Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization naptalam CONF39 water EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 76 76 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C18H13NO3)] C1[X(C18H13NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 278.1974999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0508,1.5492,-.7249;-2.6493,2.4448,2.7177;-.7548,1.3829,2.1899;-.0696,-.5006,-.632;2.3669,-.5311,-.7083;1.1239,-.188,-1.3114;3.5633,-.2452,-1.4196;1.0909,.422,-2.5384;2.4642,-1.1428,.5648;3.4944,.395,-2.6778;4.8075,-.5969,-.8458;-2.2394,-.1988,.3385;2.2842,.7258,-3.2186;-1.0619,.3782,-.3803;3.6841,-1.4718,1.091;-2.765,.4209,1.4764;4.8692,-1.2011,.379;-2.908,-1.2783,-.2233;-3.9603,-.035,2.0186;-4.0926,-1.7393,.3346;-4.6215,-1.1147,1.4521;-2.0707,1.5327,2.1765;-.1407,-1.4134,-.2039;.1437,.6545,-3.0053;1.5725,-1.3509,1.1415;4.414,.6169,-3.205;5.7138,-.3759,-1.3964;2.2305,1.2117,-4.1835;3.7395,-1.939,2.0653;5.8261,-1.4673,.808;-2.5205,-1.7492,-1.1175;-4.3667,.4382,2.9027;-4.6044,-2.58,-.1139;-5.546,-1.4675,1.8885;-.3316,2.1359,2.6333; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485064/Gau-1862690.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485064/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization naptalam CONF39 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 -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 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 15 16 16 17 18 18 19 19 20 20 21 14 22 22 35 6 14 23 6 7 9 8 10 11 13 24 15 25 13 26 17 27 14 16 18 28 17 29 19 22 30 20 31 21 32 21 33 34 1.2207 1.2082 1.3245 0.9709 1.4085 1.3492 1.0107 1.4236 1.4209 1.4158 1.3707 1.4134 1.4145 1.4068 1.0813 1.3687 1.0821 1.3662 1.0829 1.3671 1.0832 1.4954 1.3982 1.3885 1.0817 1.4088 1.082 1.3895 1.4861 1.082 1.3882 1.0823 1.387 1.082 1.3852 1.0816 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 14 6 6 7 4 4 5 5 5 10 6 6 13 5 5 15 7 7 13 7 7 17 14 14 16 8 8 10 1 1 4 9 9 17 12 12 19 11 11 15 12 12 20 16 16 21 18 18 21 19 19 20 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 14 23 23 7 9 9 5 8 8 10 11 11 13 24 24 15 25 25 13 26 26 17 27 27 16 18 18 10 28 28 4 12 12 17 29 29 19 22 22 15 30 30 20 31 31 21 32 32 21 33 33 20 34 34 3 16 16 110.4826 124.6569 117.6686 117.2261 118.3325 123.0329 118.6346 118.821 120.6731 120.5017 119.72 119.175 121.1021 120.565 120.2199 119.1997 120.7168 120.3758 118.9057 120.3435 119.0009 120.6556 120.8645 118.6206 120.5148 121.0725 118.9882 119.5319 120.5145 119.0903 120.3886 124.4341 120.8684 114.6734 120.6161 119.7089 119.674 119.7023 122.6413 117.6188 119.984 120.2604 119.7544 120.4244 120.0137 119.5414 120.406 119.8975 119.6789 120.0235 119.685 120.288 119.9004 119.7731 120.3259 123.8269 123.5117 112.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 14 14 23 23 6 6 23 23 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 11 11 5 5 10 10 6 6 24 24 5 5 25 25 7 7 26 26 7 7 27 27 16 16 18 18 14 14 18 18 14 14 16 16 9 9 29 29 12 12 22 22 12 12 19 19 12 12 31 31 16 16 32 32 18 18 33 33 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 2 16 5 8 5 8 1 12 1 12 4 8 4 8 10 11 10 11 15 25 15 25 13 24 13 24 13 26 13 26 17 27 17 27 10 28 10 28 17 29 17 29 8 28 8 28 15 30 15 30 1 4 1 4 19 22 19 22 20 31 20 31 11 30 11 30 21 32 21 32 2 3 2 3 21 33 21 33 20 34 20 34 19 34 19 34 -4.1656 178.5258 128.2344 -52.5044 -43.8483 135.4129 0.8508 179.0741 172.9654 -8.8113 178.249 -1.0135 -1.7507 178.9868 1.5551 -179.0611 -178.4452 0.9386 178.9676 -1.5082 -1.0321 178.4921 -179.6048 -1.0434 -0.3561 178.2054 -0.7412 179.3567 179.8872 -0.015 -0.1944 179.9243 179.1806 -0.7007 1.2164 -179.7057 -177.3596 1.7184 0.3691 -179.9826 -179.162 0.4863 -0.6526 -179.7186 179.2478 0.1819 -0.4832 179.9055 179.3958 -0.2155 -51.5876 130.1196 121.0512 -57.2415 171.5205 -10.7677 -1.0789 176.6329 -172.5267 5.8218 0.2276 178.5761 0.4023 -179.9845 -179.2461 0.3671 1.1466 179.616 -176.6789 1.7905 145.9008 -36.7807 -36.3423 140.9762 0.5682 179.8893 -177.7881 1.533 -0.3529 179.3714 -178.8256 0.8986 -0.5071 179.7702 -179.8241 0.4532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1652.3796907635 35 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= 562 RedAO= T EigKep= 1.01D-06 NBF= 562 NBsUse= 556 1.00D-06 EigRej= 9.50D-07 NBFU= 556 Berny optimization. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00677 0.01208 0.01684 0.01816 0.01829 0.01853 0.01876 0.01940 0.01987 0.02100 0.02106 0.02127 0.02160 0.02208 0.02232 0.02237 0.02241 0.02245 0.02254 0.02261 0.02265 0.02272 0.02293 0.02333 0.02350 0.02372 0.02416 0.02485 0.03404 0.05127 0.07716 0.14729 0.15403 0.15936 0.15973 0.15993 0.15999 0.16000 0.16000 0.16002 0.16014 0.16042 0.16067 0.16216 0.21351 0.21981 0.22008 0.22121 0.22236 0.22612 0.22699 0.23622 0.24031 0.24315 0.24745 0.24882 0.25007 0.25673 0.27202 0.29564 0.30650 0.33185 0.33986 0.35612 0.35645 0.35727 0.35759 0.35763 0.35770 0.35796 0.35816 0.35830 0.35887 0.35973 0.37804 0.40874 0.41747 0.42095 0.43188 0.43479 0.43581 0.44312 0.44802 0.45456 0.46028 0.47553 0.47678 0.48053 0.49010 0.49595 0.49838 0.50359 0.51227 0.51540 0.53652 0.56318 0.90708 0.96403 -1.86268071e-06 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 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 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 2.33221 2.30040 2.54097 1.83787 2.68481 2.56342 1.91198 2.70245 2.70904 2.68630 2.60374 2.68219 2.68468 2.66746 2.04419 2.60063 2.04668 2.59657 2.04938 2.59745 2.05001 2.83964 2.65838 2.63767 2.04806 2.67297 2.04860 2.63917 2.81529 2.04846 2.63576 2.04771 2.63194 2.04683 2.63162 2.04776 2.04729 1.90344 2.19452 2.04795 2.03463 2.06042 2.15277 2.06998 2.07363 2.10154 2.10789 2.08864 2.07698 2.11751 2.10321 2.08790 2.09200 2.10809 2.09612 2.07890 2.10232 2.07362 2.10725 2.11135 2.06732 2.10452 2.11274 2.08214 2.08301 2.10360 2.07833 2.10116 2.16926 2.10829 2.00537 2.10510 2.08996 2.08811 2.09081 2.14648 2.04528 2.09471 2.09861 2.08984 2.10298 2.08708 2.09277 2.10187 2.08004 2.10099 2.09588 2.08845 2.09881 2.09168 2.09124 2.10026 2.14384 2.16324 1.97510 -0.07946 3.10850 2.32660 -0.83217 -0.69207 2.43235 0.00781 3.12486 3.02731 -0.13883 3.10606 -0.01829 -0.04247 3.11636 0.02285 -3.13007 -3.11213 0.01813 3.13238 -0.02214 -0.01620 3.11247 -3.12536 0.00331 -0.00128 3.12739 -0.00806 3.13377 -3.13805 0.00377 -0.00710 3.13784 3.12297 -0.01527 0.01692 -3.13943 -3.11173 0.01511 0.00290 3.13833 -3.12589 0.00954 -0.01203 -3.13868 3.12932 0.00267 -0.00637 -3.14026 3.13180 -0.00209 -0.90677 2.25843 2.12362 -0.99437 3.01231 -0.16801 -0.01803 3.08484 -3.02637 0.08637 0.00593 3.11868 0.00865 -3.14061 -3.12679 0.00714 0.01812 3.13409 -3.08695 0.02901 2.51412 -0.67444 -0.66526 2.42937 0.00626 3.13689 -3.10639 0.02424 -0.00591 3.13137 -3.12157 0.01572 -0.00632 3.13960 -3.13688 0.00904 0.00006 0.00027 -0.00017 0.00000 -0.00002 0.00002 0.00001 -0.00009 -0.00003 -0.00008 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00008 0.00007 -0.00013 0.00010 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 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-0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00013 0.00013 0.00013 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00009 -0.00006 -0.00010 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 2.33221 2.30037 2.54101 1.83787 2.68482 2.56341 1.91198 2.70246 2.70904 2.68631 2.60374 2.68219 2.68469 2.66745 2.04419 2.60063 2.04668 2.59657 2.04938 2.59745 2.05001 2.83965 2.65838 2.63767 2.04806 2.67297 2.04860 2.63917 2.81530 2.04846 2.63576 2.04771 2.63194 2.04683 2.63162 2.04776 2.04729 1.90342 2.19450 2.04796 2.03465 2.06042 2.15278 2.06997 2.07365 2.10152 2.10788 2.08864 2.07698 2.11750 2.10322 2.08790 2.09199 2.10810 2.09613 2.07889 2.10232 2.07362 2.10724 2.11135 2.06732 2.10451 2.11273 2.08215 2.08300 2.10360 2.07833 2.10116 2.16925 2.10829 2.00539 2.10511 2.08995 2.08811 2.09081 2.14648 2.04528 2.09471 2.09861 2.08984 2.10298 2.08708 2.09276 2.10187 2.08005 2.10098 2.09587 2.08845 2.09881 2.09168 2.09124 2.10026 2.14383 2.16326 1.97510 -0.07971 3.10821 2.32650 -0.83225 -0.69231 2.43212 0.00773 3.12479 3.02737 -0.13875 3.10607 -0.01830 -0.04247 3.11634 0.02284 -3.13008 -3.11214 0.01812 3.13239 -0.02211 -0.01619 3.11249 -3.12537 0.00332 -0.00127 3.12741 -0.00805 3.13377 -3.13804 0.00378 -0.00710 3.13784 3.12297 -0.01528 0.01691 -3.13943 -3.11175 0.01510 0.00290 3.13833 -3.12591 0.00952 -0.01204 -3.13869 3.12932 0.00267 -0.00637 -3.14026 3.13180 -0.00208 -0.90663 2.25855 2.12376 -0.99424 3.01229 -0.16803 -0.01804 3.08481 -3.02636 0.08637 0.00594 3.11868 0.00864 -3.14061 -3.12680 0.00713 0.01813 3.13408 -3.08693 0.02902 2.51403 -0.67450 -0.66535 2.42931 0.00626 3.13689 -3.10638 0.02425 -0.00591 3.13137 -3.12155 0.01573 -0.00633 3.13960 -3.13689 0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000034 0.000518 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.015790e-07 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 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 15 16 16 17 18 18 19 19 20 20 21 14 22 22 35 6 14 23 6 7 9 8 10 11 13 24 15 25 13 26 17 27 14 16 18 28 17 29 19 22 30 20 31 21 32 21 33 34 1.2342 1.2173 1.3446 0.9726 1.4207 1.3565 1.0118 1.4301 1.4336 1.4215 1.3778 1.4194 1.4207 1.4116 1.0817 1.3762 1.0831 1.374 1.0845 1.3745 1.0848 1.5027 1.4068 1.3958 1.0838 1.4145 1.0841 1.3966 1.4898 1.084 1.3948 1.0836 1.3928 1.0831 1.3926 1.0836 1.0834 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 6 6 14 6 6 7 4 4 5 5 5 10 6 6 13 5 5 15 7 7 13 7 7 17 14 14 16 8 8 10 1 1 4 9 9 17 12 12 19 11 11 15 12 12 20 16 16 21 18 18 21 19 19 20 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 14 23 23 7 9 9 5 8 8 10 11 11 13 24 24 15 25 25 13 26 26 17 27 27 16 18 18 10 28 28 4 12 12 17 29 29 19 22 22 15 30 30 20 31 31 21 32 32 21 33 33 20 34 34 3 16 16 109.0591 125.7366 117.3388 116.5754 118.0533 123.3444 118.6012 118.81 120.4095 120.7731 119.6702 119.0021 121.3245 120.5052 119.6278 119.8629 120.7847 120.099 119.1123 120.454 118.8095 120.7364 120.9712 118.4485 120.58 121.0509 119.2978 119.3475 120.5275 119.0793 120.3878 124.2892 120.7964 114.8994 120.6136 119.7458 119.6396 119.7944 122.9844 117.186 120.0182 120.2414 119.7389 120.4917 119.5806 119.9071 120.4281 119.1778 120.3777 120.0848 119.6591 120.2531 119.8443 119.819 120.3363 122.8327 123.9448 113.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 14 14 23 23 6 6 23 23 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 11 11 5 5 10 10 6 6 24 24 5 5 25 25 7 7 26 26 7 7 27 27 16 16 18 18 14 14 18 18 14 14 16 16 9 9 29 29 12 12 22 22 12 12 19 19 12 12 31 31 16 16 32 32 18 18 33 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 22 22 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 2 16 5 8 5 8 1 12 1 12 4 8 4 8 10 11 10 11 15 25 15 25 13 24 13 24 13 26 13 26 17 27 17 27 10 28 10 28 17 29 17 29 8 28 8 28 15 30 15 30 1 4 1 4 19 22 19 22 20 31 20 31 11 30 11 30 21 32 21 32 2 3 2 3 21 33 21 33 20 34 20 34 19 34 19 -4.5526 178.1039 133.3041 -47.6798 -39.6526 139.3635 0.4473 179.0413 173.4519 -7.9541 177.9643 -1.0481 -2.4336 178.554 1.3093 -179.3398 -178.3121 1.0388 179.472 -1.2688 -0.928 178.3312 -179.0702 0.1899 -0.0736 179.1865 -0.4617 179.5516 -179.7972 0.2162 -0.4068 179.7852 178.933 -0.875 0.9692 -179.8759 -178.2891 0.8657 0.166 179.813 -179.1004 0.5466 -0.6894 -179.8332 179.2969 0.1532 -0.365 -179.9237 179.439 -0.1198 -51.9539 129.3984 121.6746 -56.9732 172.5926 -9.6264 -1.0328 176.7482 -173.3983 4.9489 0.3399 178.6871 0.4954 -179.9437 -179.152 0.409 1.0384 179.5699 -176.8691 1.6623 144.0483 -38.6424 -38.1165 139.1928 0.3588 179.7304 -177.9831 1.3886 -0.3389 179.4142 -178.8527 0.9004 -0.3621 179.8861 -179.73 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0336748637 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0508,1.5492,-.7249;-2.6493,2.4448,2.7177;-.7547,1.3829,2.1899;-.0696,-.5006,-.632;2.3669,-.5311,-.7083;1.1239,-.1879,-1.3114;3.5633,-.2452,-1.4196;1.0909,.422,-2.5384;2.4642,-1.1428,.5648;3.4944,.395,-2.6778;4.8075,-.5969,-.8458;-2.2394,-.1988,.3385;2.2842,.7258,-3.2186;-1.0619,.3783,-.3803;3.6841,-1.4718,1.091;-2.765,.4209,1.4764;4.8692,-1.2011,.379;-2.908,-1.2783,-.2233;-3.9603,-.035,2.0186;-4.0926,-1.7393,.3346;-4.6215,-1.1147,1.4521;-2.0707,1.5327,2.1765;-.1407,-1.4134,-.2039;.1437,.6545,-3.0053;1.5726,-1.3509,1.1415;4.414,.6169,-3.205;5.7138,-.3759,-1.3964;2.2305,1.2117,-4.1835;3.7395,-1.939,2.0653;5.8261,-1.4673,.808;-2.5205,-1.7492,-1.1175;-4.3667,.4382,2.9027;-4.6044,-2.58,-.1139;-5.546,-1.4675,1.8885;-.3316,2.1359,2.6333; 