 0 1.2138635286 -1.382233578 0.547164443 0 1.5203000774 -0.6212067526 -0.5572492139 0 3.0206653291 -0.39203074 1.8112589691 0 1.9677277022 -1.2659939709 1.743564821 0 -1.5935454261 -1.4014353453 -0.8656039927 0 -1.3950976762 -3.8296441906 -0.2755847576 0 2.9577947661 1.0975322698 -1.6225708762 0 4.4599434421 1.3287520894 0.7354956296 0 4.0147636106 1.9771427185 -1.5526411912 0 4.7742367351 2.0955765946 -0.3640488197 0 -2.7862418697 0.5017764474 0.2431751235 0 -3.5615163505 0.9476647095 -0.8346365108 0 -2.8450830828 1.1829465607 1.4679862936 0 -4.3777911913 2.0679502028 -0.6738602072 0 -3.6643982186 2.2964380351 1.6133469545 0 -4.4363605616 2.748127372 0.5409790886 0 0.9528275839 -0.6861358525 -1.4762884092 0 3.5964737333 -0.3057414571 2.7264317713 0 1.6904557199 -1.8814222318 2.5912419857 0 -2.0373359301 -4.0587881484 -1.1276841052 0 -2.0146414158 -3.7220923966 0.6176504354 0 -0.6957387441 -4.6547956476 -0.129829678 0 2.3760401716 1.0073208924 -2.5339549885 0 5.0365122351 1.4138975502 1.6507664912 0 -1.4608155182 -0.8458021596 1.0558726095 0 4.2698301888 2.5857116117 -2.4131044392 0 5.6038013704 2.7923588722 -0.3240868248 0 -3.5303771591 0.4299224714 -1.780004677 0 -2.2452953026 0.8324537316 2.3014829317 0 -4.9739077849 2.406153225 -1.5140161974 0 -3.6977345275 2.8117931053 2.5664418699 0 -5.0745086975 3.6168345112 0.6528687345 0 0.0211814462 -2.6713274111 -1.4195591439 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1773,-2.2914,.6212;-2.0368,-1.2911,-2.0116;-1.929,-.6198,.1852;-.6205,-2.5461,-.5442;2.6096,.2921,-.5058;3.3769,.4134,.6947;1.2139,-1.3822,.5472;1.5203,-.6212,-.5572;3.0207,-.392,1.8113;1.9677,-1.266,1.7436;-1.5935,-1.4014,-.8656;-1.3951,-3.8296,-.2756;2.9578,1.0975,-1.6226;4.4599,1.3288,.7355;4.0148,1.9771,-1.5526;4.7742,2.0956,-.364;-2.7862,.5018,.2432;-3.5615,.9477,-.8346;-2.8451,1.1829,1.468;-4.3778,2.068,-.6739;-3.6644,2.2964,1.6133;-4.4364,2.7481,.541;.9528,-.6861,-1.4763;3.5965,-.3057,2.7264;1.6905,-1.8814,2.5912;-2.0373,-4.0588,-1.1277;-2.0146,-3.7221,.6177;-.6957,-4.6548,-.1298;2.376,1.0073,-2.534;5.0365,1.4139,1.6508;-1.4608,-.8458,1.0559;4.2698,2.5857,-2.4131;5.6038,2.7924,-.3241;-3.5304,.4299,-1.78;-2.2453,.8325,2.3015;-4.9739,2.4062,-1.514;-3.6977,2.8118,2.5664;-5.0745,3.6168,.6529;.0212,-2.6713,-1.4196; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF30 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1655.1412817938 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363498427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.582525 0.000000 2.724131 2.299552 0.000000 1.435183 2.394583 2.440250 0.000000 3.722963 5.134501 4.680636 4.300109 0.000000 4.190306 6.287898 5.429563 5.125779 1.429922 0.000000 1.380734 4.137902 3.254234 2.431220 2.420781 2.815126 0.000000 2.445776 3.900862 3.528316 2.879013 1.422456 2.466763 1.375789 0.000000 3.620535 6.403146 5.214926 4.842193 2.450639 1.422076 2.417223 2.813085 0.000000 2.348744 5.489801 4.246267 3.684001 2.810549 2.430287 1.418872 2.430985 1.370063 0.000000 2.477620 1.233654 1.351885 1.536347 4.545784 5.516683 3.142901 3.224883 5.429128 4.416874 0.000000 2.375513 3.141605 3.286385 1.522991 5.751473 6.458886 3.670615 4.344301 5.972526 4.685922 2.506731 0.000000 4.924456 5.550023 5.486185 5.219543 1.420279 2.452255 3.728041 2.481001 3.743519 4.230527 5.247145 6.711119 0.000000 5.608847 7.524465 6.702140 6.516421 2.457462 1.418607 4.233432 3.756998 2.487947 3.736315 6.830971 7.868471 2.805422 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7.346399 6.202162 6.332869 7.208128 6.665487 4.909979 6.800491 7.467394 8.228728 8.312338 8.669544 2.422672 2.796855 1.390061 2.406752 0.000000 6.832936 5.346850 4.213838 6.615690 7.534845 8.156080 6.998925 6.931113 8.190326 7.653217 5.222925 7.292677 7.879019 9.010920 8.740661 9.277931 2.803154 2.428855 2.416878 1.393523 1.396396 0.000000 2.752766 3.096826 3.327147 2.608415 2.154944 3.434900 2.155702 1.082069 3.894922 3.425451 2.714517 4.103180 2.687520 4.609948 4.058859 4.855736 4.283495 4.843586 5.156195 6.053460 6.305582 6.701260 0.000000 4.479422 7.426530 6.089971 5.787897 3.431975 2.166382 3.403656 3.897766 1.084685 2.130945 6.406213 6.807773 4.614208 2.716795 4.867956 4.087117 6.896210 8.092531 6.730047 8.988064 7.792981 8.867285 4.979601 0.000000 2.517660 5.952044 4.525641 3.951416 3.893654 3.421579 2.157448 3.395599 2.143856 1.083600 4.792164 4.640572 5.313806 4.628075 6.120678 5.836092 5.588728 6.879214 5.587770 7.942421 6.861870 7.948219 4.303209 2.476681 0.000000 3.329738 2.905409 3.682636 2.153104 6.396179 7.255064 4.532037 4.979873 6.904048 5.664301 2.706873 1.091352 7.196102 8.643591 8.558093 9.211779 4.820671 5.241524 5.904722 6.574238 7.109816 7.407689 4.520773 7.789697 5.698049 0.000000 2.617574 3.580935 3.133440 2.162486 6.225718 6.795386 3.987876 4.846823 6.153725 4.812418 2.786183 1.092369 7.278221 8.212501 8.575848 8.994324 4.310066 5.129190 5.046990 6.385693 6.319479 6.909005 4.733654 6.899495 4.583762 1.777659 0.000000 2.629088 4.080918 4.230983 2.150309 5.961406 6.553872 3.848969 4.622051 5.979185 4.699749 3.454240 1.091431 6.976092 7.945608 8.258077 8.691549 5.576699 6.332219 6.422767 7.684321 7.757013 8.321388 4.503441 6.745042 4.559578 1.775055 1.779934 0.000000 5.066640 5.002866 5.345541 5.056241 2.163244 3.432036 4.068651 2.700326 4.610272 4.861261 4.933874 6.535897 1.084987 3.890408 2.142182 3.412351 5.883637 6.176230 6.580768 7.085134 7.439680 7.674271 2.451936 5.557451 5.923049 6.864470 7.181786 6.875697 0.000000 6.196828 8.411978 7.402881 7.245832 3.434957 2.160839 4.863017 4.623930 2.711231 4.075275 7.629933 8.518871 3.890487 1.085082 3.409257 2.143118 8.000547 8.962181 7.887097 9.719094 8.745634 9.630530 5.555636 2.487554 4.789543 9.365330 8.784332 8.535705 4.975471 0.000000 2.227572 3.152665 1.014102 2.481431 4.505782 5.011951 2.774969 3.397007 4.567295 3.521987 2.004599 3.268090 5.520392 6.315593 6.689942 7.038733 2.057474 3.347162 2.490353 4.471093 3.878173 4.694179 3.501857 5.353374 3.655185 3.927286 2.961724 4.061978 5.571570 6.904738 0.000000 7.052776 7.413792 7.446628 7.331050 3.413927 3.895483 5.817793 4.613940 5.317199 6.116634 7.257498 8.821405 2.135663 3.395552 1.084349 2.166400 7.822197 8.155044 8.225120 8.835972 8.902133 9.195148 4.752380 5.935381 7.186928 9.251055 9.405767 9.071668 2.468271 4.298371 7.526579 0.000000 7.495636 8.826147 8.285274 8.203073 3.905057 3.414142 6.120282 5.327455 4.623054 5.828074 8.347632 9.635241 3.399978 2.138521 2.167709 1.084103 8.715583 9.363045 8.785521 10.013955 9.481514 10.077457 5.921068 4.788868 6.757044 10.294220 10.068049 9.756129 4.299805 2.474271 8.065316 2.487203 0.000000 5.188289 2.290486 2.743761 4.341799 6.272348 7.337247 5.586362 5.301825 7.515912 6.746913 2.818034 4.996659 6.524329 8.425014 7.705500 8.587546 2.156886 1.078308 3.403839 2.150535 3.875136 3.403211 4.630006 8.464111 7.190772 4.775271 5.028462 6.050836 5.982273 9.280625 3.735339 8.117357 9.546414 0.000000 4.295418 4.812010 2.586098 4.706668 5.634097 5.862286 4.466347 4.946230 5.428630 4.739654 3.930074 5.394374 6.522316 6.903539 7.439955 7.614090 2.153741 3.403080 1.085038 3.863503 2.151891 3.401462 5.177418 5.966769 4.789490 5.977180 4.861315 6.198573 6.690948 7.333910 2.232375 8.230924 8.505478 4.297907 0.000000 7.291167 4.748038 4.616828 6.664643 7.936997 8.864855 7.542470 7.228765 9.099477 8.501929 5.132740 7.295667 8.039663 9.758004 8.998986 9.820652 3.391203 2.140933 3.862702 1.084250 3.392234 2.151490 6.685048 9.939176 8.924695 7.111130 7.131385 8.371123 7.551076 10.545564 5.433356 9.289095 10.651433 2.461710 4.947716 0.000000 6.696432 6.367943 4.535942 6.917568 7.454555 7.701040 6.766915 6.983611 7.481423 7.028722 5.827336 7.582080 8.048763 8.491142 8.783286 8.993055 3.400671 3.880833 2.141672 3.393426 1.084017 2.156878 7.085683 7.934109 7.145592 7.975486 7.022980 8.487155 8.133936 8.892673 4.545726 9.398355 9.740334 4.959124 2.469325 4.294566 0.000000 7.905035 6.357262 5.297366 7.697600 8.452366 9.038253 8.034020 7.932016 9.107399 8.638560 6.293322 8.357639 8.720230 9.805505 9.495669 10.017292 3.886850 3.409734 3.399789 2.155149 2.157400 1.083699 7.705689 9.740236 8.930446 8.444523 7.951344 9.391811 8.513289 10.396224 5.756415 9.888381 10.754558 4.296466 4.298273 2.484202 2.491056 0.000000 2.081714 2.547702 3.253787 1.092563 4.039410 5.024624 2.636713 2.682150 4.962891 3.971065 2.127636 2.157828 4.782177 6.351969 6.129819 6.813884 4.551362 5.125911 5.604357 6.509054 6.889173 7.285869 2.193665 5.963887 4.415535 2.499546 3.065763 2.472149 4.507737 7.160273 3.414179 6.831882 7.887812 4.728767 5.591024 7.123247 7.731956 8.354759 