0.000000 3.899913 0.000000 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8.350849 2.420844 9.589382 2.414969 1.392761 1.392592 0.000000 3.094148 1.217317 1.344624 4.027964 5.783649 5.078253 7.027565 5.787753 5.656290 7.545476 7.954722 2.545650 7.006536 3.000685 6.763041 1.489787 7.847833 3.807738 2.463964 4.280408 3.757603 0.000000 3.156579 5.479096 3.775702 1.011775 2.696687 2.088662 4.078257 3.242181 2.710444 4.773389 5.061691 2.489186 4.447601 2.022823 4.028960 3.624354 5.047440 2.775728 4.638865 4.009325 4.796379 4.272409 0.000000 2.630677 6.534220 5.273427 2.647146 3.420053 2.131260 3.892034 1.081739 4.637282 3.393106 5.312623 4.190580 2.164083 2.862056 5.839715 5.323827 6.126863 4.620167 6.529100 5.974853 6.807716 5.640678 3.521416 0.000000 4.444262 6.066348 3.923151 2.579941 2.176683 2.762884 3.441991 4.131559 1.083056 4.636669 3.885667 4.117291 4.901861 3.570761 2.125383 4.785549 3.400463 4.682535 5.817503 5.725810 6.227471 4.913556 2.148979 4.833099 0.000000 6.139417 9.481712 7.597148 5.313949 3.442765 3.893464 2.161993 3.407578 4.614362 1.084483 2.693459 7.631977 2.141793 6.215064 4.853664 8.633730 4.062954 8.174921 9.954569 9.558886 10.369679 8.555871 5.840225 4.295219 5.572056 0.000000 7.178572 9.902896 7.755019 5.865340 3.435637 4.612176 2.159510 4.849577 3.887744 2.687871 1.084821 8.205956 4.056253 6.966868 3.405576 9.078787 2.140862 8.775737 10.343601 10.074281 10.794617 8.917959 6.073423 5.913081 4.970447 2.449033 0.000000 4.774156 8.530872 7.051547 4.584302 3.909705 3.393046 3.411342 2.157345 5.330345 2.137565 4.610182 6.543192 1.083786 5.112531 6.123236 7.612607 5.824722 7.012580 8.892088 8.387838 9.236356 7.687993 5.357697 2.476982 5.968506 2.476548 4.756349 0.000000 6.692942 8.017698 5.814128 4.915790 3.413847 4.639346 3.897246 5.842059 2.132965 5.316341 3.392196 6.533291 6.123758 5.956126 1.084070 7.060018 2.166240 7.061711 8.016380 8.008340 8.449037 6.972407 4.515622 6.759904 2.441015 5.919439 4.295644 7.190555 0.000000 7.806131 9.755826 7.507355 6.179801 3.907993 5.337228 3.416580 6.127263 3.399514 4.609945 2.136625 8.250917 5.821798 7.319307 2.167245 8.934184 1.083997 8.809243 10.052590 9.933872 10.510307 8.748142 6.053094 7.192480 4.284107 4.757377 2.472357 6.739551 2.488317 0.000000 3.656044 5.705956 4.934471 2.812605 5.050698 3.999641 6.285600 4.512357 5.270186 6.608002 7.419988 2.148419 5.856847 2.693045 6.562053 3.401093 7.539885 1.083600 3.868179 2.150988 3.395588 4.688937 2.574148 4.147842 4.657929 7.653040 8.353971 6.457749 6.986212 8.546072 0.000000 5.061311 2.655411 3.796560 5.658355 7.755971 6.981936 9.123962 7.725840 7.463207 9.693704 10.046630 3.402522 9.075863 4.673071 8.560851 2.144433 9.806648 3.867905 1.083137 3.394788 2.153767 2.632992 5.567074 7.420357 6.519241 10.754799 11.072161 9.737017 8.590354 10.680318 4.951268 0.000000 5.521399 6.116845 6.030121 5.044097 7.293598 6.361703 8.611944 6.955193 7.218335 9.045394 9.643291 3.400610 8.318540 4.647160 8.410302 3.876716 9.559513 2.148372 3.394512 1.083629 2.152707 5.363871 4.623931 6.533310 6.386451 10.099501 10.630008 8.903419 8.592990 10.494400 2.471389 4.294120 0.000000 6.053594 4.963500 5.609833 6.134129 8.411371 7.550655 9.813314 8.256816 8.144373 10.353987 10.782608 3.884497 9.664554 5.381301 9.283039 3.400091 10.554947 3.398815 2.148052 2.153381 1.083382 4.611137 5.806925 7.854918 7.171292 11.437215 11.821898 10.294238 9.310458 11.448225 4.292940 2.479275 2.485749 0.000000 3.523836 2.325808 0.972560 4.264387 5.224243 4.884737 6.278976 5.649894 5.020654 6.887997 7.007767 3.827939 6.610023 3.613697 5.900812 3.208187 6.851900 5.187207 4.277868 5.902707 5.527942 1.899460 4.610383 5.787562 4.485594 7.796867 7.906343 7.353042 6.105198 7.658874 5.875501 4.362739 6.968527 6.394487 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9192,-1.2202,1.4643;3.7288,1.3645,2.3099;1.6668,1.6654,1.46;-.1725,-.6219,-.4592;-2.5054,.127,-.323;-1.5109,-.8635,-.0485;-3.8586,-.1526,.0587;-1.8446,-2.0411,.5842;-2.2172,1.3722,-.9452;-4.1659,-1.3735,.7139;-4.8652,.8113,-.2172;2.2344,-.4946,-.3861;-3.1775,-2.2915,.9756;.9352,-.8056,.302;-3.2179,2.2834,-1.1944;3.1878,.3499,.2112;-4.5559,2.0007,-.8327;2.5548,-1.157,-1.5722;4.4468,.4989,-.3747;3.8095,-.9913,-2.1586;4.7572,-.1663,-1.5582;2.9083,1.1497,1.4367;-.035,-.1812,-1.3595;-1.08,-2.7831,.7708;-1.199,1.6198,-1.2189;-5.193,-1.5674,1.003;-5.8868,.589,.0723;-3.4138,-3.2246,1.4736;-2.9787,3.2292,-1.667;-5.3331,2.7283,-1.0364;1.8312,-1.825,-2.0241;5.1708,1.1572,.0898;4.0454,-1.5155,-3.0772;5.7336,-.0362,-2.0092;1.5389,2.1479,2.2947; 0.5634717 0.1533813 0.1485166 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= 581 581 581 581 581 MxSgAt= 35 MxSgA2= 35. 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 556 1.00D-06 EigRej= 9.06D-07 NBFU= 556 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= 581 579 579 581 581 MxSgAt= 35 MxSgA2= 35. 1 -1.03797178e+00 1.21220591e-01 -3.01037226e+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 8 8 8 7 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 0.000445142 0.019115709 -0.006053934 -0.006799309 0.013758537 0.007948392 0.015248256 -0.001768127 0.000790224 -0.000937333 -0.004641695 0.000601938 -0.003428497 -0.001522349 0.002580226 0.004318155 -0.000257460 -0.000898178 0.004306471 0.001252577 -0.002608947 -0.003641221 0.001762342 -0.004827417 -0.004721948 -0.000732232 0.002187235 0.004579984 0.000734287 -0.001663237 0.003609686 0.001115699 -0.002855365 0.001322696 0.000551391 -0.002370965 -0.002113987 0.002273062 -0.004110780 -0.003454889 -0.013139466 0.005155932 0.001924053 -0.002160311 0.004385215 0.000287368 0.002112593 0.001627431 0.003859116 -0.001872719 0.003336374 0.000840611 -0.003529686 -0.004142972 -0.003397884 0.000939838 0.004486054 -0.002230041 -0.004081988 -0.002238008 -0.004312756 -0.001290019 0.002414688 -0.005927636 -0.009667178 -0.005957034 -0.000496460 -0.000873547 0.000790307 -0.001397924 0.000340700 0.001153658 -0.000867426 0.000209863 -0.000060217 0.001146290 0.000074025 -0.000334069 0.000839323 0.000286946 -0.000788451 -0.000179283 0.000625202 -0.001411559 0.000233472 -0.000638541 0.001427828 0.001317355 -0.000387630 0.000662665 0.000961765 0.000086209 -0.000781490 0.000811514 0.001339762 0.000752606 -0.000733035 -0.001139821 -0.000653640 -0.001246640 -0.000432264 0.000595128 -0.000164989 0.001556289 0.000860363 0.019115709 0.004092504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -974.532285194109 -974.532286702185 -0.000001508077 -974.532286703888 -0.000000001703 -974.532286720139 -0.000000016250 -974.532286721833 -0.000000001694 -974.532286721997 -0.000000000164 -974.532286722061 -0.000000000064 -974.532286722017 0.000000000044 -974.532286722 8 9.704522515510e+02 -5.552622217509e+03 1.967330034870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414884580 LenY= 1414542940 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) PT82710.200S 2024-09-11T21:10:13.000 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 O O O N 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 -0.399258 -0.397963 -0.211679 0.137435 0.438799 -0.483155 0.340121 0.283926 -0.255597 -0.277349 0.104769 0.243886 -0.338342 -0.078993 -0.586625 0.339788 -0.384277 -0.104765 -0.302821 -0.305214 -0.330752 0.023462 0.334352 0.168698 0.159050 0.159799 0.160506 0.167620 0.163274 0.164652 0.181549 0.175172 0.175386 0.175097 0.359448 -0.00000 -19.18128 -19.13234 -19.11250 -14.36168 -10.32829 -10.29967 -10.22822 -10.21076 -10.21023 -10.19648 -10.19419 -10.19312 -10.19261 -10.19066 -10.18848 -10.18119 -10.18115 -10.17984 -10.17950 -10.17934 -10.17848 -10.17804 -1.12496 -1.06180 -1.03673 -0.95614 -0.88558 -0.87808 -0.83028 -0.79186 -0.78475 -0.76978 -0.75147 -0.72995 -0.68388 -0.66092 -0.63422 -0.62922 -0.61712 -0.60378 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1.02994 1.04322 1.04964 1.06790 1.06835 1.07217 1.08457 1.09516 1.10802 1.10974 1.11113 1.12384 1.12969 1.13978 1.14526 1.14775 1.16128 1.16436 1.16671 1.17050 1.19871 1.20792 1.22435 1.24286 1.25005 1.28096 1.28766 1.30067 1.32251 1.33042 1.33878 1.35682 1.36006 1.38382 1.39320 1.40933 1.45985 1.47498 1.48806 1.49226 1.49352 1.49905 1.50212 1.50873 1.51355 1.51816 1.52560 1.53050 1.54616 1.55155 1.56411 1.56735 1.57233 1.57995 1.58804 1.59425 1.59615 1.61113 1.62602 1.63350 1.65596 1.66279 1.67102 1.67575 1.68651 1.69984 1.70817 1.73557 1.73952 1.74722 1.75334 1.75642 1.76356 1.76729 1.77568 1.78097 1.79580 1.80145 1.82019 1.82503 1.85308 1.86456 1.87785 1.87888 1.88220 1.88980 1.90899 1.91379 1.91864 1.92183 1.92637 1.93857 1.94881 1.95071 1.95536 1.95989 1.96683 1.97747 1.98610 1.98645 1.99645 2.01080 2.01254 2.01502 2.04544 2.04966 2.06310 2.07747 2.08490 2.08993 2.12042 2.12939 2.16081 2.17529 2.18988 2.19815 2.21381 2.24316 2.26908 2.27230 2.29881 2.34586 2.35059 2.35651 2.37902 2.39006 2.39523 2.40299 2.41923 2.42748 2.44635 2.45492 2.47908 2.52030 2.54451 2.55448 2.57950 2.59403 2.61004 2.61502 2.64471 2.65935 2.66445 2.68059 2.69756 2.70268 2.70437 2.70624 2.71296 2.72305 2.73469 2.73712 2.75170 2.75278 2.75895 2.76764 2.77319 2.77917 2.78731 2.79081 2.79629 2.80221 2.80789 2.81515 2.82782 2.83157 2.83759 2.83911 2.85697 2.86313 2.87533 2.88817 2.89388 2.90095 2.90684 2.91928 2.93425 2.93963 2.95304 2.96807 2.99422 3.02076 3.03110 3.06409 3.07021 3.07940 3.09766 3.10979 3.14969 3.16155 3.18776 3.20812 3.22220 3.22765 3.25601 3.29812 3.33388 3.34072 3.34092 3.34884 3.36304 3.39175 3.39939 3.40732 3.41340 3.46191 3.50869 3.52336 3.52853 3.55055 3.56214 3.57073 3.59017 3.61394 3.63784 3.64112 3.67818 3.72508 3.77059 3.82999 3.93921 3.95954 4.00571 4.03001 4.03741 4.05192 4.05680 4.06707 4.07883 4.15288 4.17750 4.20793 4.24694 4.29794 4.37976 4.82412 4.83153 4.83900 4.85804 5.02570 5.05428 5.07753 5.13923 5.15871 5.26175 5.42498 5.59848 5.77746 5.84039 23.54011 23.59404 23.80209 23.80994 23.86676 23.91262 23.93735 23.94944 23.95466 23.96728 24.00173 24.05931 24.07889 24.10169 24.12190 24.17407 24.18608 24.19321 35.64115 49.86731 49.99135 50.02590 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 O O O N 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 -0.407037 -0.390046 -0.218949 0.143243 0.528112 -0.420555 0.269196 0.206092 -0.282785 -0.292824 0.081625 0.211012 -0.316185 -0.180486 -0.568413 0.421938 -0.379027 -0.130451 -0.265477 -0.260083 -0.331476 0.020612 0.329845 0.171615 0.161528 0.162059 0.162631 0.169854 0.165584 0.166917 0.183186 0.178278 0.178184 0.177844 0.354437 -0.00000 -1.05557744e+00 5.27550022e-01 -3.02523632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6830 1.3409 -7.6894 8.2537 -113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700 7.1813 2.7027 -9.8840 -2.6752 -24.5007 3.2700 -46.3057 17.3322 -19.8776 -20.3926 -2.1988 -80.7421 2.4698 2.3453 1.0840 24.7119 -6963.2124 -1356.8656 -1157.2917 -64.1669 -497.9661 15.1718 -12.9589 -130.3045 76.5556 -1489.5398 -1604.1224 -393.2075 -102.4709 -9.1811 -55.7449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -974.5322867 2.753E-9 5.796E-5 9.3832844,-10.4137415,1.0304571,16.4089608,0.2706943,-4.1041568 C01 [X(C18H13N1O3)] 0.8908566 -3.1210642 0.099702 0.000004713 0.000059712 -0.000030921 -0.000162188 0.000184267 0.000104583 -0.000183218 0.000037643 -0.000081920 0.000048608 -0.000036752 -0.000029011 0.000005488 -0.000028181 0.000052179 0.000046446 0.000018750 -0.000010121 0.000013672 -0.000000165 0.000006531 -0.000031589 0.000011533 -0.000007463 -0.000055973 -0.000007602 -0.000041765 -0.000037549 0.000020473 -0.000021077 -0.000006073 -0.000004806 -0.000012126 0.000026826 -0.000018390 0.000018510 0.000053462 -0.000003773 0.000011174 -0.000058625 -0.000043887 0.000047185 0.000023898 -0.000001478 -0.000007654 0.000024178 0.000007614 0.000069663 -0.000026667 -0.000002784 0.000013541 0.000006846 0.000014401 -0.000038131 -0.000010215 -0.000009298 0.000017978 -0.000026848 0.000031702 0.000045976 0.000010480 -0.000018956 -0.000036650 0.000318513 -0.000204101 -0.000179951 0.000010224 0.000014557 0.000039571 0.000007104 -0.000008491 0.000012336 -0.000032523 0.000011892 -0.000014932 0.000007132 -0.000002923 0.000011818 -0.000002546 -0.000001204 0.000002294 -0.000000194 0.000003571 0.000005968 -0.000000322 -0.000005982 -0.000006578 -0.000001670 -0.000010899 0.000001856 0.000006053 0.000013958 0.000003306 0.000004844 0.000015584 0.000000563 0.000005868 0.000003449 -0.000019959 -0.000002139 0.000004479 -0.000005500 0.000013989 -0.000043915 0.000078727 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization naptalam CONF39 water EM64L-G16RevC.01 99 C1[X(C18H13NO3)] 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; Optimization naptalam CONF39 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 15 16 16 17 18 18 19 19 20 20 21 14 22 22 35 6 14 23 6 7 9 8 10 11 13 24 15 25 13 26 17 27 14 16 18 28 17 29 19 22 30 20 31 21 32 21 33 34 1.2342 1.2173 1.3446 0.9726 1.4207 1.3565 1.0118 1.4301 1.4336 1.4215 1.3778 1.4194 1.4207 1.4116 1.0817 1.3762 1.0831 1.374 1.0845 1.3745 1.0848 1.5027 1.4068 1.3958 1.0838 1.4145 1.0841 1.3966 1.4898 1.084 1.3948 1.0836 1.3928 1.0831 1.3926 1.0836 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 6 6 14 6 6 7 4 4 5 5 5 10 6 6 13 5 5 15 7 7 13 7 7 17 14 14 16 8 8 10 1 1 4 9 9 17 12 12 19 11 11 15 12 12 20 16 16 21 18 18 21 19 19 20 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 14 23 23 7 9 9 5 8 8 10 11 11 13 24 24 15 25 25 13 26 26 17 27 27 16 18 18 10 28 28 4 12 12 17 29 29 19 22 22 15 30 30 20 31 31 21 32 32 21 33 33 20 34 34 3 16 16 109.0591 125.7366 117.3388 116.5754 118.0533 123.3444 118.6012 118.81 120.4095 120.7731 119.6702 119.0021 121.3245 120.5052 119.6278 119.8629 120.7847 120.099 119.1123 120.454 118.8095 120.7364 120.9712 118.4485 120.58 121.0509 119.2978 119.3475 120.5275 119.0793 120.3878 124.2892 120.7964 114.8994 120.6136 119.7458 119.6396 119.7944 122.9844 117.186 120.0182 120.2414 119.7389 120.4917 119.5806 119.9071 120.4281 119.1778 120.3777 120.0848 119.6591 120.2531 119.8443 119.819 120.3363 122.8327 123.9448 113.1651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 35 14 14 23 23 6 6 23 23 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 11 11 5 5 10 10 6 6 24 24 5 5 25 25 7 7 26 26 7 7 27 27 16 16 18 18 14 14 18 18 14 14 16 16 9 9 29 29 12 12 22 22 12 12 19 19 12 12 31 31 16 16 32 32 18 18 33 33 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 2 16 5 8 5 8 1 12 1 12 4 8 4 8 10 11 10 11 15 25 15 25 13 24 13 24 13 26 13 26 17 27 17 27 10 28 10 28 17 29 17 29 8 28 8 28 15 30 15 30 1 4 1 4 19 22 19 22 20 31 20 31 11 30 11 30 21 32 21 32 2 3 2 3 21 33 21 33 20 34 20 34 19 34 19 34 -4.5526 178.1039 133.3041 -47.6798 -39.6526 139.3635 0.4473 179.0413 173.4519 -7.9541 177.9643 -1.0481 -2.4336 178.554 1.3093 -179.3398 -178.3121 1.0388 179.472 -1.2688 -0.928 178.3312 -179.0702 0.1899 -0.0736 179.1865 -0.4617 179.5516 -179.7972 0.2162 -0.4068 179.7852 178.933 -0.875 0.9692 -179.8759 -178.2891 0.8657 0.166 179.813 -179.1004 0.5466 -0.6894 -179.8332 179.2969 0.1532 -0.365 -179.9237 179.439 -0.1198 -51.9539 129.3984 121.6746 -56.9732 172.5926 -9.6264 -1.0328 176.7482 -173.3983 4.9489 0.3399 178.6871 0.4954 -179.9437 -179.152 0.409 1.0384 179.5699 -176.8691 1.6623 144.0483 -38.6424 -38.1165 139.1928 0.3588 179.7304 -177.9831 1.3886 -0.3389 179.4142 -178.8527 0.9004 -0.3621 179.8861 -179.73 0.5182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00271 0.00702 0.00719 0.01311 0.01360 0.01531 0.01631 0.01661 0.01672 0.01680 0.01749 0.01874 0.01980 0.02006 0.02166 0.02184 0.02218 0.02259 0.02331 0.02349 0.02455 0.02502 0.02545 0.02694 0.02757 0.02769 0.02791 0.02813 0.03081 0.05071 0.07401 0.10881 0.10911 0.11097 0.11627 0.11791 0.11955 0.12213 0.12217 0.12252 0.12375 0.12524 0.13236 0.14864 0.16970 0.17857 0.18539 0.18664 0.18834 0.19086 0.19189 0.19247 0.19641 0.19787 0.19874 0.20358 0.20812 0.22130 0.23563 0.24170 0.24648 0.27341 0.28328 0.31774 0.33388 0.33743 0.34673 0.35483 0.35656 0.35692 0.35787 0.35835 0.35891 0.35915 0.35998 0.36015 0.36213 0.36495 0.37483 0.37895 0.39329 0.39654 0.41609 0.42617 0.43091 0.43956 0.45526 0.46077 0.46613 0.47283 0.47969 0.48730 0.49688 0.49924 0.50271 0.50521 0.73006 0.79435 Angle between quadratic step and forces= 73.58 degrees. 1 2 3 0.00255255 0.00000631 0.00000000 0.00000346 0.00000013 0.00000013 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 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 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 2.33221 2.30040 2.54097 1.83787 2.68481 2.56342 1.91198 2.70245 2.70904 2.68630 2.60374 2.68219 2.68468 2.66746 2.04419 2.60063 2.04668 2.59657 2.04938 2.59745 2.05001 2.83964 2.65838 2.63767 2.04806 2.67297 2.04860 2.63917 2.81529 2.04846 2.63576 2.04771 2.63194 2.04683 2.63162 2.04776 2.04729 1.90344 2.19452 2.04795 2.03463 2.06042 2.15277 2.06998 2.07363 2.10154 2.10789 2.08864 2.07698 2.11751 2.10321 2.08790 2.09200 2.10809 2.09612 2.07890 2.10232 2.07362 2.10725 2.11135 2.06732 2.10452 2.11274 2.08214 2.08301 2.10360 2.07833 2.10116 2.16926 2.10829 2.00537 2.10510 2.08996 2.08811 2.09081 2.14648 2.04528 2.09471 2.09861 2.08984 2.10298 2.08708 2.09277 2.10187 2.08004 2.10099 2.09588 2.08845 2.09881 2.09168 2.09124 2.10026 2.14384 2.16324 1.97510 -0.07946 3.10850 2.32660 -0.83217 -0.69207 2.43235 0.00781 3.12486 3.02731 -0.13883 3.10606 -0.01829 -0.04247 3.11636 0.02285 -3.13007 -3.11213 0.01813 3.13238 -0.02214 -0.01620 3.11247 -3.12536 0.00331 -0.00128 3.12739 -0.00806 3.13377 -3.13805 0.00377 -0.00710 3.13784 3.12297 -0.01527 0.01692 -3.13943 -3.11173 0.01511 0.00290 3.13833 -3.12589 0.00954 -0.01203 -3.13868 3.12932 0.00267 -0.00637 -3.14026 3.13180 -0.00209 -0.90677 2.25843 2.12362 -0.99437 3.01231 -0.16801 -0.01803 3.08484 -3.02637 0.08637 0.00593 3.11868 0.00865 -3.14061 -3.12679 0.00714 0.01812 3.13409 -3.08695 0.02901 2.51412 -0.67444 -0.66526 2.42937 0.00626 3.13689 -3.10639 0.02424 -0.00591 3.13137 -3.12157 0.01572 -0.00632 3.13960 -3.13688 0.00904 0.00006 0.00027 -0.00017 0.00000 -0.00002 0.00002 0.00001 -0.00009 -0.00003 -0.00008 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00008 0.00007 -0.00013 0.00010 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00005 0.00010 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00048 -0.00070 0.00000 -0.00016 0.00013 -0.00001 -0.00001 -0.00006 -0.00018 0.00000 0.00005 -0.00007 0.00009 -0.00008 0.00005 -0.00000 -0.00009 -0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00006 -0.00000 -0.00007 -0.00002 0.00007 -0.00020 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00007 0.00001 -0.00000 0.00032 0.00036 -0.00002 -0.00061 0.00000 -0.00018 0.00018 -0.00042 0.00033 0.00009 -0.00003 -0.00008 0.00011 -0.00015 0.00004 0.00011 -0.00009 -0.00004 0.00013 0.00000 -0.00010 0.00009 -0.00005 0.00003 0.00002 0.00028 -0.00039 0.00010 0.00008 -0.00010 0.00002 0.00012 0.00015 -0.00027 -0.00003 0.00005 -0.00002 -0.00007 0.00009 -0.00002 0.00007 -0.00002 -0.00005 -0.00008 -0.00009 0.00017 -0.00001 -0.00012 0.00014 0.00004 -0.00016 0.00011 0.00001 -0.00001 0.00000 0.00010 -0.00032 0.00020 0.00431 0.00476 0.00207 0.00191 0.00478 0.00462 0.00194 0.00176 -0.00071 -0.00089 -0.00013 0.00003 -0.00005 0.00011 0.00018 0.00026 0.00010 0.00018 -0.00025 -0.00062 -0.00018 -0.00054 -0.00002 -0.00015 -0.00019 -0.00032 -0.00022 -0.00013 -0.00030 -0.00021 -0.00006 -0.00002 0.00002 0.00006 0.00015 0.00011 0.00028 0.00024 0.00004 0.00001 0.00040 0.00037 0.00006 0.00010 -0.00003 0.00001 -0.00008 -0.00009 -0.00011 -0.00012 -0.00336 -0.00320 -0.00352 -0.00335 0.00009 0.00021 0.00027 0.00040 -0.00002 0.00019 -0.00016 0.00005 0.00009 0.00009 0.00012 0.00013 -0.00019 0.00005 -0.00032 -0.00007 0.00306 0.00262 0.00318 0.00275 -0.00003 -0.00003 -0.00023 -0.00023 0.00000 0.00008 -0.00024 -0.00016 0.00011 0.00003 0.00011 0.00003 0.00002 0.00048 -0.00070 0.00000 -0.00016 0.00013 -0.00001 -0.00001 -0.00006 -0.00018 0.00000 0.00005 -0.00007 0.00009 -0.00008 0.00005 -0.00000 -0.00009 -0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00006 -0.00000 -0.00007 -0.00002 0.00007 -0.00020 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00007 0.00001 -0.00000 0.00032 0.00036 -0.00002 -0.00061 0.00000 -0.00018 0.00018 -0.00042 0.00033 0.00009 -0.00003 -0.00008 0.00011 -0.00015 0.00004 0.00011 -0.00009 -0.00004 0.00013 0.00000 -0.00010 0.00009 -0.00005 0.00003 0.00002 0.00028 -0.00039 0.00010 0.00008 -0.00010 0.00002 0.00012 0.00015 -0.00027 -0.00003 0.00005 -0.00002 -0.00007 0.00009 -0.00002 0.00007 -0.00002 -0.00005 -0.00008 -0.00009 0.00017 -0.00001 -0.00012 0.00014 0.00004 -0.00016 0.00011 0.00001 -0.00001 0.00000 0.00010 -0.00032 0.00020 0.00431 0.00476 0.00207 0.00191 0.00478 0.00462 0.00194 0.00176 -0.00071 -0.00089 -0.00013 0.00003 -0.00005 0.00011 0.00018 0.00026 0.00010 0.00018 -0.00025 -0.00062 -0.00018 -0.00054 -0.00002 -0.00015 -0.00019 -0.00032 -0.00022 -0.00013 -0.00030 -0.00021 -0.00006 -0.00002 0.00002 0.00006 0.00015 0.00011 0.00028 0.00024 0.00004 0.00001 0.00040 0.00037 0.00006 0.00010 -0.00003 0.00001 -0.00008 -0.00009 -0.00011 -0.00012 -0.00336 -0.00320 -0.00352 -0.00335 0.00009 0.00021 0.00027 0.00040 -0.00002 0.00019 -0.00016 0.00005 0.00009 0.00009 0.00012 0.00013 -0.00019 0.00005 -0.00032 -0.00007 0.00306 0.00262 0.00318 0.00275 -0.00003 -0.00003 -0.00023 -0.00023 0.00000 0.00008 -0.00024 -0.00016 0.00011 0.00003 0.00011 0.00003 2.33224 2.30088 2.54028 1.83788 2.68465 2.56355 1.91196 2.70244 2.70898 2.68611 2.60375 2.68224 2.68461 2.66755 2.04411 2.60068 2.04668 2.59648 2.04937 2.59750 2.05001 2.83962 2.65836 2.63761 2.04806 2.67290 2.04858 2.63924 2.81509 2.04846 2.63579 2.04768 2.63194 2.04683 2.63155 2.04778 2.04729 1.90377 2.19488 2.04793 2.03401 2.06042 2.15258 2.07016 2.07320 2.10187 2.10798 2.08861 2.07690 2.11762 2.10307 2.08794 2.09211 2.10800 2.09608 2.07903 2.10232 2.07352 2.10734 2.11130 2.06734 2.10454 2.11301 2.08175 2.08311 2.10368 2.07823 2.10118 2.16937 2.10844 2.00510 2.10507 2.09001 2.08809 2.09074 2.14657 2.04526 2.09478 2.09859 2.08979 2.10290 2.08698 2.09295 2.10186 2.07992 2.10112 2.09592 2.08829 2.09892 2.09169 2.09122 2.10027 2.14393 2.16293 1.97530 -0.07514 3.11326 2.32867 -0.83026 -0.68729 2.43697 0.00975 3.12662 3.02659 -0.13971 3.10593 -0.01827 -0.04253 3.11646 0.02303 -3.12981 -3.11203 0.01831 3.13212 -0.02276 -0.01637 3.11193 -3.12538 0.00316 -0.00148 3.12707 -0.00828 3.13364 -3.13835 0.00356 -0.00716 3.13782 3.12299 -0.01522 0.01707 -3.13932 -3.11145 0.01535 0.00294 3.13834 -3.12549 0.00991 -0.01198 -3.13858 3.12929 0.00268 -0.00645 -3.14035 3.13169 -0.00221 -0.91013 2.25523 2.12010 -0.99772 3.01239 -0.16780 -0.01775 3.08524 -3.02639 0.08656 0.00577 3.11873 0.00873 -3.14052 -3.12668 0.00726 0.01793 3.13413 -3.08726 0.02894 2.51718 -0.67181 -0.66208 2.43212 0.00623 3.13686 -3.10662 0.02400 -0.00591 3.13145 -3.12181 0.01556 -0.00621 3.13963 -3.13677 0.00907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000034 0.012093 0.002552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.820385e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 76 76 1640.3282798572 35 35 35 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 -0.0334331411 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.910174 0.000000 2.980832 2.250515 0.000000 2.291188 5.180152 3.506873 0.000000 4.091047 6.879559 4.790877 2.453949 0.000000 2.884691 6.162863 4.332274 1.420740 1.430076 0.000000 5.093435 8.058442 5.983202 3.751845 1.433560 2.455301 0.000000 3.014459 6.755636 5.180204 2.428721 2.441281 1.377842 2.810492 0.000000 4.728904 6.778659 4.577763 2.897141 1.421527 2.510120 2.454976 3.758706 0.000000 5.142455 8.507079 6.619058 4.229520 2.466590 2.808995 1.419354 2.418859 3.753551 0.000000 6.357146 8.974896 6.797715 4.912684 2.459325 3.752901 1.420673 4.231089 2.802956 2.475784 0.000000 2.383310 3.599722 2.897562 2.411339 4.780765 3.778562 6.118805 4.468920 4.859409 6.553364 7.220671 0.000000 4.262547 7.927370 6.273610 3.725080 2.826084 2.421874 2.424774 1.411558 4.246611 1.374045 3.728020 5.862720 0.000000 1.234153 4.067617 2.825284 1.356502 3.619097 2.471810 4.844233 3.055046 4.029352 5.149149 6.043897 1.502675 4.424459 0.000000 6.038126 7.834610 5.593547 4.272721 2.432525 3.758886 2.813247 4.873393 1.376197 4.232402 2.415638 6.172385 5.063531 5.387905 0.000000 3.030178 2.393045 2.367177 3.561656 5.722523 4.859824 7.065971 5.583991 5.621032 7.569687 8.077570 1.406754 6.933840 2.533314 6.837202 0.000000 6.754737 8.883467 6.640019 5.121729 2.824073 4.253239 2.432567 5.068984 2.424303 3.732272 1.374514 7.248020 4.857232 6.270169 1.414474 7.986191 0.000000 3.449571 4.775653 4.236587 2.993846 5.367938 4.351801 6.693362 4.978620 5.437075 7.102232 7.795321 1.395795 6.374783 2.501804 6.730806 2.419067 7.815382 0.000000 4.333696 2.910621 3.529174 4.754040 6.962281 6.120195 8.342180 6.852182 6.745090 8.880856 9.318537 2.425253 8.230369 3.806674 7.912263 1.396590 9.138526 2.784882 0.000000 4.640208 5.052154 4.974294 4.345115 6.670617 5.724975 8.026167 