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1966,2.256,.7147;2.0185,1.3756,-1.9597;1.9108,.6068,.2049;.6013,2.563,-.438;-2.6272,-.276,-.5271;-3.3946,-.4513,.6666;-1.2326,1.3504,.5999;-1.5384,.6393,-.5375;-3.0391,.3037,1.8181;-1.9867,1.1804,1.7898;1.575,1.4344,-.81;1.375,3.8337,-.1121;-2.9747,-1.0309,-1.6788;-4.4771,-1.3681,.6662;-4.0312,-1.9134,-1.6485;-4.7908,-2.0853,-.4665;2.7686,-.5158,.2129;3.5444,-.9126,-.8836;2.8277,-1.251,1.4061;4.3613,-2.0385,-.7729;3.6476,-2.3693,1.5017;4.42,-2.7722,.4104;-.9708,.7456,-1.4526;-3.615,.1763,2.7284;-1.7099,1.7575,2.6641;2.0173,4.101,-.953;1.9945,3.6867,.7755;.6752,4.6511,.0702;-2.3928,-.8997,-2.5851;-5.0538,-1.4944,1.5767;1.4423,.7934,1.0847;-4.2857,-2.4831,-2.5353;-5.6199,-2.7836,-.4579;3.5131,-.3532,-1.8049;2.2275,-.9384,2.2543;4.9578,-2.3385,-1.6272;3.6811,-2.9268,2.4308;5.0587,-3.6447,.4835;-.0404,2.7268,-1.307; 0.3884418 0.1717330 0.1445420 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= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.96D-07 NBFU= 583 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= 603 602 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.788156957214 -939.788156957248 -0.000000000035 -939.788156957 2 9.356812297472e+02 -5.497250493839e+03 1.966664442323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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 4.1266 300.45 0.0460 0.000 75 78 0.17042 75 81 -0.13220 77 78 0.64042 77 81 0.14216 -939.636506092 2 Singlet-A 4.4653 277.66 0.0127 0.000 75 78 0.43906 77 78 -0.23946 77 79 0.34598 77 80 -0.17208 77 81 0.29715 3 Singlet-A 4.5044 275.25 0.0303 0.000 75 78 -0.22840 77 79 0.59521 77 80 0.13224 77 81 -0.21362 4 Singlet-A 4.6494 266.67 0.0225 0.000 76 78 0.70099 5 Singlet-A 4.9212 251.94 0.0149 0.000 74 79 -0.31326 76 79 0.13047 76 80 0.39608 76 81 0.20702 77 80 -0.34871 77 81 -0.21532 6 Singlet-A 4.9874 248.59 0.3565 0.000 73 78 -0.10349 73 79 -0.18045 75 78 0.15732 75 79 0.30474 76 79 0.51923 77 80 0.19479 7 Singlet-A 5.0511 245.46 0.0054 0.000 74 79 -0.19292 75 79 -0.19672 76 80 0.28804 76 81 0.15650 77 80 0.45754 77 81 0.28721 8 Singlet-A 5.0701 244.54 0.1622 0.000 73 79 -0.20103 75 79 0.45325 76 79 -0.41382 76 80 0.14277 77 80 0.11080 9 Singlet-A 5.3348 232.41 0.6857 0.000 72 78 0.12615 73 78 0.19605 75 78 -0.32035 75 79 0.20921 76 79 0.12680 76 81 -0.12859 77 80 -0.18711 77 81 0.34190 77 82 -0.16418 77 83 0.26181 10 Singlet-A 5.3730 230.75 0.0173 0.000 73 78 0.19579 73 79 0.52849 75 79 0.31248 PT35876.600S 2023-05-30T03:45:22.000 -19.16851 -19.11295 -14.36466 -10.29352 -10.24619 -10.24452 -10.23052 -10.19182 -10.18649 -10.18216 -10.18013 -10.17959 -10.17930 -10.17866 -10.17712 -10.17711 -10.17692 -10.17643 -10.17557 -10.17421 -10.17421 -10.16684 -1.08372 -1.05759 -0.95761 -0.88195 -0.85896 -0.83159 -0.79269 -0.77977 -0.75637 -0.75417 -0.73915 -0.72320 -0.67087 -0.64742 -0.62782 -0.62023 -0.61255 -0.60114 -0.57502 -0.55568 -0.54784 -0.52236 -0.51462 -0.50593 -0.48759 -0.46874 -0.46191 -0.46035 -0.44990 -0.44680 -0.44304 -0.43823 -0.42561 -0.42436 -0.41816 -0.41400 -0.40526 -0.39727 -0.38888 -0.38151 -0.37640 -0.37280 -0.36863 -0.35635 -0.35224 -0.34634 -0.33492 -0.32337 -0.31910 -0.29418 -0.27747 -0.26444 -0.24328 -0.23754 -0.22131 -0.04945 -0.03529 -0.02099 -0.02023 0.00316 0.00532 0.01481 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1.43052 1.47559 1.48044 1.48979 1.49434 1.49796 1.50160 1.50864 1.51460 1.52006 1.52374 1.52623 1.54058 1.55084 1.55956 1.56454 1.56719 1.57038 1.57121 1.57514 1.58451 1.59595 1.59977 1.60604 1.61167 1.61865 1.63601 1.65768 1.65919 1.66224 1.67042 1.67379 1.68687 1.69936 1.70406 1.71269 1.73757 1.74666 1.74788 1.74963 1.76082 1.76483 1.77826 1.78047 1.78949 1.79849 1.80869 1.82559 1.83188 1.84068 1.85704 1.86661 1.87097 1.88347 1.88842 1.89865 1.90405 1.91098 1.91970 1.92435 1.92898 1.93028 1.94866 1.95087 1.95394 1.96616 1.97468 1.97592 1.97995 1.98793 2.00052 2.01577 2.02050 2.02847 2.03333 2.04100 2.05253 2.07066 2.08252 2.08962 2.10682 2.11149 2.11959 2.14454 2.15340 2.16389 2.17821 2.19472 2.20430 2.22692 2.24641 2.25505 2.27218 2.29347 2.32900 2.34810 2.36049 2.36492 2.38860 2.39871 2.40812 2.40887 2.41511 2.42145 2.43340 2.45996 2.46529 2.46766 2.48743 2.49896 2.51053 2.55526 2.55983 2.57685 2.59154 2.60403 2.62929 2.63847 2.65246 2.65597 2.66651 2.67431 2.69142 2.70049 2.70168 2.70400 2.71040 2.72174 2.72884 2.73634 2.74153 2.75381 2.76084 2.76377 2.76830 2.77056 2.77692 2.78316 2.78743 2.78820 2.79777 2.80599 2.80783 2.81672 2.82756 2.83899 2.84688 2.85011 2.85749 2.87741 2.89008 2.89754 2.90830 2.91594 2.92117 2.93463 2.93579 2.93645 2.94458 2.96707 2.98561 3.03807 3.05851 3.06323 3.06941 3.07887 3.08240 3.10597 3.11293 3.15970 3.17957 3.19983 3.21180 3.23954 3.25711 3.31884 3.33883 