6.371296 6.586244 8.485524 9.070174 2.422677 7.767316 3.788160 7.812653 2.793101 8.982706 1.394784 2.410292 0.000000 4.997664 4.285292 4.692105 5.071210 7.372729 6.484977 8.766267 7.189481 7.168333 9.286677 9.764480 2.801121 8.596285 4.298453 8.350849 2.420844 9.589382 2.414969 1.392761 1.392592 0.000000 3.094148 1.217317 1.344624 4.027964 5.783649 5.078253 7.027565 5.787753 5.656290 7.545476 7.954722 2.545650 7.006536 3.000685 6.763041 1.489787 7.847833 3.807738 2.463964 4.280408 3.757603 0.000000 3.156579 5.479096 3.775702 1.011775 2.696687 2.088662 4.078257 3.242181 2.710444 4.773389 5.061691 2.489186 4.447601 2.022823 4.028960 3.624354 5.047440 2.775728 4.638865 4.009325 4.796379 4.272409 0.000000 2.630677 6.534220 5.273427 2.647146 3.420053 2.131260 3.892034 1.081739 4.637282 3.393106 5.312623 4.190580 2.164083 2.862056 5.839715 5.323827 6.126863 4.620167 6.529100 5.974853 6.807716 5.640678 3.521416 0.000000 4.444262 6.066348 3.923151 2.579941 2.176683 2.762884 3.441991 4.131559 1.083056 4.636669 3.885667 4.117291 4.901861 3.570761 2.125383 4.785549 3.400463 4.682535 5.817503 5.725810 6.227471 4.913556 2.148979 4.833099 0.000000 6.139417 9.481712 7.597148 5.313949 3.442765 3.893464 2.161993 3.407578 4.614362 1.084483 2.693459 7.631977 2.141793 6.215064 4.853664 8.633730 4.062954 8.174921 9.954569 9.558886 10.369679 8.555871 5.840225 4.295219 5.572056 0.000000 7.178572 9.902896 7.755019 5.865340 3.435637 4.612176 2.159510 4.849577 3.887744 2.687871 1.084821 8.205956 4.056253 6.966868 3.405576 9.078787 2.140862 8.775737 10.343601 10.074281 10.794617 8.917959 6.073423 5.913081 4.970447 2.449033 0.000000 4.774156 8.530872 7.051547 4.584302 3.909705 3.393046 3.411342 2.157345 5.330345 2.137565 4.610182 6.543192 1.083786 5.112531 6.123236 7.612607 5.824722 7.012580 8.892088 8.387838 9.236356 7.687993 5.357697 2.476982 5.968506 2.476548 4.756349 0.000000 6.692942 8.017698 5.814128 4.915790 3.413847 4.639346 3.897246 5.842059 2.132965 5.316341 3.392196 6.533291 6.123758 5.956126 1.084070 7.060018 2.166240 7.061711 8.016380 8.008340 8.449037 6.972407 4.515622 6.759904 2.441015 5.919439 4.295644 7.190555 0.000000 7.806131 9.755826 7.507355 6.179801 3.907993 5.337228 3.416580 6.127263 3.399514 4.609945 2.136625 8.250917 5.821798 7.319307 2.167245 8.934184 1.083997 8.809243 10.052590 9.933872 10.510307 8.748142 6.053094 7.192480 4.284107 4.757377 2.472357 6.739551 2.488317 0.000000 3.656044 5.705956 4.934471 2.812605 5.050698 3.999641 6.285600 4.512357 5.270186 6.608002 7.419988 2.148419 5.856847 2.693045 6.562053 3.401093 7.539885 1.083600 3.868179 2.150988 3.395588 4.688937 2.574148 4.147842 4.657929 7.653040 8.353971 6.457749 6.986212 8.546072 0.000000 5.061311 2.655411 3.796560 5.658355 7.755971 6.981936 9.123962 7.725840 7.463207 9.693704 10.046630 3.402522 9.075863 4.673071 8.560851 2.144433 9.806648 3.867905 1.083137 3.394788 2.153767 2.632992 5.567074 7.420357 6.519241 10.754799 11.072161 9.737017 8.590354 10.680318 4.951268 0.000000 5.521399 6.116845 6.030121 5.044097 7.293598 6.361703 8.611944 6.955193 7.218335 9.045394 9.643291 3.400610 8.318540 4.647160 8.410302 3.876716 9.559513 2.148372 3.394512 1.083629 2.152707 5.363871 4.623931 6.533310 6.386451 10.099501 10.630008 8.903419 8.592990 10.494400 2.471389 4.294120 0.000000 6.053594 4.963500 5.609833 6.134129 8.411371 7.550655 9.813314 8.256816 8.144373 10.353987 10.782608 3.884497 9.664554 5.381301 9.283039 3.400091 10.554947 3.398815 2.148052 2.153381 1.083382 4.611137 5.806925 7.854918 7.171292 11.437215 11.821898 10.294238 9.310458 11.448225 4.292940 2.479275 2.485749 0.000000 3.523836 2.325808 0.972560 4.264387 5.224243 4.884737 6.278976 5.649894 5.020654 6.887997 7.007767 3.827939 6.610023 3.613697 5.900812 3.208187 6.851900 5.187207 4.277868 5.902707 5.527942 1.899460 4.610383 5.787562 4.485594 7.796867 7.906343 7.353042 6.105198 7.658874 5.875501 4.362739 6.968527 6.394487 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9192,-1.2202,1.4643;3.7288,1.3645,2.3099;1.6668,1.6654,1.46;-.1725,-.6219,-.4592;-2.5054,.127,-.323;-1.5109,-.8635,-.0485;-3.8586,-.1526,.0587;-1.8446,-2.0411,.5842;-2.2172,1.3722,-.9452;-4.1659,-1.3735,.7139;-4.8652,.8113,-.2172;2.2344,-.4946,-.3861;-3.1775,-2.2915,.9756;.9352,-.8056,.302;-3.2179,2.2834,-1.1944;3.1878,.3499,.2112;-4.5559,2.0007,-.8327;2.5548,-1.157,-1.5722;4.4468,.4989,-.3747;3.8095,-.9913,-2.1586;4.7572,-.1663,-1.5582;2.9083,1.1497,1.4367;-.035,-.1812,-1.3595;-1.08,-2.7831,.7708;-1.199,1.6198,-1.2189;-5.193,-1.5674,1.003;-5.8868,.589,.0723;-3.4138,-3.2246,1.4736;-2.9787,3.2292,-1.667;-5.3331,2.7283,-1.0364;1.8312,-1.825,-2.0241;5.1708,1.1572,.0898;4.0454,-1.5155,-3.0772;5.7336,-.0362,-2.0092;1.5389,2.1479,2.2947; 0.5634717 0.1533813 0.1485166 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 556 1.00D-06 EigRej= 9.06D-07 NBFU= 556 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= 581 579 579 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -974.532286721982 -974.532286722 1 9.704522525677e+02 -5.552622217723e+03 1.967330034067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414884580 LenY= 1414542940 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.65D-14 1.00D-09 XBig12= 3.67D+02 9.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.65D-14 1.00D-09 XBig12= 5.99D+01 1.37D+00. 105 vectors produced by pass 2 Test12= 3.65D-14 1.00D-09 XBig12= 6.23D-01 1.19D-01. 105 vectors produced by pass 3 Test12= 3.65D-14 1.00D-09 XBig12= 3.02D-03 7.64D-03. 105 vectors produced by pass 4 Test12= 3.65D-14 1.00D-09 XBig12= 6.56D-06 2.72D-04. 104 vectors produced by pass 5 Test12= 3.65D-14 1.00D-09 XBig12= 1.18D-08 8.22D-06. 46 vectors produced by pass 6 Test12= 3.65D-14 1.00D-09 XBig12= 2.04D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 3.65D-14 1.00D-09 XBig12= 3.37D-14 2.44D-08. 1 vectors produced by pass 8 Test12= 3.65D-14 1.00D-09 XBig12= 6.52D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.603 -10.862 344.673 -17.485 -28.820 292.414 429.991 -8.045 370.354 -16.701 -34.228 316.165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55845.900S 2024-09-11T23:07:08.000 -19.18128 -19.13234 -19.11250 -14.36168 -10.32829 -10.29967 -10.22822 -10.21076 -10.21023 -10.19648 -10.19419 -10.19312 -10.19261 -10.19066 -10.18848 -10.18119 -10.18115 -10.17984 -10.17950 -10.17934 -10.17848 -10.17804 -1.12496 -1.06180 -1.03673 -0.95614 -0.88558 -0.87808 -0.83028 -0.79186 -0.78475 -0.76978 -0.75147 -0.72995 -0.68388 -0.66092 -0.63422 -0.62922 -0.61712 -0.60378 -0.58121 -0.56520 -0.53812 -0.52128 -0.51532 -0.50780 -0.50208 -0.48938 -0.47927 -0.47610 -0.45837 -0.45386 -0.45155 -0.43742 -0.43414 -0.43070 -0.42352 -0.41680 -0.40673 -0.40245 -0.38767 -0.38189 -0.37576 -0.36796 -0.35193 -0.34473 -0.34390 -0.34131 -0.31558 -0.30996 -0.29325 -0.27793 -0.27471 -0.27126 -0.25687 -0.22281 -0.06843 -0.05745 -0.03662 -0.02716 -0.00353 0.00129 0.01269 0.01477 0.01982 0.02123 0.02571 0.02748 0.03848 0.03931 0.04415 0.04543 0.04931 0.05628 0.06031 0.06045 0.06720 0.07177 0.07536 0.07680 0.08002 0.08316 0.08985 0.09278 0.10007 0.10430 0.10904 0.11069 0.11564 0.11746 0.12326 0.12505 0.12844 0.13233 0.13795 0.14447 0.14761 0.14983 0.15181 0.15582 0.16052 0.16155 0.16461 0.16753 0.17023 0.17462 0.17950 0.18148 0.18568 0.18617 0.18703 0.19309 0.19599 0.19765 0.20171 0.20674 0.20694 0.20986 0.21130 0.21476 0.21659 0.21848 0.21916 0.22172 0.22414 0.22949 0.23337 0.23633 0.23783 0.24016 0.24519 0.24751 0.25184 0.25361 0.25611 0.25817 0.25884 0.26423 0.26811 0.27060 0.27509 0.27724 0.27899 0.28761 0.29150 0.29590 0.29908 0.30097 0.30500 0.30513 0.30752 0.31000 0.31781 0.31994 0.32336 0.32423 0.33190 0.33710 0.33834 0.34437 0.34658 0.35147 0.35497 0.35912 0.35961 0.36935 0.37157 0.37959 0.38138 0.38859 0.39372 0.40899 0.41201 0.42101 0.42856 0.43662 0.46529 0.47283 0.47416 0.47904 0.48281 0.50078 0.50854 0.51943 0.52977 0.53449 0.53951 0.54077 0.54491 0.55190 0.55601 0.56220 0.56578 0.57202 0.57469 0.57997 0.58514 0.59126 0.59339 0.59889 0.60745 0.60864 0.61330 0.62257 0.62496 0.62693 0.63423 0.63968 0.64498 0.65203 0.65653 0.66638 0.66949 0.68167 0.68514 0.69260 0.70104 0.70237 0.70713 0.71240 0.71663 0.71983 0.72324 0.73147 0.74047 0.74412 0.74865 0.74991 0.75744 0.76245 0.76841 0.77416 0.78837 0.79462 0.80322 0.81125 0.81374 0.81959 0.82373 0.83084 0.83268 0.84023 0.84759 0.85481 0.86003 0.87009 0.87721 0.88382 0.89620 0.90587 0.91286 0.91661 0.91787 0.93120 0.93319 0.94299 0.95692 0.96329 0.97079 0.98706 0.99355 1.00157 1.00764 1.01611 1.02605 1.02994 1.04322 1.04964 1.06790 1.06835 1.07217 1.08457 1.09516 1.10802 1.10974 1.11113 1.12384 1.12969 1.13978 1.14526 1.14775 1.16128 1.16436 1.16671 1.17050 1.19871 1.20792 1.22435 1.24286 1.25005 1.28096 1.28766 1.30067 1.32251 1.33042 1.33878 1.35682 1.36006 1.38382 1.39320 1.40933 1.45985 1.47498 1.48806 1.49226 1.49352 1.49905 1.50212 1.50873 1.51355 1.51816 1.52560 1.53050 1.54616 1.55155 1.56411 1.56735 1.57233 1.57995 1.58804 1.59425 1.59615 1.61113 1.62602 1.63350 1.65596 1.66279 1.67102 1.67575 1.68651 1.69984 1.70817 1.73557 1.73952 1.74722 1.75334 1.75642 1.76356 1.76729 1.77568 1.78097 1.79580 1.80145 1.82019 1.82503 1.85308 1.86456 1.87785 1.87888 1.88220 1.88980 1.90899 1.91379 1.91864 1.92183 1.92637 1.93857 1.94881 1.95071 1.95536 1.95989 1.96683 1.97747 1.98610 1.98645 1.99645 2.01080 2.01254 2.01502 2.04544 2.04966 2.06310 2.07747 2.08490 2.08993 2.12042 2.12939 2.16081 2.17529 2.18988 2.19815 2.21381 2.24316 2.26908 2.27230 2.29881 2.34586 2.35059 2.35651 2.37902 2.39006 2.39523 2.40299 2.41923 2.42748 2.44635 2.45492 2.47908 2.52030 2.54451 2.55448 2.57950 2.59403 2.61004 2.61502 2.64471 2.65935 2.66445 2.68059 2.69756 2.70268 2.70437 2.70624 2.71296 2.72305 2.73469 2.73712 2.75170 2.75278 2.75895 2.76764 2.77319 2.77917 2.78731 2.79081 2.79629 2.80221 2.80789 2.81515 2.82782 2.83157 2.83759 2.83911 2.85697 2.86313 2.87533 2.88817 2.89388 2.90095 2.90684 2.91928 2.93425 2.93963 2.95304 2.96807 2.99422 3.02076 3.03110 3.06409 3.07021 3.07940 3.09766 3.10979 3.14969 3.16155 3.18776 3.20812 3.22220 3.22765 3.25601 3.29812 3.33388 3.34072 3.34092 3.34884 3.36304 3.39175 3.39939 3.40732 3.41340 3.46191 3.50869 3.52336 3.52853 3.55055 3.56214 3.57073 3.59017 3.61394 3.63784 3.64112 3.67818 3.72508 3.77059 3.82999 3.93921 3.95954 4.00571 4.03001 4.03741 4.05192 4.05680 4.06707 4.07883 4.15288 4.17750 4.20793 4.24694 4.29794 4.37976 4.82412 4.83153 4.83900 4.85804 5.02570 5.05428 5.07753 5.13923 5.15871 5.26175 5.42498 5.59848 5.77746 5.84039 23.54011 23.59404 23.80209 23.80994 23.86676 23.91262 23.93735 23.94944 23.95466 23.96728 24.00173 24.05931 24.07889 24.10169 24.12190 24.17407 24.18608 24.19321 35.64115 49.86731 49.99135 50.02590 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 O O O N 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 -0.407037 -0.390046 -0.218949 0.143243 0.528112 -0.420555 0.269196 0.206092 -0.282784 -0.292824 0.081624 0.211012 -0.316185 -0.180486 -0.568413 0.421939 -0.379027 -0.130451 -0.265477 -0.260083 -0.331476 0.020612 0.329845 0.171615 0.161528 0.162059 0.162631 0.169854 0.165584 0.166917 0.183186 0.178278 0.178184 0.177844 0.354437 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.407037 -0.390046 0.135488 0.473089 0.528112 -0.420555 0.269196 0.377707 -0.121256 -0.130765 0.244256 0.211012 -0.146331 -0.180486 -0.402829 0.421939 -0.212110 0.052735 -0.087198 -0.081899 -0.153632 0.020612 0.00000 -1.05557705e+00 5.27550656e-01 -3.02523705e+00 4.19603048e+02 -1.08624602e+01 3.44673252e+02 -1.74852555e+01 -2.88197318e+01 2.92413939e+02 -9.7293 -6.3581 -0.0002 0.0002 0.0007 6.2940 12.4252 29.5892 38.7720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8428 29.4954 38.7273 56.7019 79.7511 109.7078 140.9250 159.5870 172.2960 187.9009 193.0086 258.4480 282.7471 310.8350 349.7030 393.5145 408.0617 426.7009 455.1929 474.6601 495.6147 527.4181 543.4958 556.5303 573.3653 581.7176 587.8026 614.2697 639.1746 641.9261 680.3946 720.7004 738.7648 746.0259 750.1563 781.9795 793.7950 797.3206 802.5117 810.4175 812.6515 875.5947 884.7772 906.1524 911.7101 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-0.000036695 -0.000029013 0.000005477 -0.000028179 0.000052195 0.000046410 0.000018728 -0.000010100 0.000013662 -0.000000164 0.000006515 -0.000031584 0.000011523 -0.000007449 -0.000055962 -0.000007602 -0.000041759 -0.000037554 0.000020478 -0.000021082 -0.000006068 -0.000004807 -0.000012130 0.000026823 -0.000018359 0.000018522 0.000053453 -0.000003764 