3.34179 3.35078 3.36035 3.36844 3.38594 3.39255 3.44364 3.45417 3.47501 3.48994 3.52771 3.53399 3.54658 3.55842 3.61660 3.62275 3.64898 3.66914 3.69533 3.74692 3.82313 3.82611 3.90034 3.93577 3.95059 3.99760 4.03864 4.04284 4.05289 4.06748 4.07463 4.14856 4.15738 4.17381 4.19859 4.21643 4.23488 4.28928 4.42083 4.82421 4.83652 4.84738 4.85202 5.05486 5.11029 5.14749 5.28201 5.43653 5.76951 5.85855 23.56635 23.62458 23.80255 23.81789 23.89571 23.91172 23.94687 23.95391 23.95677 23.97573 23.98117 24.00917 24.06586 24.09880 24.11945 24.12405 24.18870 24.19231 24.19332 35.63969 49.96871 50.02487 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 O O N C C 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 -0.076100 -0.433508 0.100312 -0.365870 -0.176360 0.442476 -0.107496 0.049454 0.076622 -0.298387 0.265045 -0.582653 -0.274869 -0.250884 -0.324183 -0.291040 -0.171812 0.693524 -0.366615 -0.549675 -0.340973 -0.137034 0.171271 0.166015 0.166390 0.187009 0.181014 0.179437 0.159322 0.161514 0.340469 0.165035 0.164385 0.175011 0.163650 0.167355 0.167954 0.164548 0.239646 -0.00000 -1.0905 -0.2933 4.0399 4.1948 -126.9966 -121.3384 -123.8690 -0.4432 4.7975 3.0933 -2.9286 2.7296 0.1990 -0.4432 4.7975 3.0933 -15.0777 36.5651 30.8436 24.6795 -68.8822 24.2215 -23.1724 -17.1940 -1.0575 -0.0590 -7043.5789 -2540.4301 -1119.9754 58.5714 -166.3867 -5.3069 -37.0462 17.2974 46.0611 -1424.2088 -1289.4468 -618.3021 51.4514 59.8397 -30.2472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Electronicspectrum naproanilide CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.788157 RMSD=5.456e-09 PG=C01 [X(C19H17N1O2)] 0 0.1773223719 -2.2913675822 0.6212208797 0 -2.0367911894 -1.2910942243 -2.0115795138 0 -1.9290220956 -0.6198227568 0.1851726384 0 -0.6205403784 -2.5461345473 -0.5442227838 0 2.6096312422 0.2920777401 -0.5057818067 0 3.3769082232 0.4134270185 0.6947330806 0 1.2138635286 -1.382233578 0.547164443 0 1.5203000774 -0.6212067526 -0.5572492139 0 3.0206653291 -0.39203074 1.8112589691 0 1.9677277022 -1.2659939709 1.743564821 0 -1.5935454261 -1.4014353453 -0.8656039927 0 -1.3950976762 -3.8296441906 -0.2755847576 0 2.9577947661 1.0975322698 -1.6225708762 0 4.4599434421 1.3287520894 0.7354956296 0 4.0147636106 1.9771427185 -1.5526411912 0 4.7742367351 2.0955765946 -0.3640488197 0 -2.7862418697 0.5017764474 0.2431751235 0 -3.5615163505 0.9476647095 -0.8346365108 0 -2.8450830828 1.1829465607 1.4679862936 0 -4.3777911913 2.0679502028 -0.6738602072 0 -3.6643982186 2.2964380351 1.6133469545 0 -4.4363605616 2.748127372 0.5409790886 0 0.9528275839 -0.6861358525 -1.4762884092 0 3.5964737333 -0.3057414571 2.7264317713 0 1.6904557199 -1.8814222318 2.5912419857 0 -2.0373359301 -4.0587881484 -1.1276841052 0 -2.0146414158 -3.7220923966 0.6176504354 0 -0.6957387441 -4.6547956476 -0.129829678 0 2.3760401716 1.0073208924 -2.5339549885 0 5.0365122351 1.4138975502 1.6507664912 0 -1.4608155182 -0.8458021596 1.0558726095 0 4.2698301888 2.5857116117 -2.4131044392 0 5.6038013704 2.7923588722 -0.3240868248 0 -3.5303771591 0.4299224714 -1.780004677 0 -2.2452953026 0.8324537316 2.3014829317 0 -4.9739077849 2.406153225 -1.5140161974 0 -3.6977345275 2.8117931053 2.5664418699 0 -5.0745086975 3.6168345112 0.6528687345 0 0.0211814462 -2.6713274111 -1.4195591439 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1773,-2.2914,.6212;-2.0368,-1.2911,-2.0116;-1.929,-.6198,.1852;-.6205,-2.5461,-.5442;2.6096,.2921,-.5058;3.3769,.4134,.6947;1.2139,-1.3822,.5472;1.5203,-.6212,-.5572;3.0207,-.392,1.8113;1.9677,-1.266,1.7436;-1.5935,-1.4014,-.8656;-1.3951,-3.8296,-.2756;2.9578,1.0975,-1.6226;4.4599,1.3288,.7355;4.0148,1.9771,-1.5526;4.7742,2.0956,-.364;-2.7862,.5018,.2432;-3.5615,.9477,-.8346;-2.8451,1.1829,1.468;-4.3778,2.068,-.6739;-3.6644,2.2964,1.6133;-4.4364,2.7481,.541;.9528,-.6861,-1.4763;3.5965,-.3057,2.7264;1.6905,-1.8814,2.5912;-2.0373,-4.0588,-1.1277;-2.0146,-3.7221,.6177;-.6957,-4.6548,-.1298;2.376,1.0073,-2.534;5.0365,1.4139,1.6508;-1.4608,-.8458,1.0559;4.2698,2.5857,-2.4131;5.6038,2.7924,-.3241;-3.5304,.4299,-1.78;-2.2453,.8325,2.3015;-4.9739,2.4062,-1.514;-3.6977,2.8118,2.5664;-5.0745,3.6168,.6529;.0212,-2.6713,-1.4196; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF30 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1143 A 1011 A 1011 1463 1143 77 77 1655.1412817938 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363498427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.582525 0.000000 