0.000011177 -0.000058536 -0.000044095 0.000047209 0.000023872 -0.000001470 -0.000007663 0.000024174 0.000007611 0.000069655 -0.000026667 -0.000002793 0.000013558 0.000006863 0.000014404 -0.000038152 -0.000010202 -0.000009278 0.000017988 -0.000026852 0.000031688 0.000045964 0.000010468 -0.000018949 -0.000036634 0.000318486 -0.000204098 -0.000179953 0.000010224 0.000014598 0.000039555 0.000007109 -0.000008491 0.000012337 -0.000032513 0.000011895 -0.000014939 0.000007137 -0.000002922 0.000011816 -0.000002537 -0.000001202 0.000002289 -0.000000192 0.000003571 0.000005967 -0.000000320 -0.000005982 -0.000006579 -0.000001669 -0.000010898 0.000001854 0.000006051 0.000013957 0.000003308 0.000004842 0.000015582 0.000000561 0.000005863 0.000003442 -0.000019961 -0.000002144 0.000004476 -0.000005499 0.000013988 -0.000043915 0.000078726 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H13NO3)] 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction naptalam CONF39 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 76 76 1640.3282798572 35 35 35 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 -0.0334331411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.910174 0.000000 2.980832 2.250515 0.000000 2.291188 5.180152 3.506873 0.000000 4.091047 6.879559 4.790877 2.453949 0.000000 2.884691 6.162863 4.332274 1.420740 1.430076 0.000000 5.093435 8.058442 5.983202 3.751845 1.433560 2.455301 0.000000 3.014459 6.755636 5.180204 2.428721 2.441281 1.377842 2.810492 0.000000 4.728904 6.778659 4.577763 2.897141 1.421527 2.510120 2.454976 3.758706 0.000000 5.142455 8.507079 6.619058 4.229520 2.466590 2.808995 1.419354 2.418859 3.753551 0.000000 6.357146 8.974896 6.797715 4.912684 2.459325 3.752901 1.420673 4.231089 2.802956 2.475784 0.000000 2.383310 3.599722 2.897562 2.411339 4.780765 3.778562 6.118805 4.468920 4.859409 6.553364 7.220671 0.000000 4.262547 7.927370 6.273610 3.725080 2.826084 2.421874 2.424774 1.411558 4.246611 1.374045 3.728020 5.862720 0.000000 1.234153 4.067617 2.825284 1.356502 3.619097 2.471810 4.844233 3.055046 4.029352 5.149149 6.043897 1.502675 4.424459 0.000000 6.038126 7.834610 5.593547 4.272721 2.432525 3.758886 2.813247 4.873393 1.376197 4.232402 2.415638 6.172385 5.063531 5.387905 0.000000 3.030178 2.393045 2.367177 3.561656 5.722523 4.859824 7.065971 5.583991 5.621032 7.569687 8.077570 1.406754 6.933840 2.533314 6.837202 0.000000 6.754737 8.883467 6.640019 5.121729 2.824073 4.253239 2.432567 5.068984 2.424303 3.732272 1.374514 7.248020 4.857232 6.270169 1.414474 7.986191 0.000000 3.449571 4.775653 4.236587 2.993846 5.367938 4.351801 6.693362 4.978620 5.437075 7.102232 7.795321 1.395795 6.374783 2.501804 6.730806 2.419067 7.815382 0.000000 4.333696 2.910621 3.529174 4.754040 6.962281 6.120195 8.342180 6.852182 6.745090 8.880856 9.318537 2.425253 8.230369 3.806674 7.912263 1.396590 9.138526 2.784882 0.000000 4.640208 5.052154 4.974294 4.345115 6.670617 5.724975 8.026167 6.371296 6.586244 8.485524 9.070174 2.422677 7.767316 3.788160 7.812653 2.793101 8.982706 1.394784 2.410292 0.000000 4.997664 4.285292 4.692105 5.071210 7.372729 6.484977 8.766267 7.189481 7.168333 9.286677 9.764480 2.801121 8.596285 4.298453 8.350849 2.420844 9.589382 2.414969 1.392761 1.392592 0.000000 3.094148 1.217317 1.344624 4.027964 5.783649 5.078253 7.027565 5.787753 5.656290 7.545476 7.954722 2.545650 7.006536 3.000685 6.763041 1.489787 7.847833 3.807738 2.463964 4.280408 3.757603 0.000000 3.156579 5.479096 3.775702 1.011775 2.696687 2.088662 4.078257 3.242181 2.710444 4.773389 5.061691 2.489186 4.447601 2.022823 4.028960 3.624354 5.047440 2.775728 4.638865 4.009325 4.796379 4.272409 0.000000 2.630677 6.534220 5.273427 2.647146 3.420053 2.131260 3.892034 1.081739 4.637282 3.393106 5.312623 4.190580 2.164083 2.862056 5.839715 5.323827 6.126863 4.620167 6.529100 5.974853 6.807716 5.640678 3.521416 0.000000 4.444262 6.066348 3.923151 2.579941 2.176683 2.762884 3.441991 4.131559 1.083056 4.636669 3.885667 4.117291 4.901861 3.570761 2.125383 4.785549 3.400463 4.682535 5.817503 5.725810 6.227471 4.913556 2.148979 4.833099 0.000000 6.139417 9.481712 7.597148 5.313949 3.442765 3.893464 2.161993 3.407578 4.614362 1.084483 2.693459 7.631977 2.141793 6.215064 4.853664 8.633730 4.062954 8.174921 9.954569 9.558886 10.369679 8.555871 5.840225 4.295219 5.572056 0.000000 7.178572 9.902896 7.755019 5.865340 3.435637 4.612176 2.159510 4.849577 3.887744 2.687871 1.084821 8.205956 4.056253 6.966868 3.405576 9.078787 2.140862 8.775737 10.343601 10.074281 10.794617 8.917959 6.073423 5.913081 4.970447 2.449033 0.000000 4.774156 8.530872 7.051547 4.584302 3.909705 3.393046 3.411342 2.157345 5.330345 2.137565 4.610182 6.543192 1.083786 5.112531 6.123236 7.612607 5.824722 7.012580 8.892088 8.387838 9.236356 7.687993 5.357697 2.476982 5.968506 2.476548 4.756349 0.000000 6.692942 8.017698 5.814128 4.915790 3.413847 4.639346 3.897246 5.842059 2.132965 5.316341 3.392196 6.533291 6.123758 5.956126 1.084070 7.060018 2.166240 7.061711 8.016380 8.008340 8.449037 6.972407 4.515622 6.759904 2.441015 5.919439 4.295644 7.190555 0.000000 7.806131 9.755826 7.507355 6.179801 3.907993 5.337228 3.416580 6.127263 3.399514 4.609945 2.136625 8.250917 5.821798 7.319307 2.167245 8.934184 1.083997 8.809243 10.052590 9.933872 10.510307 8.748142 6.053094 7.192480 4.284107 4.757377 2.472357 6.739551 2.488317 0.000000 3.656044 5.705956 4.934471 2.812605 5.050698 3.999641 6.285600 4.512357 5.270186 6.608002 7.419988 2.148419 5.856847 2.693045 6.562053 3.401093 7.539885 1.083600 3.868179 2.150988 3.395588 4.688937 2.574148 4.147842 4.657929 7.653040 8.353971 6.457749 6.986212 8.546072 0.000000 5.061311 2.655411 3.796560 5.658355 7.755971 6.981936 9.123962 7.725840 7.463207 9.693704 10.046630 3.402522 9.075863 4.673071 8.560851 2.144433 9.806648 3.867905 1.083137 3.394788 2.153767 2.632992 5.567074 7.420357 6.519241 10.754799 11.072161 9.737017 8.590354 10.680318 4.951268 0.000000 5.521399 6.116845 6.030121 5.044097 7.293598 6.361703 8.611944 6.955193 7.218335 9.045394 9.643291 3.400610 8.318540 4.647160 8.410302 3.876716 9.559513 2.148372 3.394512 1.083629 2.152707 5.363871 4.623931 6.533310 6.386451 10.099501 10.630008 8.903419 8.592990 10.494400 2.471389 4.294120 0.000000 6.053594 4.963500 5.609833 6.134129 8.411371 7.550655 9.813314 8.256816 8.144373 10.353987 10.782608 3.884497 9.664554 5.381301 9.283039 3.400091 10.554947 3.398815 2.148052 2.153381 1.083382 4.611137 5.806925 7.854918 7.171292 11.437215 11.821898 10.294238 9.310458 11.448225 4.292940 2.479275 2.485749 0.000000 3.523836 2.325808 0.972560 4.264387 5.224243 4.884737 6.278976 5.649894 5.020654 6.887997 7.007767 3.827939 6.610023 3.613697 5.900812 3.208187 6.851900 5.187207 4.277868 5.902707 5.527942 1.899460 4.610383 5.787562 4.485594 7.796867 7.906343 7.353042 6.105198 7.658874 5.875501 4.362739 6.968527 6.394487 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9192,-1.2202,1.4643;3.7288,1.3645,2.3099;1.6668,1.6654,1.46;-.1725,-.6219,-.4592;-2.5054,.127,-.323;-1.5109,-.8635,-.0485;-3.8586,-.1526,.0587;-1.8446,-2.0411,.5842;-2.2172,1.3722,-.9452;-4.1659,-1.3735,.7139;-4.8652,.8113,-.2172;2.2344,-.4946,-.3861;-3.1775,-2.2915,.9756;.9352,-.8056,.302;-3.2179,2.2834,-1.1944;3.1878,.3499,.2112;-4.5559,2.0007,-.8327;2.5548,-1.157,-1.5722;4.4468,.4989,-.3747;3.8095,-.9913,-2.1586;4.7572,-.1663,-1.5582;2.9083,1.1497,1.4367;-.035,-.1812,-1.3595;-1.08,-2.7831,.7708;-1.199,1.6198,-1.2189;-5.193,-1.5674,1.003;-5.8868,.589,.0723;-3.4138,-3.2246,1.4736;-2.9787,3.2292,-1.667;-5.3331,2.7283,-1.0364;1.8312,-1.825,-2.0241;5.1708,1.1572,.0898;4.0454,-1.5155,-3.0772;5.7336,-.0362,-2.0092;1.5389,2.1479,2.2947; 0.5634717 0.1533813 0.1485166 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 556 1.00D-06 EigRej= 9.06D-07 NBFU= 556 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= 581 579 579 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -974.532286722054 -974.532286722 1 9.704522510625e+02 -5.552622216488e+03 1.967330034337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414884580 LenY= 1414542940 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. PT486.800S 2024-09-11T23:08:11.000 -19.18128 -19.13234 -19.11250 -14.36168 -10.32829 -10.29967 -10.22822 -10.21076 -10.21023 -10.19648 -10.19419 -10.19312 -10.19261 -10.19066 -10.18848 -10.18119 -10.18115 -10.17984 -10.17950 -10.17934 -10.17848 -10.17804 -1.12496 -1.06180 -1.03673 -0.95614 -0.88558 -0.87808 -0.83028 -0.79186 -0.78475 -0.76978 -0.75147 -0.72995 -0.68388 -0.66092 -0.63422 -0.62922 -0.61712 -0.60378 -0.58121 -0.56520 -0.53812 -0.52128 -0.51532 -0.50780 -0.50208 -0.48938 -0.47927 -0.47610 -0.45837 -0.45386 -0.45155 -0.43742 -0.43414 -0.43070 -0.42352 -0.41680 -0.40673 -0.40245 -0.38767 -0.38189 -0.37576 -0.36796 -0.35193 -0.34473 -0.34390 -0.34131 -0.31558 -0.30996 -0.29325 -0.27793 -0.27471 -0.27126 -0.25687 -0.22281 -0.06843 -0.05745 -0.03662 -0.02716 -0.00353 0.00129 0.01269 0.01477 0.01982 0.02123 0.02571 0.02748 0.03848 0.03931 0.04415 0.04543 0.04931 0.05628 0.06031 0.06045 0.06720 0.07177 0.07536 0.07680 0.08002 0.08316 0.08985 0.09278 0.10007 0.10430 0.10904 0.11069 0.11564 0.11746 0.12326 0.12505 0.12844 0.13233 0.13795 0.14447 0.14761 0.14983 0.15181 0.15582 0.16052 0.16155 0.16461 0.16753 0.17023 0.17462 0.17950 0.18148 0.18568 0.18617 0.18703 0.19309 0.19599 0.19765 0.20171 0.20674 0.20694 0.20986 0.21130 0.21476 0.21659 0.21848 0.21916 0.22172 0.22414 0.22949 0.23337 0.23633 0.23783 0.24016 0.24519 0.24751 0.25184 0.25361 0.25611 0.25817 0.25884 0.26423 0.26811 0.27060 0.27509 0.27724 0.27899 0.28761 0.29150 0.29590 0.29908 0.30097 0.30500 0.30513 0.30752 0.31000 0.31781 0.31994 0.32336 0.32423 0.33190 0.33710 0.33834 0.34437 0.34658 0.35147 0.35497 0.35912 0.35961 0.36935 0.37157 0.37959 0.38138 0.38859 0.39372 0.40899 0.41201 0.42101 0.42856 0.43662 0.46529 0.47283 0.47416 0.47904 0.48281 0.50078 0.50854 0.51943 0.52977 0.53449 0.53951 0.54077 0.54491 0.55190 0.55601 0.56220 0.56578 0.57202 0.57469 0.57997 0.58514 0.59126 0.59339 0.59889 0.60745 0.60864 0.61330 0.62257 0.62496 0.62693 0.63423 0.63968 0.64498 0.65203 0.65653 0.66638 0.66949 0.68167 0.68514 0.69260 0.70104 0.70237 0.70713 0.71240 0.71663 0.71983 0.72324 0.73147 0.74047 0.74412 0.74865 0.74991 0.75744 0.76245 0.76841 0.77416 0.78837 0.79462 0.80322 0.81125 0.81374 0.81959 0.82373 0.83084 0.83268 0.84023 0.84759 0.85481 0.86003 0.87009 0.87721 0.88382 0.89620 0.90587 0.91286 0.91661 0.91787 0.93120 0.93319 0.94299 0.95692 0.96329 0.97079 0.98706 0.99355 1.00157 1.00764 1.01611 1.02605 1.02994 1.04322 1.04964 1.06790 1.06835 1.07217 1.08457 1.09516 1.10802 1.10974 1.11113 1.12384 1.12969 1.13978 1.14526 1.14775 1.16128 1.16436 1.16671 1.17050 1.19871 1.20792 1.22435 1.24286 1.25005 1.28096 1.28766 1.30067 1.32251 1.33042 1.33878 1.35682 1.36006 1.38382 1.39320 1.40933 1.45985 1.47498 1.48806 1.49226 1.49352 1.49905 1.50212 1.50873 1.51355 1.51816 1.52560 1.53050 1.54616 1.55155 1.56411 1.56735 1.57233 1.57995 1.58804 1.59425 1.59615 1.61113 1.62602 1.63350 1.65596 1.66279 1.67102 1.67575 1.68651 1.69984 1.70817 1.73557 1.73952 1.74722 1.75334 1.75642 1.76356 1.76729 1.77568 1.78097 1.79580 1.80145 1.82019 1.82503 1.85308 1.86456 1.87785 1.87888 1.88220 1.88980 1.90899 1.91379 1.91864 1.92183 1.92637 1.93857 1.94881 1.95071 1.95536 1.95989 1.96683 1.97747 1.98610 1.98645 1.99645 2.01080 2.01254 2.01502 2.04544 2.04966 2.06310 2.07747 2.08490 2.08993 2.12042 2.12939 2.16081 2.17529 2.18988 2.19815 2.21381 2.24316 2.26908 2.27230 2.29881 2.34586 2.35059 2.35651 2.37902 2.39006 2.39523 2.40299 2.41923 2.42748 2.44635 2.45492 2.47908 2.52030 2.54451 2.55448 2.57950 2.59403 2.61004 2.61502 2.64471 2.65935 2.66445 2.68059 2.69756 2.70268 2.70437 2.70624 2.71296 2.72305 2.73469 2.73712 2.75170 2.75278 2.75895 2.76764 2.77319 2.77917 2.78731 2.79081 2.79629 2.80221 2.80789 2.81515 2.82782 2.83157 2.83759 2.83911 2.85697 2.86313 2.87533 2.88817 2.89388 2.90095 2.90684 2.91928 2.93425 2.93963 2.95304 2.96807 2.99422 3.02076 3.03110 3.06409 3.07021 3.07940 3.09766 3.10979 3.14969 3.16155 3.18776 3.20812 3.22220 3.22765 3.25601 3.29812 3.33388 3.34072 3.34092 3.34884 3.36304 3.39175 3.39939 3.40732 3.41340 3.46191 3.50869 3.52336 3.52853 3.55055 3.56214 3.57073 3.59017 3.61394 3.63784 3.64112 3.67818 3.72508 3.77059 3.82999 3.93921 3.95954 4.00571 4.03001 4.03741 4.05192 4.05680 4.06707 4.07883 4.15288 4.17750 4.20793 4.24694 4.29794 4.37976 4.82412 4.83153 4.83900 4.85804 5.02570 5.05428 5.07753 5.13923 5.15871 5.26175 5.42498 5.59848 5.77746 5.84039 23.54011 23.59404 23.80209 23.80994 23.86676 23.91262 23.93735 23.94944 23.95466 23.96728 24.00173 24.05931 24.07889 24.10169 24.12190 24.17407 24.18608 24.19321 35.64115 49.86731 49.99135 50.02590 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 O O O N 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 -0.407037 -0.390046 -0.218949 0.143243 0.528112 -0.420555 0.269196 0.206092 -0.282785 -0.292824 0.081625 0.211012 -0.316185 -0.180486 -0.568413 0.421938 -0.379027 -0.130451 -0.265477 -0.260083 -0.331476 0.020612 0.329845 0.171615 0.161528 0.162059 0.162631 0.169854 0.165584 0.166917 0.183186 0.178278 0.178184 0.177844 0.354437 -0.00000 -2.6830 1.3409 -7.6894 8.2537 -113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700 7.1813 2.7027 -9.8840 -2.6752 -24.5007 3.2700 -46.3058 17.3322 -19.8776 -20.3926 -2.1988 -80.7421 2.4698 2.3453 1.0840 24.7119 -6963.2120 -1356.8656 -1157.2917 -64.1669 -497.9662 15.1718 -12.9589 -130.3046 76.5556 -1489.5398 -1604.1224 -393.2075 -102.4709 -9.1811 -55.7449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction naptalam CONF39water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-974.5322867 RMSD=5.143e-09 Dipole=0.8908571,-3.1210632,0.0997012 Quadrupole=9.3832926,-10.4137455,1.0304529,16.4089625,0.2706907,-4.1041607 PG=C01 [X(C18H13N1O3)] 0 -1.1098608868 1.571879226 -0.7795398764 0 -2.7802220961 2.536762184 2.6216889947 0 -0.8260554893 1.5085794743 2.1870756058 0 -0.0604230494 -0.4580751861 -0.6136801896 0 2.3901014592 -0.5452031944 -0.7096141798 0 1.1471371619 -0.1489603043 -1.2954043433 0 3.5958806345 -0.2646403359 -1.4324383107 0 1.1157545099 0.502839081 -2.5089198801 0 2.4880329379 -1.1930732601 0.5518982689 0 3.5270875543 0.4135482661 -2.6773858934 0 4.8410170187 -0.6621976055 -0.8757567996 0 -2.2622936127 -0.1929262745 0.3329012427 0 2.3133000573 0.7935716886 -3.1972903804 0 -1.0898301759 0.3984958532 -0.3975654896 0 3.712232973 -1.5613706204 1.0614164322 0 -2.8118350093 0.4448868669 1.4599128402 0 4.9007836531 -1.2992941026 0.3407231669 0 -2.896372766 -1.3200199966 -0.1923112742 0 -3.9925599183 -0.0413319971 2.0255476469 0 -4.0673930834 -1.8078574132 0.3874707356 0 -4.6180442452 -1.1666076288 1.4942203475 0 -2.1656661936 1.6088023359 2.1286660183 0 -0.1211170573 -1.361665537 -0.1625377146 0 0.1644348976 0.7824155671 -2.941340394 0 1.5947205547 -1.392372841 1.1309348311 0 4.4484301316 0.6251522965 -3.2088508058 0 5.7475439643 -0.4485637021 -1.4319990869 0 2.2618233868 1.308980328 -4.1492861757 0 3.7676074027 -2.0518412876 2.026600209 0 5.8574243811 -1.5963642041 0.7550148916 0 -2.4883108631 -1.8016005244 -1.0730809793 0 -4.4031255029 0.4531636628 2.8973822195 0 -4.550883107 -2.6812796737 -0.0339830122 0 -5.5284787404 -1.54095044 1.9466494693 0 -0.4656384444 2.3091076254 2.6055585933 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H13NO3)] 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum naptalam CONF39 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 76 76 1640.3282798572 35 35 35 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 -0.0334331411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.910174 0.000000 2.980832 2.250515 0.000000 2.291188 5.180152 3.506873 0.000000 4.091047 6.879559 4.790877 2.453949 0.000000 2.884691 6.162863 4.332274 1.420740 1.430076 0.000000 5.093435 8.058442 5.983202 3.751845 1.433560 2.455301 0.000000 3.014459 6.755636 5.180204 2.428721 2.441281 1.377842 2.810492 0.000000 4.728904 6.778659 4.577763 2.897141 1.421527 2.510120 2.454976 3.758706 0.000000 5.142455 8.507079 6.619058 4.229520 2.466590 2.808995 1.419354 2.418859 3.753551 0.000000 6.357146 8.974896 6.797715 4.912684 2.459325 3.752901 1.420673 4.231089 2.802956 2.475784 0.000000 2.383310 3.599722 2.897562 2.411339 4.780765 3.778562 6.118805 4.468920 4.859409 6.553364 7.220671 0.000000 4.262547 7.927370 6.273610 3.725080 2.826084 2.421874 2.424774 1.411558 4.246611 1.374045 3.728020 5.862720 0.000000 1.234153 4.067617 2.825284 1.356502 3.619097 2.471810 4.844233 3.055046 4.029352 5.149149 6.043897 1.502675 4.424459 0.000000 6.038126 7.834610 5.593547 4.272721 2.432525 3.758886 2.813247 4.873393 1.376197 4.232402 2.415638 6.172385 5.063531 5.387905 0.000000 3.030178 2.393045 2.367177 3.561656 5.722523 4.859824 7.065971 5.583991 5.621032 7.569687 8.077570 1.406754 6.933840 2.533314 6.837202 0.000000 6.754737 8.883467 6.640019 5.121729 2.824073 4.253239 2.432567 5.068984 2.424303 3.732272 1.374514 7.248020 4.857232 6.270169 1.414474 7.986191 0.000000 3.449571 4.775653 4.236587 2.993846 5.367938 4.351801 6.693362 4.978620 5.437075 7.102232 7.795321 1.395795 6.374783 2.501804 6.730806 2.419067 7.815382 0.000000 4.333696 2.910621 3.529174 4.754040 6.962281 6.120195 8.342180 6.852182 6.745090 8.880856 9.318537 2.425253 8.230369 3.806674 7.912263 1.396590 9.138526 2.784882 0.000000 4.640208 5.052154 4.974294 4.345115 6.670617 5.724975 8.026167 6.371296 6.586244 8.485524 9.070174 2.422677 7.767316 3.788160 7.812653 2.793101 8.982706 1.394784 2.410292 0.000000 4.997664 4.285292 4.692105 5.071210 7.372729 6.484977 8.766267 7.189481 7.168333 9.286677 9.764480 2.801121 8.596285 4.298453 8.350849 2.420844 9.589382 2.414969 1.392761 1.392592 0.000000 3.094148 1.217317 1.344624 4.027964 5.783649 5.078253 7.027565 5.787753 5.656290 7.545476 7.954722 2.545650 7.006536 3.000685 6.763041 1.489787 7.847833 3.807738 2.463964 4.280408 3.757603 0.000000 3.156579 5.479096 3.775702 1.011775 2.696687 2.088662 4.078257 3.242181 2.710444 4.773389 5.061691 2.489186 4.447601 2.022823 4.028960 3.624354 5.047440 2.775728 4.638865 4.009325 4.796379 4.272409 0.000000 2.630677 6.534220 5.273427 2.647146 3.420053 2.131260 3.892034 1.081739 4.637282 3.393106 5.312623 4.190580 2.164083 2.862056 5.839715 5.323827 6.126863 4.620167 6.529100 5.974853 6.807716 5.640678 3.521416 0.000000 4.444262 6.066348 3.923151 2.579941 2.176683 2.762884 3.441991 4.131559 1.083056 4.636669 3.885667 4.117291 4.901861 3.570761 2.125383 4.785549 3.400463 4.682535 5.817503 5.725810 6.227471 4.913556 2.148979 4.833099 0.000000 6.139417 9.481712 7.597148 5.313949 3.442765 3.893464 2.161993 3.407578 4.614362 1.084483 2.693459 7.631977 2.141793 6.215064 4.853664 8.633730 4.062954 8.174921 9.954569 9.558886 10.369679 8.555871 5.840225 4.295219 5.572056 0.000000 7.178572 9.902896 7.755019 5.865340 3.435637 4.612176 2.159510 4.849577 3.887744 2.687871 1.084821 8.205956 4.056253 6.966868 3.405576 9.078787 2.140862 8.775737 10.343601 10.074281 10.794617 8.917959 6.073423 5.913081 4.970447 2.449033 0.000000 4.774156 8.530872 7.051547 4.584302 3.909705 3.393046 3.411342 2.157345 5.330345 2.137565 4.610182 6.543192 1.083786 5.112531 6.123236 7.612607 5.824722 7.012580 8.892088 8.387838 9.236356 7.687993 5.357697 2.476982 5.968506 2.476548 4.756349 0.000000 6.692942 8.017698 5.814128 4.915790 3.413847 4.639346 3.897246 5.842059 2.132965 5.316341 3.392196 6.533291 6.123758 5.956126 1.084070 7.060018 2.166240 7.061711 8.016380 8.008340 8.449037 6.972407 4.515622 6.759904 2.441015 5.919439 4.295644 7.190555 0.000000 7.806131 9.755826 7.507355 6.179801 3.907993 5.337228 3.416580 6.127263 3.399514 4.609945 2.136625 8.250917 5.821798 7.319307 2.167245 8.934184 1.083997 8.809243 10.052590 9.933872 10.510307 8.748142 6.053094 7.192480 4.284107 4.757377 2.472357 6.739551 2.488317 0.000000 3.656044 5.705956 4.934471 2.812605 5.050698 3.999641 6.285600 4.512357 5.270186 6.608002 7.419988 2.148419 5.856847 2.693045 6.562053 3.401093 7.539885 1.083600 3.868179 2.150988 3.395588 4.688937 2.574148 4.147842 4.657929 7.653040 8.353971 6.457749 6.986212 8.546072 0.000000 5.061311 2.655411 3.796560 5.658355 7.755971 6.981936 9.123962 7.725840 7.463207 9.693704 10.046630 3.402522 9.075863 4.673071 8.560851 2.144433 9.806648 3.867905 1.083137 3.394788 2.153767 2.632992 5.567074 7.420357 6.519241 10.754799 11.072161 9.737017 8.590354 10.680318 4.951268 0.000000 5.521399 6.116845 6.030121 5.044097 7.293598 6.361703 8.611944 6.955193 7.218335 9.045394 9.643291 3.400610 8.318540 4.647160 8.410302 3.876716 9.559513 2.148372 3.394512 1.083629 2.152707 5.363871 4.623931 6.533310 6.386451 10.099501 10.630008 8.903419 8.592990 10.494400 2.471389 4.294120 0.000000 6.053594 4.963500 5.609833 6.134129 8.411371 7.550655 9.813314 8.256816 8.144373 10.353987 10.782608 3.884497 9.664554 5.381301 9.283039 3.400091 10.554947 3.398815 2.148052 2.153381 1.083382 4.611137 5.806925 7.854918 7.171292 11.437215 11.821898 10.294238 9.310458 11.448225 4.292940 2.479275 2.485749 0.000000 3.523836 2.325808 0.972560 4.264387 5.224243 4.884737 6.278976 5.649894 5.020654 6.887997 7.007767 3.827939 6.610023 3.613697 5.900812 3.208187 6.851900 5.187207 4.277868 5.902707 5.527942 1.899460 4.610383 5.787562 4.485594 7.796867 7.906343 7.353042 6.105198 7.658874 5.875501 4.362739 6.968527 6.394487 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9192,-1.2202,1.4643;3.7288,1.3645,2.3099;1.6668,1.6654,1.46;-.1725,-.6219,-.4592;-2.5054,.127,-.323;-1.5109,-.8635,-.0485;-3.8586,-.1526,.0587;-1.8446,-2.0411,.5842;-2.2172,1.3722,-.9452;-4.1659,-1.3735,.7139;-4.8652,.8113,-.2172;2.2344,-.4946,-.3861;-3.1775,-2.2915,.9756;.9352,-.8056,.302;-3.2179,2.2834,-1.1944;3.1878,.3499,.2112;-4.5559,2.0007,-.8327;2.5548,-1.157,-1.5722;4.4468,.4989,-.3747;3.8095,-.9913,-2.1586;4.7572,-.1663,-1.5582;2.9083,1.1497,1.4367;-.035,-.1812,-1.3595;-1.08,-2.7831,.7708;-1.199,1.6198,-1.2189;-5.193,-1.5674,1.003;-5.8868,.589,.0723;-3.4138,-3.2246,1.4736;-2.9787,3.2292,-1.667;-5.3331,2.7283,-1.0364;1.8312,-1.825,-2.0241;5.1708,1.1572,.0898;4.0454,-1.5155,-3.0772;5.7336,-.0362,-2.0092;1.5389,2.1479,2.2947; 0.5634717 0.1533813 0.1485166 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 556 1.00D-06 EigRej= 9.06D-07 NBFU= 556 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= 581 579 579 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -974.532286722052 -974.532286722 1 9.704522510625e+02 -5.552622216488e+03 1.967330034337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414884580 LenY= 1414542940 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 3.6998 335.11 0.1173 0.000 76 77 0.70338 -974.396322200 2 Singlet-A 4.0291 307.72 0.1659 0.000 76 78 0.69687 3 Singlet-A 4.3085 287.77 0.0008 0.000 75 77 -0.32653 75 78 0.36202 76 79 0.12898 76 80 0.48667 4 Singlet-A 4.5600 271.90 0.0143 0.000 76 79 0.67868 76 80 -0.11348 5 Singlet-A 4.6518 266.53 0.0270 0.000 71 77 -0.20026 73 77 -0.12196 74 77 0.33455 75 77 0.47752 75 78 0.23265 76 80 0.15437 6 Singlet-A 4.7966 258.48 0.0572 0.000 73 77 0.47015 73 79 -0.10269 74 77 -0.28504 74 78 -0.18371 74 79 -0.16555 75 77 0.27747 7 Singlet-A 4.8566 255.29 0.0287 0.000 70 77 0.12282 71 77 -0.20731 72 77 -0.11599 73 77 0.29648 74 77 0.42457 74 78 -0.13687 74 79 -0.13919 75 77 -0.24596 75 78 -0.17695 8 Singlet-A 5.0280 246.59 0.0933 0.000 70 77 0.16218 71 77 0.29947 72 77 0.43233 72 78 -0.15228 73 77 0.19227 74 77 0.20419 74 78 0.11487 75 78 0.13881 76 81 0.11394 9 Singlet-A 5.0862 243.77 0.0398 0.000 70 77 -0.23524 70 78 -0.11960 71 77 -0.26111 72 77 0.43348 73 78 -0.11161 74 78 -0.30132 76 81 0.11135 10 Singlet-A 5.2321 236.97 0.1011 0.000 70 77 -0.10589 71 77 -0.24982 71 78 -0.16039 72 77 -0.13915 72 78 -0.26291 73 78 -0.18907 74 78 0.24496 75 78 0.23185 76 80 -0.18328 76 81 0.29229 PT22287.500S 2024-09-11T23:54:55.000 -19.18128 -19.13234 -19.11250 -14.36168 -10.32829 -10.29967 -10.22822 -10.21076 -10.21023 -10.19648 -10.19419 -10.19312 -10.19261 -10.19066 -10.18848 -10.18119 -10.18115 -10.17984 -10.17950 -10.17934 -10.17848 -10.17804 -1.12496 -1.06180 -1.03673 -0.95614 -0.88558 -0.87808 -0.83028 -0.79186 -0.78475 -0.76978 -0.75147 -0.72995 -0.68388 -0.66092 -0.63422 -0.62922 -0.61712 -0.60378 -0.58121 -0.56520 -0.53812 -0.52128 -0.51532 -0.50780 -0.50208 -0.48938 -0.47927 -0.47610 -0.45837 -0.45386 -0.45155 -0.43742 -0.43414 -0.43070 -0.42352 -0.41680 -0.40673 -0.40245 -0.38767 -0.38189 -0.37576 -0.36796 -0.35193 -0.34473 -0.34390 -0.34131 -0.31558 -0.30996 -0.29325 -0.27793 -0.27471 -0.27126 -0.25687 -0.22281 -0.06843 -0.05745 -0.03662 -0.02716 -0.00353 0.00129 0.01269 0.01477 0.01982 0.02123 0.02571 0.02748 0.03848 0.03931 0.04415 0.04543 0.04931 0.05628 0.06031 0.06045 0.06720 0.07177 0.07536 0.07680 0.08002 0.08316 0.08985 0.09278 0.10007 0.10430 0.10904 0.11069 0.11564 0.11746 0.12326 0.12505 0.12844 0.13233 0.13795 0.14447 0.14761 0.14983 0.15181 0.15582 0.16052 0.16155 0.16461 0.16753 0.17023 0.17462 0.17950 