2.724131 2.299552 0.000000 1.435183 2.394583 2.440250 0.000000 3.722963 5.134501 4.680636 4.300109 0.000000 4.190306 6.287898 5.429563 5.125779 1.429922 0.000000 1.380734 4.137902 3.254234 2.431220 2.420781 2.815126 0.000000 2.445776 3.900862 3.528316 2.879013 1.422456 2.466763 1.375789 0.000000 3.620535 6.403146 5.214926 4.842193 2.450639 1.422076 2.417223 2.813085 0.000000 2.348744 5.489801 4.246267 3.684001 2.810549 2.430287 1.418872 2.430985 1.370063 0.000000 2.477620 1.233654 1.351885 1.536347 4.545784 5.516683 3.142901 3.224883 5.429128 4.416874 0.000000 2.375513 3.141605 3.286385 1.522991 5.751473 6.458886 3.670615 4.344301 5.972526 4.685922 2.506731 0.000000 4.924456 5.550023 5.486185 5.219543 1.420279 2.452255 3.728041 2.481001 3.743519 4.230527 5.247145 6.711119 0.000000 5.608847 7.524465 6.702140 6.516421 2.457462 1.418607 4.233432 3.756998 2.487947 3.736315 6.830971 7.868471 2.805422 0.000000 6.137737 6.892990 6.715118 6.554616 2.430999 2.811184 4.851766 3.736920 4.232852 5.057002 6.583308 8.038423 1.376876 2.419538 0.000000 6.430214 7.782930 7.253187 7.119099 2.821031 2.429645 5.059815 4.243388 3.741011 4.859906 7.282122 8.554341 2.424754 1.376880 1.415478 0.000000 4.089900 2.976572 1.412861 3.820997 5.451638 6.180302 4.432014 4.521955 6.080950 5.289273 2.504822 4.578821 6.068763 7.309820 7.187165 7.750468 0.000000 5.156527 2.953307 2.482351 4.576059 6.214580 7.125035 5.490178 5.325707 7.219464 6.489988 3.064660 5.275281 6.568464 8.182564 7.679543 8.427570 1.400552 0.000000 4.682180 4.345295 2.394735 4.785773 5.868843 6.316902 4.889081 5.139369 6.083206 5.407070 3.700138 5.501687 6.575122 7.343107 7.537402 7.889441 1.402718 2.422954 0.000000 6.436610 4.307314 3.736112 5.951766 7.211522 8.046481 6.682909 6.483259 8.183183 7.564703 4.452575 6.620929 7.460066 8.979880 8.438926 9.157312 2.413894 1.395419 2.778477 0.000000 6.065566 5.353465 3.681819 6.113157 6.918931 7.346399 6.202162 6.332869 7.208128 6.665487 4.909979 6.800491 7.467394 8.228728 8.312338 8.669544 2.422672 2.796855 1.390061 2.406752 0.000000 6.832936 5.346850 4.213838 6.615690 7.534845 8.156080 6.998925 6.931113 8.190326 7.653217 5.222925 7.292677 7.879019 9.010920 8.740661 9.277931 2.803154 2.428855 2.416878 1.393523 1.396396 0.000000 2.752766 3.096826 3.327147 2.608415 2.154944 3.434900 2.155702 1.082069 3.894922 3.425451 2.714517 4.103180 2.687520 4.609948 4.058859 4.855736 4.283495 4.843586 5.156195 6.053460 6.305582 6.701260 0.000000 4.479422 7.426530 6.089971 5.787897 3.431975 2.166382 3.403656 3.897766 1.084685 2.130945 6.406213 6.807773 4.614208 2.716795 4.867956 4.087117 6.896210 8.092531 6.730047 8.988064 7.792981 8.867285 4.979601 0.000000 2.517660 5.952044 4.525641 3.951416 3.893654 3.421579 2.157448 3.395599 2.143856 1.083600 4.792164 4.640572 5.313806 4.628075 6.120678 5.836092 5.588728 6.879214 5.587770 7.942421 6.861870 7.948219 4.303209 2.476681 0.000000 3.329738 2.905409 3.682636 2.153104 6.396179 7.255064 4.532037 4.979873 6.904048 5.664301 2.706873 1.091352 7.196102 8.643591 8.558093 9.211779 4.820671 5.241524 5.904722 6.574238 7.109816 7.407689 4.520773 7.789697 5.698049 0.000000 2.617574 3.580935 3.133440 2.162486 6.225718 6.795386 3.987876 4.846823 6.153725 4.812418 2.786183 1.092369 7.278221 8.212501 8.575848 8.994324 4.310066 5.129190 5.046990 6.385693 6.319479 6.909005 4.733654 6.899495 4.583762 1.777659 0.000000 2.629088 4.080918 4.230983 2.150309 5.961406 6.553872 3.848969 4.622051 5.979185 4.699749 3.454240 1.091431 6.976092 7.945608 8.258077 8.691549 5.576699 6.332219 6.422767 7.684321 7.757013 8.321388 4.503441 6.745042 4.559578 1.775055 1.779934 0.000000 5.066640 5.002866 5.345541 5.056241 2.163244 3.432036 4.068651 2.700326 4.610272 4.861261 4.933874 6.535897 1.084987 3.890408 2.142182 3.412351 5.883637 6.176230 6.580768 7.085134 7.439680 7.674271 2.451936 5.557451 5.923049 6.864470 7.181786 6.875697 0.000000 6.196828 8.411978 7.402881 7.245832 3.434957 2.160839 4.863017 4.623930 2.711231 4.075275 7.629933 8.518871 3.890487 1.085082 3.409257 2.143118 8.000547 8.962181 7.887097 9.719094 8.745634 9.630530 5.555636 2.487554 4.789543 9.365330 8.784332 8.535705 4.975471 0.000000 2.227572 3.152665 1.014102 2.481431 4.505782 5.011951 2.774969 3.397007 4.567295 3.521987 2.004599 3.268090 5.520392 6.315593 6.689942 7.038733 2.057474 3.347162 2.490353 4.471093 3.878173 4.694179 3.501857 5.353374 3.655185 3.927286 2.961724 4.061978 5.571570 6.904738 0.000000 7.052776 7.413792 