0.18148 0.18568 0.18617 0.18703 0.19309 0.19599 0.19765 0.20171 0.20674 0.20694 0.20986 0.21130 0.21476 0.21659 0.21848 0.21916 0.22172 0.22414 0.22949 0.23337 0.23633 0.23783 0.24016 0.24519 0.24751 0.25184 0.25361 0.25611 0.25817 0.25884 0.26423 0.26811 0.27060 0.27509 0.27724 0.27899 0.28761 0.29150 0.29590 0.29908 0.30097 0.30500 0.30513 0.30752 0.31000 0.31781 0.31994 0.32336 0.32423 0.33190 0.33710 0.33834 0.34437 0.34658 0.35147 0.35497 0.35912 0.35961 0.36935 0.37157 0.37959 0.38138 0.38859 0.39372 0.40899 0.41201 0.42101 0.42856 0.43662 0.46529 0.47283 0.47416 0.47904 0.48281 0.50078 0.50854 0.51943 0.52977 0.53449 0.53951 0.54077 0.54491 0.55190 0.55601 0.56220 0.56578 0.57202 0.57469 0.57997 0.58514 0.59126 0.59339 0.59889 0.60745 0.60864 0.61330 0.62257 0.62496 0.62693 0.63423 0.63968 0.64498 0.65203 0.65653 0.66638 0.66949 0.68167 0.68514 0.69260 0.70104 0.70237 0.70713 0.71240 0.71663 0.71983 0.72324 0.73147 0.74047 0.74412 0.74865 0.74991 0.75744 0.76245 0.76841 0.77416 0.78837 0.79462 0.80322 0.81125 0.81374 0.81959 0.82373 0.83084 0.83268 0.84023 0.84759 0.85481 0.86003 0.87009 0.87721 0.88382 0.89620 0.90587 0.91286 0.91661 0.91787 0.93120 0.93319 0.94299 0.95692 0.96329 0.97079 0.98706 0.99355 1.00157 1.00764 1.01611 1.02605 1.02994 1.04322 1.04964 1.06790 1.06835 1.07217 1.08457 1.09516 1.10802 1.10974 1.11113 1.12384 1.12969 1.13978 1.14526 1.14775 1.16128 1.16436 1.16671 1.17050 1.19871 1.20792 1.22435 1.24286 1.25005 1.28096 1.28766 1.30067 1.32251 1.33042 1.33878 1.35682 1.36006 1.38382 1.39320 1.40933 1.45985 1.47498 1.48806 1.49226 1.49352 1.49905 1.50212 1.50873 1.51355 1.51816 1.52560 1.53050 1.54616 1.55155 1.56411 1.56735 1.57233 1.57995 1.58804 1.59425 1.59615 1.61113 1.62602 1.63350 1.65596 1.66279 1.67102 1.67575 1.68651 1.69984 1.70817 1.73557 1.73952 1.74722 1.75334 1.75642 1.76356 1.76729 1.77568 1.78097 1.79580 1.80145 1.82019 1.82503 1.85308 1.86456 1.87785 1.87888 1.88220 1.88980 1.90899 1.91379 1.91864 1.92183 1.92637 1.93857 1.94881 1.95071 1.95536 1.95989 1.96683 1.97747 1.98610 1.98645 1.99645 2.01080 2.01254 2.01502 2.04544 2.04966 2.06310 2.07747 2.08490 2.08993 2.12042 2.12939 2.16081 2.17529 2.18988 2.19815 2.21381 2.24316 2.26908 2.27230 2.29881 2.34586 2.35059 2.35651 2.37902 2.39006 2.39523 2.40299 2.41923 2.42748 2.44635 2.45492 2.47908 2.52030 2.54451 2.55448 2.57950 2.59403 2.61004 2.61502 2.64471 2.65935 2.66445 2.68059 2.69756 2.70268 2.70437 2.70624 2.71296 2.72305 2.73469 2.73712 2.75170 2.75278 2.75895 2.76764 2.77319 2.77917 2.78731 2.79081 2.79629 2.80221 2.80789 2.81515 2.82782 2.83157 2.83759 2.83911 2.85697 2.86313 2.87533 2.88817 2.89388 2.90095 2.90684 2.91928 2.93425 2.93963 2.95304 2.96807 2.99422 3.02076 3.03110 3.06409 3.07021 3.07940 3.09766 3.10979 3.14969 3.16155 3.18776 3.20812 3.22220 3.22765 3.25601 3.29812 3.33388 3.34072 3.34092 3.34884 3.36304 3.39175 3.39939 3.40732 3.41340 3.46191 3.50869 3.52336 3.52853 3.55055 3.56214 3.57073 3.59017 3.61394 3.63784 3.64112 3.67818 3.72508 3.77059 3.82999 3.93921 3.95954 4.00571 4.03001 4.03741 4.05192 4.05680 4.06707 4.07883 4.15288 4.17750 4.20793 4.24694 4.29794 4.37976 4.82412 4.83153 4.83900 4.85804 5.02570 5.05428 5.07753 5.13923 5.15871 5.26175 5.42498 5.59848 5.77746 5.84039 23.54011 23.59404 23.80209 23.80994 23.86676 23.91262 23.93735 23.94944 23.95466 23.96728 24.00173 24.05931 24.07889 24.10169 24.12190 24.17407 24.18608 24.19321 35.64115 49.86731 49.99135 50.02590 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 O O O N 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 -0.407037 -0.390046 -0.218949 0.143243 0.528112 -0.420555 0.269196 0.206092 -0.282785 -0.292824 0.081625 0.211012 -0.316185 -0.180486 -0.568413 0.421938 -0.379027 -0.130451 -0.265477 -0.260083 -0.331476 0.020612 0.329845 0.171615 0.161528 0.162059 0.162631 0.169854 0.165584 0.166917 0.183186 0.178278 0.178184 0.177844 0.354437 -0.00000 -2.6830 1.3409 -7.6894 8.2537 -113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700 7.1813 2.7027 -9.8840 -2.6752 -24.5007 3.2700 -46.3058 17.3322 -19.8776 -20.3926 -2.1988 -80.7421 2.4698 2.3453 1.0840 24.7119 -6963.2120 -1356.8656 -1157.2917 -64.1669 -497.9662 15.1718 -12.9589 -130.3046 76.5556 -1489.5398 -1604.1224 -393.2075 -102.4709 -9.1811 -55.7449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum naptalam CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-974.5322867 RMSD=5.363e-09 PG=C01 [X(C18H13N1O3)] 0 -1.1098608868 1.571879226 -0.7795398764 0 -2.7802220961 2.536762184 2.6216889947 0 -0.8260554893 1.5085794743 2.1870756058 0 -0.0604230494 -0.4580751861 -0.6136801896 0 2.3901014592 -0.5452031944 -0.7096141798 0 1.1471371619 -0.1489603043 -1.2954043433 0 3.5958806345 -0.2646403359 -1.4324383107 0 1.1157545099 0.502839081 -2.5089198801 0 2.4880329379 -1.1930732601 0.5518982689 0 3.5270875543 0.4135482661 -2.6773858934 0 4.8410170187 -0.6621976055 -0.8757567996 0 -2.2622936127 -0.1929262745 0.3329012427 0 2.3133000573 0.7935716886 -3.1972903804 0 -1.0898301759 0.3984958532 -0.3975654896 0 3.712232973 -1.5613706204 1.0614164322 0 -2.8118350093 0.4448868669 1.4599128402 0 4.9007836531 -1.2992941026 0.3407231669 0 -2.896372766 -1.3200199966 -0.1923112742 0 -3.9925599183 -0.0413319971 2.0255476469 0 -4.0673930834 -1.8078574132 0.3874707356 0 -4.6180442452 -1.1666076288 1.4942203475 0 -2.1656661936 1.6088023359 2.1286660183 0 -0.1211170573 -1.361665537 -0.1625377146 0 0.1644348976 0.7824155671 -2.941340394 0 1.5947205547 -1.392372841 1.1309348311 0 4.4484301316 0.6251522965 -3.2088508058 0 5.7475439643 -0.4485637021 -1.4319990869 0 2.2618233868 1.308980328 -4.1492861757 0 3.7676074027 -2.0518412876 2.026600209 0 5.8574243811 -1.5963642041 0.7550148916 0 -2.4883108631 -1.8016005244 -1.0730809793 0 -4.4031255029 0.4531636628 2.8973822195 0 -4.550883107 -2.6812796737 -0.0339830122 0 -5.5284787404 -1.54095044 1.9466494693 0 -0.4656384444 2.3091076254 2.6055585933 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H13NO3)] 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1099,1.5719,-.7795;-2.7802,2.5368,2.6217;-.8261,1.5086,2.1871;-.0604,-.4581,-.6137;2.3901,-.5452,-.7096;1.1471,-.149,-1.2954;3.5959,-.2646,-1.4324;1.1158,.5028,-2.5089;2.488,-1.1931,.5519;3.5271,.4135,-2.6774;4.841,-.6622,-.8758;-2.2623,-.1929,.3329;2.3133,.7936,-3.1973;-1.0898,.3985,-.3976;3.7122,-1.5614,1.0614;-2.8118,.4449,1.4599;4.9008,-1.2993,.3407;-2.8964,-1.32,-.1923;-3.9926,-.0413,2.0255;-4.0674,-1.8079,.3875;-4.618,-1.1666,1.4942;-2.1657,1.6088,2.1287;-.1211,-1.3617,-.1625;.1644,.7824,-2.9413;1.5947,-1.3924,1.1309;4.4484,.6252,-3.2089;5.7475,-.4486,-1.432;2.2618,1.309,-4.1493;3.7676,-2.0518,2.0266;5.8574,-1.5964,.755;-2.4883,-1.8016,-1.0731;-4.4031,.4532,2.8974;-4.5509,-2.6813,-.034;-5.5285,-1.541,1.9466;-.4656,2.3091,2.6056; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point naptalam CONF39 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 975 A 975 1419 1107 76 76 1640.3282798572 35 35 35 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 -0.0334331411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.910174 0.000000 2.980832 2.250515 0.000000 2.291188 5.180152 3.506873 0.000000 4.091047 6.879559 4.790877 2.453949 0.000000 2.884691 6.162863 4.332274 1.420740 1.430076 0.000000 5.093435 8.058442 5.983202 3.751845 1.433560 2.455301 0.000000 3.014459 6.755636 5.180204 2.428721 2.441281 1.377842 2.810492 0.000000 4.728904 6.778659 4.577763 2.897141 1.421527 2.510120 2.454976 3.758706 0.000000 5.142455 8.507079 6.619058 4.229520 2.466590 2.808995 1.419354 2.418859 3.753551 0.000000 6.357146 8.974896 6.797715 4.912684 2.459325 3.752901 1.420673 4.231089 2.802956 2.475784 0.000000 2.383310 3.599722 2.897562 2.411339 4.780765 3.778562 6.118805 4.468920 4.859409 6.553364 7.220671 0.000000 4.262547 7.927370 6.273610 3.725080 2.826084 2.421874 2.424774 1.411558 4.246611 1.374045 3.728020 5.862720 0.000000 1.234153 4.067617 2.825284 1.356502 3.619097 2.471810 4.844233 3.055046 4.029352 5.149149 6.043897 1.502675 4.424459 0.000000 6.038126 7.834610 5.593547 4.272721 2.432525 3.758886 2.813247 4.873393 1.376197 4.232402 2.415638 6.172385 5.063531 5.387905 0.000000 3.030178 2.393045 2.367177 3.561656 5.722523 4.859824 7.065971 5.583991 5.621032 7.569687 8.077570 1.406754 6.933840 2.533314 6.837202 0.000000 6.754737 8.883467 6.640019 5.121729 2.824073 4.253239 2.432567 5.068984 2.424303 3.732272 1.374514 7.248020 4.857232 6.270169 1.414474 7.986191 0.000000 3.449571 4.775653 4.236587 2.993846 5.367938 4.351801 6.693362 4.978620 5.437075 7.102232 7.795321 1.395795 6.374783 2.501804 6.730806 2.419067 7.815382 0.000000 4.333696 2.910621 3.529174 4.754040 6.962281 6.120195 8.342180 6.852182 6.745090 8.880856 9.318537 2.425253 8.230369 3.806674 7.912263 1.396590 9.138526 2.784882 0.000000 4.640208 5.052154 4.974294 4.345115 6.670617 5.724975 8.026167 6.371296 6.586244 8.485524 9.070174 2.422677 7.767316 3.788160 7.812653 2.793101 8.982706 1.394784 2.410292 0.000000 4.997664 4.285292 4.692105 5.071210 7.372729 6.484977 8.766267 7.189481 7.168333 9.286677 9.764480 2.801121 8.596285 4.298453 8.350849 2.420844 9.589382 2.414969 1.392761 1.392592 0.000000 3.094148 1.217317 1.344624 4.027964 5.783649 5.078253 7.027565 5.787753 5.656290 7.545476 7.954722 2.545650 7.006536 3.000685 6.763041 1.489787 7.847833 3.807738 2.463964 4.280408 3.757603 0.000000 3.156579 5.479096 3.775702 1.011775 2.696687 2.088662 4.078257 3.242181 2.710444 4.773389 5.061691 2.489186 4.447601 2.022823 4.028960 3.624354 5.047440 2.775728 4.638865 4.009325 4.796379 4.272409 0.000000 2.630677 6.534220 5.273427 2.647146 3.420053 2.131260 3.892034 1.081739 4.637282 3.393106 5.312623 4.190580 2.164083 2.862056 5.839715 5.323827 6.126863 4.620167 6.529100 5.974853 6.807716 5.640678 3.521416 0.000000 4.444262 6.066348 3.923151 2.579941 2.176683 2.762884 3.441991 4.131559 1.083056 4.636669 3.885667 4.117291 4.901861 3.570761 2.125383 4.785549 3.400463 4.682535 5.817503 5.725810 6.227471 4.913556 2.148979 4.833099 0.000000 6.139417 9.481712 7.597148 5.313949 3.442765 3.893464 2.161993 3.407578 4.614362 1.084483 2.693459 7.631977 2.141793 6.215064 4.853664 8.633730 4.062954 8.174921 9.954569 9.558886 10.369679 8.555871 5.840225 4.295219 5.572056 0.000000 7.178572 9.902896 7.755019 5.865340 3.435637 4.612176 2.159510 4.849577 3.887744 2.687871 1.084821 8.205956 4.056253 6.966868 3.405576 9.078787 2.140862 8.775737 10.343601 10.074281 10.794617 8.917959 6.073423 5.913081 4.970447 2.449033 0.000000 4.774156 8.530872 7.051547 4.584302 3.909705 3.393046 3.411342 2.157345 5.330345 2.137565 4.610182 6.543192 1.083786 5.112531 6.123236 7.612607 5.824722 7.012580 8.892088 8.387838 9.236356 7.687993 5.357697 2.476982 5.968506 2.476548 4.756349 0.000000 6.692942 8.017698 5.814128 4.915790 3.413847 4.639346 3.897246 5.842059 2.132965 5.316341 3.392196 6.533291 6.123758 5.956126 1.084070 7.060018 2.166240 7.061711 8.016380 8.008340 8.449037 6.972407 4.515622 6.759904 2.441015 5.919439 4.295644 7.190555 0.000000 7.806131 9.755826 7.507355 6.179801 3.907993 5.337228 3.416580 6.127263 3.399514 4.609945 2.136625 8.250917 5.821798 7.319307 2.167245 8.934184 1.083997 8.809243 10.052590 9.933872 10.510307 8.748142 6.053094 7.192480 4.284107 4.757377 2.472357 6.739551 2.488317 0.000000 3.656044 5.705956 4.934471 2.812605 5.050698 3.999641 6.285600 4.512357 5.270186 6.608002 7.419988 2.148419 5.856847 2.693045 6.562053 3.401093 7.539885 1.083600 3.868179 2.150988 3.395588 4.688937 2.574148 4.147842 4.657929 7.653040 8.353971 6.457749 6.986212 8.546072 0.000000 5.061311 2.655411 3.796560 5.658355 7.755971 6.981936 9.123962 7.725840 7.463207 9.693704 10.046630 3.402522 9.075863 4.673071 8.560851 2.144433 9.806648 3.867905 1.083137 3.394788 2.153767 2.632992 5.567074 7.420357 6.519241 10.754799 11.072161 9.737017 8.590354 10.680318 4.951268 0.000000 5.521399 6.116845 6.030121 5.044097 7.293598 6.361703 8.611944 6.955193 7.218335 9.045394 9.643291 3.400610 8.318540 4.647160 8.410302 3.876716 9.559513 2.148372 3.394512 1.083629 2.152707 5.363871 4.623931 6.533310 6.386451 10.099501 10.630008 8.903419 8.592990 10.494400 2.471389 4.294120 0.000000 6.053594 4.963500 5.609833 6.134129 8.411371 7.550655 9.813314 8.256816 8.144373 10.353987 10.782608 3.884497 9.664554 5.381301 9.283039 3.400091 10.554947 3.398815 2.148052 2.153381 1.083382 4.611137 5.806925 7.854918 7.171292 11.437215 11.821898 10.294238 9.310458 11.448225 4.292940 2.479275 2.485749 0.000000 3.523836 2.325808 0.972560 4.264387 5.224243 4.884737 6.278976 5.649894 5.020654 6.887997 7.007767 3.827939 6.610023 3.613697 5.900812 3.208187 6.851900 5.187207 4.277868 5.902707 5.527942 1.899460 4.610383 5.787562 4.485594 7.796867 7.906343 7.353042 6.105198 7.658874 5.875501 4.362739 6.968527 6.394487 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9192,-1.2202,1.4643;3.7288,1.3645,2.3099;1.6668,1.6654,1.46;-.1725,-.6219,-.4592;-2.5054,.127,-.323;-1.5109,-.8635,-.0485;-3.8586,-.1526,.0587;-1.8446,-2.0411,.5842;-2.2172,1.3722,-.9452;-4.1659,-1.3735,.7139;-4.8652,.8113,-.2172;2.2344,-.4946,-.3861;-3.1775,-2.2915,.9756;.9352,-.8056,.302;-3.2179,2.2834,-1.1944;3.1878,.3499,.2112;-4.5559,2.0007,-.8327;2.5548,-1.157,-1.5722;4.4468,.4989,-.3747;3.8095,-.9913,-2.1586;4.7572,-.1663,-1.5582;2.9083,1.1497,1.4367;-.035,-.1812,-1.3595;-1.08,-2.7831,.7708;-1.199,1.6198,-1.2189;-5.193,-1.5674,1.003;-5.8868,.589,.0723;-3.4138,-3.2246,1.4736;-2.9787,3.2292,-1.667;-5.3331,2.7283,-1.0364;1.8312,-1.825,-2.0241;5.1708,1.1572,.0898;4.0454,-1.5155,-3.0772;5.7336,-.0362,-2.0092;1.5389,2.1479,2.2947; 0.5634717 0.1533813 0.1485166 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= 975 RedAO= T EigKep= 1.16D-06 NBF= 975 NBsUse= 967 1.00D-06 EigRej= 8.96D-07 NBFU= 967 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= 1096 1096 1096 1096 1096 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -974.536597530200 -974.598485301886 -0.061887771685 -974.598539485510 -0.000054183625 -974.598732238945 -0.000192753435 -974.598753940381 -0.000021701436 -974.598757782799 -0.000003842418 -974.598758046632 -0.000000263832 -974.598758064794 -0.000000018162 -974.598758065863 -0.000000001070 -974.598758065966 -0.000000000103 -974.598758065994 -0.000000000028 -974.598758066 11 9.701135547756e+02 -5.552624348940e+03 1.967604391733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413107980 LenY= 1411881424 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. PT22358.300S 2024-09-12T00:41:47.000 -19.18040 -19.13047 -19.11117 -14.35994 -10.32480 -10.29650 -10.22632 -10.20907 -10.20858 -10.19503 -10.19259 -10.19151 -10.19125 -10.18908 -10.18690 -10.17975 -10.17950 -10.17832 -10.17806 -10.17793 -10.17689 -10.17662 -1.12106 -1.05800 -1.03302 -0.95359 -0.88340 -0.87597 -0.82835 -0.78988 -0.78275 -0.76790 -0.74973 -0.72812 -0.68178 -0.65888 -0.63254 -0.62758 -0.61534 -0.60171 -0.57941 -0.56311 -0.53628 -0.51978 -0.51369 -0.50607 -0.50046 -0.48773 -0.47766 -0.47447 -0.45695 -0.45242 -0.44993 -0.43598 -0.43253 -0.42910 -0.42199 -0.41552 -0.40563 -0.40182 -0.38694 -0.38058 -0.37453 -0.36651 -0.35070 -0.34367 -0.34280 -0.34071 -0.31502 -0.30878 -0.29223 -0.27743 -0.27415 -0.27068 -0.25642 -0.22234 -0.06777 -0.05719 -0.03644 -0.02722 -0.00315 0.00026 0.01279 0.01381 0.01839 0.02015 0.02520 0.02690 0.03714 0.03799 0.04277 0.04372 0.04836 0.05493 0.05908 0.05948 0.06602 0.07069 0.07459 0.07587 0.07896 0.08223 0.08861 0.09177 0.09866 0.10271 0.10730 0.10855 0.11397 0.11601 0.12227 0.12295 0.12692 0.13060 0.13676 0.14249 0.14578 0.14725 0.14885 0.15535 0.15757 0.15854 0.16191 0.16451 0.16623 0.17074 0.17483 0.17728 0.18176 0.18236 0.18392 0.18983 0.19096 0.19312 0.19715 0.19993 0.20129 0.20327 0.20583 0.20773 0.21018 0.21145 0.21223 0.21519 0.21753 0.22190 0.22907 0.22930 0.23084 0.23187 0.23802 0.24241 0.24508 0.24710 0.24984 0.25006 0.25229 0.25727 0.26266 0.26653 0.26890 0.27067 0.27323 0.27818 0.28280 0.28454 0.28874 0.29075 0.29343 0.29507 0.29790 0.30182 0.30579 0.30978 0.31280 0.31435 0.31978 0.32136 0.32250 0.32709 0.33163 0.33506 0.33898 0.34261 0.34382 0.35016 0.35073 0.35670 0.35709 0.36037 0.36943 0.37375 0.37506 0.38219 0.38568 0.39408 0.40096 0.40202 0.40965 0.41023 0.42028 0.42362 0.43084 0.43220 0.43461 0.43586 0.43625 0.44984 0.45129 0.45524 0.45554 0.46113 0.46651 0.46867 0.47237 0.47888 0.48033 0.48230 0.48600 0.49141 0.49244 0.49805 0.50325 0.50536 0.51360 0.52242 0.52780 0.53232 0.53305 0.53720 0.53905 0.54580 0.55095 0.55482 0.55577 0.55912 0.56186 0.56567 0.57159 0.57724 0.57782 0.58235 0.58415 0.58507 0.58866 0.59437 0.60004 0.60346 0.60516 0.60972 0.61271 0.61567 0.61724 0.62292 0.62585 0.63098 0.63432 0.63752 0.63948 0.64186 0.64498 0.65276 0.65807 0.65910 0.66384 0.66782 0.67112 0.67990 0.68044 0.68349 0.68979 0.69902 0.69992 0.70685 0.71121 0.71379 0.71616 0.72107 0.72961 0.73519 0.74125 0.74306 0.74980 0.75033 0.75459 0.76143 0.77061 0.77608 0.77935 0.78718 0.78926 0.79966 0.80551 0.80856 0.80941 0.81105 0.81801 0.83024 0.83501 0.84175 0.84833 0.85567 0.86018 0.86674 0.87207 0.87759 0.88033 0.89185 0.89895 0.90188 0.90633 0.91215 0.91507 0.92867 0.93571 0.93866 0.95484 0.95813 0.96066 0.97262 0.98030 0.98891 0.99305 0.99959 1.00178 1.01123 1.01646 1.02124 1.02843 1.04142 1.04639 1.05173 1.05397 1.05772 1.06426 1.06915 1.07708 1.08454 1.08783 1.09144 1.09631 1.10271 1.10880 1.11488 1.11925 1.12499 1.12862 1.13036 1.13804 1.14008 1.14615 1.15523 1.15693 1.16195 1.16406 1.17421 1.17691 1.17927 1.18263 1.18956 1.19244 1.19799 1.20205 1.20267 1.20692 1.21295 1.21653 1.21820 1.22127 1.22573 1.23576 1.24382 1.24519 1.24680 1.25098 1.25567 1.25997 1.26970 1.27145 1.27536 1.27838 1.28765 1.29652 1.29734 1.30186 1.30631 1.31405 1.31485 1.31854 1.32393 1.32757 1.33267 1.33421 1.34215 1.34305 1.34966 1.35218 1.35343 1.36415 1.37107 1.37800 1.38454 1.39055 1.39807 1.40193 1.40744 1.41122 1.41383 1.41999 1.42060 1.42593 1.43180 1.44226 1.45079 1.45853 1.46237 1.46615 1.47267 1.47342 1.47920 1.48814 1.49031 1.49700 1.49986 1.51076 1.51289 1.52086 1.52637 1.53473 1.54139 1.54433 1.54636 1.55489 1.55708 1.56134 1.57463 1.58659 1.58889 1.59803 1.60323 1.60866 1.61186 1.61350 1.62662 1.63250 1.63692 1.64893 1.65881 1.66909 1.67540 1.68015 1.68722 1.69442 1.71761 1.73134 1.73797 1.75747 1.76329 1.77101 1.77642 1.78631 1.79419 1.80570 1.81488 1.82508 1.83172 1.83573 1.84354 1.85657 1.87934 1.88203 1.88602 1.90808 1.91650 1.92841 1.93909 1.94868 1.95160 1.96009 1.97278 1.97760 1.98207 1.98620 1.99510 2.00808 2.01554 2.02705 2.03726 2.04192 2.05000 2.05944 2.07243 2.08017 2.08742 2.09283 2.09649 2.11058 2.11530 2.11978 2.13554 2.14519 2.16541 2.17074 2.18120 2.19314 2.20520 2.21553 2.23549 2.25273 2.27111 2.30827 2.31150 2.32875 2.34485 2.35363 2.36227 2.36918 2.37993 2.39086 2.41015 2.41748 2.42476 2.43431 2.44094 2.45462 2.46013 2.47326 2.49455 2.51133 2.52248 2.53959 2.54494 2.55214 2.57201 2.58499 2.60711 2.61256 2.62367 2.63646 2.64168 2.65682 2.67440 2.68241 2.69602 2.70890 2.71939 2.72534 2.73851 2.75832 2.76948 2.77075 2.77375 2.78315 2.79117 2.79460 2.80775 2.81082 2.81454 2.82365 2.82926 2.83934 2.84454 2.85831 2.86006 2.86487 2.86913 2.87467 2.88869 2.88987 2.89156 2.89339 2.89843 2.90099 2.91157 2.91740 2.91780 2.92578 2.93066 2.94067 2.95366 2.95514 2.95751 2.97649 2.98692 2.99949 3.01062 3.01149 3.02159 3.02762 3.03202 3.04226 3.05604 3.07184 3.07612 3.08600 3.09978 3.10629 3.12940 3.14105 3.14649 3.14861 3.16305 3.16472 3.17268 3.18665 3.19450 3.19820 3.21436 3.22747 3.23688 3.24258 3.25368 3.26095 3.26718 3.27450 3.28122 3.29208 3.29910 3.30577 3.31643 3.32257 3.33159 3.33346 3.33966 3.35151 3.35878 3.36952 3.37488 3.37961 3.38419 3.39310 3.40334 3.41000 3.41773 3.42350 3.43156 3.43311 3.43486 3.44964 3.46526 3.46941 3.47993 3.48912 3.49630 3.50570 3.51522 3.52455 3.52844 3.53673 3.54055 3.55128 3.55719 3.57711 3.58098 3.59056 3.59982 3.61338 3.62514 3.63064 3.63599 3.64277 3.65208 3.65807 3.66085 3.67002 3.67599 3.69609 3.70244 3.71373 3.72909 3.73185 3.73936 3.74890 3.76035 3.76498 3.78237 3.79036 3.79623 3.80303 3.80636 3.81255 3.82196 3.82776 3.83900 3.85152 3.86883 3.88738 3.91011 3.91614 3.94686 3.94932 3.97206 3.97932 3.99844 4.01506 4.03665 4.05622 4.06297 4.08473 4.09857 4.13079 4.13668 4.14839 4.16121 4.17179 4.17586 4.19335 4.19866 4.20258 4.21743 4.22398 4.22931 4.24457 4.25897 4.26406 4.27175 4.28377 4.29001 4.29990 4.30136 4.31525 4.32986 4.33284 4.34030 4.34533 4.34954 4.35580 4.36158 4.37457 4.37805 4.39386 4.40330 4.42013 4.42525 4.44306 4.44938 4.45727 4.46875 4.47842 4.48445 4.48587 4.49947 4.51362 4.51759 4.53468 4.53785 4.55510 4.56641 4.57367 4.59502 4.61483 4.62947 4.64430 4.65802 4.69146 4.69355 4.70038 4.71308 4.72572 4.73785 4.76323 4.77195 4.79400 4.80190 4.81197 4.82924 4.83761 4.86565 4.88180 4.91927 4.94469 4.96635 4.99401 5.00683 5.02971 5.04918 5.05272 5.07059 5.08874 5.12107 5.13035 5.14870 5.17470 5.21828 5.25381 5.28373 5.29764 5.31717 5.32857 5.35728 5.40322 5.42514 5.43988 5.48435 5.49147 5.50110 5.53363 5.55909 5.57969 5.59757 5.63158 5.64209 5.65494 5.67718 5.68744 5.72264 5.75881 5.80794 5.88374 5.89330 5.90564 5.93186 5.94444 5.95546 5.99423 6.00720 6.03017 6.05273 6.08951 6.14208 6.16224 6.22739 6.26351 6.31605 6.31833 6.35951 6.43981 6.56412 6.60399 6.61605 6.79838 6.89508 6.95030 6.98048 7.05710 7.08043 7.08327 7.10415 7.12296 7.12656 7.13526 7.14524 7.15652 7.16428 7.17632 7.17782 7.21558 7.25799 7.27939 7.28674 7.29087 7.30375 7.31256 7.31697 7.32649 7.33699 7.34898 7.35910 7.36099 7.36598 7.39918 7.40981 7.42615 7.43282 7.44563 7.44717 7.45429 7.47024 7.49581 7.50315 7.52314 7.52692 7.53186 7.54522 7.56103 7.56763 7.58905 7.60040 7.61368 7.64152 7.66250 7.67580 7.68606 7.70289 7.73478 7.75573 7.85986 7.86082 7.86684 7.87066 7.90521 7.93211 7.93924 7.94915 7.95821 7.96132 7.97933 7.98511 7.99230 8.00523 8.01010 8.05440 8.11178 8.15242 8.16429 8.17850 8.21041 8.25072 8.26148 8.29097 8.32472 8.35907 8.41690 8.42754 8.45069 8.46649 8.48241 8.48894 8.49265 8.53676 8.59456 8.85818 9.31621 9.38889 9.43476 10.42249 10.68272 10.84515 11.23269 11.38115 14.37421 14.39327 14.44008 14.45242 14.47662 14.48487 14.49882 14.66908 14.67746 14.74420 14.83690 14.86298 15.03598 15.09774 15.23177 24.01051 24.02112 24.41491 24.84439 24.94154 24.94824 24.95871 25.06620 25.10968 25.15673 25.27533 25.36493 25.39423 25.43446 25.46310 25.68824 25.77649 25.81690 36.17485 50.18398 50.44790 50.46225 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 O O O N 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 -0.845983 -0.844405 -0.570834 -0.786862 0.118318 0.276387 0.367090 0.051055 -0.003752 -0.312693 -0.082868 0.490797 -0.228434 0.603990 -0.381855 0.297696 -0.344543 -0.324816 -0.330298 -0.198824 -0.251721 0.910779 0.293348 0.161819 0.173699 0.153688 0.151017 0.157528 0.155667 0.157212 0.170899 0.161352 0.162471 0.162984 0.330091 -0.00000 -2.6895 1.3242 -7.6717 8.2366 -113.6355 -117.5474 -129.9817 -2.8251 -24.3134 3.2264 6.7527 2.8408 -9.5935 -2.8251 -24.3134 3.2264 -44.4287 17.2409 -19.6211 -19.7273 -2.6361 -80.3561 1.9420 2.1643 0.9891 23.6000 -6982.6437 -1358.0126 -1155.8092 -65.6705 -489.4082 14.7804 -11.5549 -127.9915 74.9832 -1490.2614 -1601.4916 -393.9753 -100.9975 -9.1636 -55.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-12T00:00:00.000 0 Single Point naptalam CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-974.5987581 RMSD=5.797e-09 Dipole=0.891646,-3.1140779,0.0927182 Quadrupole=9.1633072,-10.1753615,1.0120542,16.3045773,0.4910299,-4.104365 PG=C01 [X(C18H13N1O3)] 0 -1.1098608868 1.571879226 -0.7795398764 0 -2.7802220961 2.536762184 2.6216889947 0 -0.8260554893 1.5085794743 2.1870756058 0 -0.0604230494 -0.4580751861 -0.6136801896 0 2.3901014592 -0.5452031944 -0.7096141798 0 1.1471371619 -0.1489603043 -1.2954043433 0 3.5958806345 -0.2646403359 -1.4324383107 0 1.1157545099 0.502839081 -2.5089198801 0 2.4880329379 -1.1930732601 0.5518982689 0 3.5270875543 0.4135482661 -2.6773858934 0 4.8410170187 -0.6621976055 -0.8757567996 0 -2.2622936127 -0.1929262745 0.3329012427 0 2.3133000573 0.7935716886 -3.1972903804 0 -1.0898301759 0.3984958532 -0.3975654896 0 3.712232973 -1.5613706204 1.0614164322 0 -2.8118350093 0.4448868669 1.4599128402 0 4.9007836531 -1.2992941026 0.3407231669 0 -2.896372766 -1.3200199966 -0.1923112742 0 -3.9925599183 -0.0413319971 2.0255476469 0 -4.0673930834 -1.8078574132 0.3874707356 0 -4.6180442452 -1.1666076288 1.4942203475 0 -2.1656661936 1.6088023359 2.1286660183 0 -0.1211170573 -1.361665537 -0.1625377146 0 0.1644348976 0.7824155671 -2.941340394 0 1.5947205547 -1.392372841 1.1309348311 0 4.4484301316 0.6251522965 -3.2088508058 0 5.7475439643 -0.4485637021 -1.4319990869 0 2.2618233868 1.308980328 -4.1492861757 0 3.7676074027 -2.0518412876 2.026600209 0 5.8574243811 -1.5963642041 0.7550148916 0 -2.4883108631 -1.8016005244 -1.0730809793 0 -4.4031255029 0.4531636628 2.8973822195 0 -4.550883107 -2.6812796737 -0.0339830122 0 -5.5284787404 -1.54095044 1.9466494693 0 -0.4656384444 2.3091076254 2.6055585933