7.446628 7.331050 3.413927 3.895483 5.817793 4.613940 5.317199 6.116634 7.257498 8.821405 2.135663 3.395552 1.084349 2.166400 7.822197 8.155044 8.225120 8.835972 8.902133 9.195148 4.752380 5.935381 7.186928 9.251055 9.405767 9.071668 2.468271 4.298371 7.526579 0.000000 7.495636 8.826147 8.285274 8.203073 3.905057 3.414142 6.120282 5.327455 4.623054 5.828074 8.347632 9.635241 3.399978 2.138521 2.167709 1.084103 8.715583 9.363045 8.785521 10.013955 9.481514 10.077457 5.921068 4.788868 6.757044 10.294220 10.068049 9.756129 4.299805 2.474271 8.065316 2.487203 0.000000 5.188289 2.290486 2.743761 4.341799 6.272348 7.337247 5.586362 5.301825 7.515912 6.746913 2.818034 4.996659 6.524329 8.425014 7.705500 8.587546 2.156886 1.078308 3.403839 2.150535 3.875136 3.403211 4.630006 8.464111 7.190772 4.775271 5.028462 6.050836 5.982273 9.280625 3.735339 8.117357 9.546414 0.000000 4.295418 4.812010 2.586098 4.706668 5.634097 5.862286 4.466347 4.946230 5.428630 4.739654 3.930074 5.394374 6.522316 6.903539 7.439955 7.614090 2.153741 3.403080 1.085038 3.863503 2.151891 3.401462 5.177418 5.966769 4.789490 5.977180 4.861315 6.198573 6.690948 7.333910 2.232375 8.230924 8.505478 4.297907 0.000000 7.291167 4.748038 4.616828 6.664643 7.936997 8.864855 7.542470 7.228765 9.099477 8.501929 5.132740 7.295667 8.039663 9.758004 8.998986 9.820652 3.391203 2.140933 3.862702 1.084250 3.392234 2.151490 6.685048 9.939176 8.924695 7.111130 7.131385 8.371123 7.551076 10.545564 5.433356 9.289095 10.651433 2.461710 4.947716 0.000000 6.696432 6.367943 4.535942 6.917568 7.454555 7.701040 6.766915 6.983611 7.481423 7.028722 5.827336 7.582080 8.048763 8.491142 8.783286 8.993055 3.400671 3.880833 2.141672 3.393426 1.084017 2.156878 7.085683 7.934109 7.145592 7.975486 7.022980 8.487155 8.133936 8.892673 4.545726 9.398355 9.740334 4.959124 2.469325 4.294566 0.000000 7.905035 6.357262 5.297366 7.697600 8.452366 9.038253 8.034020 7.932016 9.107399 8.638560 6.293322 8.357639 8.720230 9.805505 9.495669 10.017292 3.886850 3.409734 3.399789 2.155149 2.157400 1.083699 7.705689 9.740236 8.930446 8.444523 7.951344 9.391811 8.513289 10.396224 5.756415 9.888381 10.754558 4.296466 4.298273 2.484202 2.491056 0.000000 2.081714 2.547702 3.253787 1.092563 4.039410 5.024624 2.636713 2.682150 4.962891 3.971065 2.127636 2.157828 4.782177 6.351969 6.129819 6.813884 4.551362 5.125911 5.604357 6.509054 6.889173 7.285869 2.193665 5.963887 4.415535 2.499546 3.065763 2.472149 4.507737 7.160273 3.414179 6.831882 7.887812 4.728767 5.591024 7.123247 7.731956 8.354759 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1966,2.256,.7147;2.0185,1.3756,-1.9597;1.9108,.6068,.2049;.6013,2.563,-.438;-2.6272,-.276,-.5271;-3.3946,-.4513,.6666;-1.2326,1.3504,.5999;-1.5384,.6393,-.5375;-3.0391,.3037,1.8181;-1.9867,1.1804,1.7898;1.575,1.4344,-.81;1.375,3.8337,-.1121;-2.9747,-1.0309,-1.6788;-4.4771,-1.3681,.6662;-4.0312,-1.9134,-1.6485;-4.7908,-2.0853,-.4665;2.7686,-.5158,.2129;3.5444,-.9126,-.8836;2.8277,-1.251,1.4061;4.3613,-2.0385,-.7729;3.6476,-2.3693,1.5017;4.42,-2.7722,.4104;-.9708,.7456,-1.4526;-3.615,.1763,2.7284;-1.7099,1.7575,2.6641;2.0173,4.101,-.953;1.9945,3.6867,.7755;.6752,4.6511,.0702;-2.3928,-.8997,-2.5851;-5.0538,-1.4944,1.5767;1.4423,.7934,1.0847;-4.2857,-2.4831,-2.5353;-5.6199,-2.7836,-.4579;3.5131,-.3532,-1.8049;2.2275,-.9384,2.2543;4.9578,-2.3385,-1.6272;3.6811,-2.9268,2.4308;5.0587,-3.6447,.4835;-.0404,2.7268,-1.307; 0.3884418 0.1717330 0.1445420 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= 1011 RedAO= T EigKep= 1.11D-06 NBF= 1011 NBsUse= 1006 1.00D-06 EigRej= 9.10D-07 NBFU= 1006 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= 1118 1115 1115 1118 1118 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.793320366956 -939.852788097585 -0.059467730629 -939.852841512040 -0.000053414456 -939.853022849314 -0.000181337274 -939.853035951340 -0.000013102026 -939.853040078025 -0.000004126685 -939.853040232349 -0.000000154324 -939.853040251638 -0.000000019289 -939.853040252385 -0.000000000748 -939.853040252477 -0.000000000091 -939.853040252630 -0.000000000153 -939.853040253 11 9.353789704900e+02 -5.497285856566e+03 1.966937181012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772231990 LenY= 3770924398 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. PT31747.600S 2023-05-30T04:18:42.000 -19.16759 -19.11147 -14.36283 -10.29018 -10.24378 -10.24224 -10.22862 -10.19029 -10.18500 -10.18061 -10.17863 -10.17793 -10.17783 -10.17730 -10.17560 -10.17544 -10.17516 -10.17491 -10.17404 -10.17282 -10.17266 -10.16532 -1.08008 -1.05366 -0.95493 -0.87975 -0.85699 -0.82943 -0.79066 -0.77786 -0.75466 -0.75239 -0.73743 -0.72132 -0.66920 -0.64535 -0.62615 -0.61844 -0.61092 -0.59955 -0.57322 -0.55341 -0.54605 -0.52067 -0.51313 -0.50455 -0.48611 -0.46720 -0.46029 -0.45895 -0.44834 -0.44551 -0.44143 -0.43682 -0.42416 -0.42301 -0.41670 -0.41333 -0.40404 -0.39663 -0.38834 -0.38084 -0.37529 -0.37171 -0.36741 -0.35521 -0.35099 -0.34502 -0.33347 -0.32285 -0.31867 -0.29366 -0.27640 -0.26417 -0.24274 -0.23713 -0.22069 -0.04937 -0.03497 -0.02129 -0.02014 0.00211 0.00453 0.01356 0.01687 0.01742 0.02219 0.03001 0.03228 0.03606 0.03946 0.04327 0.04895 0.05205 0.05529 0.05835 0.05905 0.06266 0.06834 0.07126 0.07589 0.08053 0.08082 0.08425 0.08503 0.09231 0.09676 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1.09555 1.10143 1.10721 1.11330 1.12365 1.12538 1.12943 1.13346 1.13563 1.14388 1.14807 1.15285 1.15491 1.15789 1.16228 1.16723 1.17505 1.17592 1.17907 1.18246 1.19105 1.19131 1.19551 1.20032 1.20359 1.20895 1.21554 1.22042 1.22534 1.22999 1.23528 1.24068 1.24265 1.24792 1.25234 1.25566 1.26245 1.26705 1.26839 1.27140 1.27565 1.28218 1.28719 1.29034 1.29423 1.29680 1.30859 1.31076 1.31328 1.31941 1.32094 1.32691 1.32798 1.33505 1.34138 1.34157 1.34386 1.34698 1.35112 1.35378 1.36204 1.36994 1.37229 1.37894 1.38323 1.38727 1.39369 1.40128 1.40606 1.40694 1.41430 1.41911 1.42001 1.42732 1.43289 1.43466 1.43940 1.44596 1.45591 1.46089 1.47192 1.47890 1.48021 1.48192 1.48420 1.49304 1.49507 1.49659 1.50118 1.50556 1.51267 1.51948 1.52117 1.52511 1.53376 1.53705 1.53991 1.54430 1.54779 1.55460 1.56716 1.57460 1.58156 1.58594 1.58882 1.59733 1.60009 1.61067 1.61462 1.62230 1.62550 1.63479 1.63995 1.64295 1.65171 1.65564 1.66870 1.67585 1.68033 1.69204 1.70317 1.71675 1.73963 1.74495 1.76863 1.78012 1.78641 1.78893 1.80247 1.80471 1.81667 1.83358 1.84110 1.85053 1.85962 1.87029 1.87057 1.88598 1.89856 1.90771 1.90853 1.92061 1.92963 1.94192 1.95439 1.95921 1.97183 1.97764 1.98226 1.98768 1.99748 2.00646 2.01166 2.01542 2.02305 2.02969 2.03392 2.03980 2.04459 2.05065 2.06544 2.07446 2.08870 2.09616 2.10385 2.10935 2.11867 2.12757 2.13259 2.14079 2.15470 2.16923 2.17373 2.18568 2.18840 2.19834 2.20717 2.22151 2.23133 2.29313 2.30777 2.32190 2.32636 2.34044 2.35620 2.35812 2.36682 2.37766 2.38321 2.39754 2.41277 2.41307 2.42185 2.43379 2.44852 2.47105 2.47508 2.48422 2.49559 2.49966 2.52488 2.53991 2.54952 2.56218 2.57176 2.59353 2.60486 2.61256 2.62285 2.63151 2.63738 2.65972 2.66637 2.68980 2.70565 2.71269 2.72167 2.72400 2.72970 2.75304 2.76705 2.77526 2.78007 2.78727 2.78905 2.79524 2.79823 2.79942 2.81805 2.82027 2.82556 2.83058 2.83565 2.84363 2.84729 2.85847 2.86376 2.86952 2.87293 2.87659 2.88230 2.88346 2.88661 2.89562 2.89771 2.90341 2.90724 2.90873 2.91460 2.91828 2.92760 2.93122 2.93793 2.94976 2.95424 2.95628 2.96676 2.97228 2.98184 3.00319 3.01224 3.01796 3.02592 3.03556 3.03780 3.04922 3.05671 3.06357 3.06676 3.08002 3.09444 3.10746 3.12245 3.13042 3.13679 3.14490 3.15496 3.16188 3.17287 3.17922 3.18864 3.19726 3.20266 3.21982 3.22482 3.23344 3.23995 3.24707 3.25406 3.25849 3.26601 3.26872 3.28116 3.28636 3.28883 3.29319 3.30792 3.32716 3.32989 3.34347 3.34548 3.34979 3.35607 3.36245 3.36906 3.37356 3.37886 3.38593 3.39459 3.39888 3.40049 3.40585 3.41767 3.42544 3.43023 3.44169 3.45324 3.46066 3.47654 3.48582 3.49361 3.50260 3.52009 3.52781 3.53786 3.53977 3.54618 3.55393 3.57400 3.57574 3.58367 3.58427 3.59489 3.60580 3.61224 3.62227 3.62387 3.64460 3.64766 3.67020 3.67623 3.68269 3.69315 3.70234 3.70396 3.71711 3.72451 3.73286 3.74443 3.75284 3.75642 3.76497 3.77114 3.77933 3.78511 3.79295 3.79566 3.80710 3.80898 3.81642 3.82239 3.83624 3.84855 3.86603 3.88474 3.90800 3.91280 3.93671 3.94730 3.95707 3.96316 3.98565 3.99070 4.00136 4.01495 4.03860 4.06098 4.08247 4.09844 4.11403 4.14262 4.15690 4.16788 4.17866 4.18045 4.18386 4.19075 4.19843 4.20129 4.20594 4.22245 4.24230 4.24419 4.25727 4.26387 4.27026 4.28368 4.28560 4.29412 4.30285 4.31902 4.32405 4.33170 4.33444 4.33574 4.34692 4.35582 4.35870 4.36810 4.37708 4.38207 4.38782 4.41546 4.41936 4.42508 4.43748 4.45718 4.46381 4.46734 4.47824 4.47878 4.48302 4.49047 4.49268 4.51402 4.53317 4.53883 4.54428 4.54910 4.55225 4.55946 4.56651 4.57925 4.58365 4.59559 4.60396 4.64146 4.65281 4.66648 4.67437 4.68819 4.69439 4.70279 4.71386 4.72727 4.74576 4.75071 4.76394 4.78454 4.79779 4.80980 4.81950 4.82186 4.86758 4.87540 4.89116 4.90575 4.93006 4.93764 4.96610 5.00715 5.01451 5.02074 5.04904 5.07438 5.13465 5.15300 5.20895 5.22288 5.23557 5.26856 5.32539 5.33965 5.34879 5.38591 5.42616 5.45251 5.47669 5.49545 5.51525 5.57180 5.57890 5.60035 5.64210 5.67215 5.69658 5.71402 5.72887 5.78872 5.79534 5.81741 5.85499 5.89737 5.91471 5.91905 5.92623 5.95425 5.95932 5.98086 5.99710 6.02115 6.06040 6.08858 6.14107 6.17143 6.19894 6.27538 6.30802 6.36263 6.41747 6.52646 6.58084 6.65258 6.67342 6.79953 6.85417 7.00636 7.08314 7.08477 7.08722 7.11294 7.12433 7.12790 7.13563 7.14634 7.14921 7.15668 7.17260 7.18692 7.23238 7.24331 7.25000 7.25595 7.28199 7.29616 7.30531 7.30726 7.32115 7.32693 7.33200 7.34589 7.35266 7.36783 7.37208 7.38963 7.39648 7.42018 7.44206 7.44826 7.46530 7.47307 7.48652 7.49861 7.51495 7.51839 7.53067 7.53626 7.55176 7.57000 7.59115 7.60020 7.61547 7.62256 7.62351 7.64907 7.65243 7.66496 7.68573 7.75140 7.78338 7.84968 7.85974 7.86066 7.86870 7.87745 7.90939 7.92801 7.93191 7.93586 7.96179 7.96613 7.97529 7.98424 7.99532 8.02043 8.03146 8.05977 8.10220 8.11188 8.17435 8.18776 8.20502 8.23945 8.26428 8.28001 8.29520 8.31198 8.37617 8.40035 8.44285 8.44759 8.46968 8.49009 8.50275 8.51821 8.56217 8.60596 8.68330 8.70889 9.32882 9.38231 9.43306 10.38038 10.64690 10.84739 11.23760 11.41039 14.41356 14.44992 14.48573 14.52353 14.59265 14.67423 14.83735 15.05461 15.09572 15.13191 23.96933 24.00251 24.31885 24.44327 24.49975 24.82899 24.93086 24.94410 24.98662 25.12554 25.14266 25.28233 25.36802 25.41008 25.44319 25.47455 25.68616 25.79493 25.82110 36.17726 50.29642 50.45462 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 O O N C C 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 -0.695843 -0.858611 -0.728959 0.466302 0.557991 0.262363 0.476123 -0.484028 -0.099693 -0.266460 0.685104 -0.484409 -0.282602 -0.195725 -0.401864 -0.420588 0.680362 0.213432 -0.674395 -0.223131 -0.142334 -0.305568 0.176780 0.154652 0.156452 0.174221 0.173676 0.158663 0.154537 0.152123 0.295847 0.153382 0.155304 0.183505 0.159251 0.154776 0.156702 0.157389 0.205277 -0.00000 -1.0378 -0.1796 4.0744 4.2084 -127.1980 -121.0653 -123.8925 -0.5261 4.9147 3.2562 -3.1461 2.9866 0.1595 -0.5261 4.9147 3.2562 -13.4529 37.5834 30.4443 24.0464 -65.9393 23.7722 -22.4796 -16.4975 -0.5556 0.2549 -7046.5712 -2538.0634 -1122.1280 56.7215 -160.5859 -5.1733 -35.0575 17.3307 45.3611 -1429.3281 -1291.7722 -618.4656 50.8094 58.6504 -29.9325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Single Point naproanilide CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.8530403 RMSD=5.966e-09 Dipole=0.4079967,-0.0012613,1.6046402 Quadrupole=-2.3379164,2.4326267,-0.0947103,-0.2242753,-3.6696078,-2.3152829 PG=C01 [X(C19H17N1O2)] 0 0.1773223719 -2.2913675822 0.6212208797 0 -2.0367911894 -1.2910942243 -2.0115795138 0 -1.9290220956 -0.6198227568 0.1851726384 0 -0.6205403784 -2.5461345473 -0.5442227838 0 2.6096312422 0.2920777401 -0.5057818067 0 3.3769082232 0.4134270185 0.6947330806 0 1.2138635286 -1.382233578 0.547164443 0 1.5203000774 -0.6212067526 -0.5572492139 0 3.0206653291 -0.39203074 1.8112589691 0 1.9677277022 -1.2659939709 1.743564821 0 -1.5935454261 -1.4014353453 -0.8656039927 0 -1.3950976762 -3.8296441906 -0.2755847576 0 2.9577947661 1.0975322698 -1.6225708762 0 4.4599434421 1.3287520894 0.7354956296 0 4.0147636106 1.9771427185 -1.5526411912 0 4.7742367351 2.0955765946 -0.3640488197 0 -2.7862418697 0.5017764474 0.2431751235 0 -3.5615163505 0.9476647095 -0.8346365108 0 -2.8450830828 1.1829465607 1.4679862936 0 -4.3777911913 2.0679502028 -0.6738602072 0 -3.6643982186 2.2964380351 1.6133469545 0 -4.4363605616 2.748127372 0.5409790886 0 0.9528275839 -0.6861358525 -1.4762884092 0 3.5964737333 -0.3057414571 2.7264317713 0 1.6904557199 -1.8814222318 2.5912419857 0 -2.0373359301 -4.0587881484 -1.1276841052 0 -2.0146414158 -3.7220923966 0.6176504354 0 -0.6957387441 -4.6547956476 -0.129829678 0 2.3760401716 1.0073208924 -2.5339549885 0 5.0365122351 1.4138975502 1.6507664912 0 -1.4608155182 -0.8458021596 1.0558726095 0 4.2698301888 2.5857116117 -2.4131044392 0 5.6038013704 2.7923588722 -0.3240868248 0 -3.5303771591 0.4299224714 -1.780004677 0 -2.2452953026 0.8324537316 2.3014829317 0 -4.9739077849 2.406153225 -1.5140161974 0 -3.6977345275 2.8117931053 2.5664418699 0 -5.0745086975 3.6168345112 0.6528687345 0 0.0211814462 -2.6713274111 -1.4195591439