Gaussian 16 GINC-DEPAZ08 ALCAMI Optimization phenmedipham CONF43 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2919,-1.4586,-.6701;-.7387,-.2625,1.1966;5.4326,1.7772,.0693;3.2856,1.838,-.5986;-2.2669,-.5154,-.4977;4.2738,-.0865,.1681;-3.3747,.2183,-.0625;-5.6664,.8639,-.5479;-4.5129,.1663,-.8692;3.2453,-1.0268,.1132;.993,-1.7318,-.2559;-3.3965,.9843,1.0989;-5.6782,1.6282,.6157;1.9373,-.7196,-.2503;-4.5536,1.6792,1.4192;-6.8706,.8113,-1.4422;3.5719,-2.3411,.4538;1.2995,-3.0358,.0825;2.6074,-3.3298,.4346;-1.0751,-.6902,.1304;4.2306,1.2352,-.1639;5.5583,3.1622,-.2129;-4.4984,-.4358,-1.7726;-2.5356,1.0421,1.7441;-6.5681,2.1812,.8904;1.6578,.2849,-.5248;-4.568,2.2745,2.3229;-2.3613,-.9647,-1.394;4.5885,-2.592,.733;.5357,-3.8008,.0665;-7.7819,.6327,-.871;-7.0042,1.7535,-1.9766;-6.7881,.0216,-2.188;2.8782,-4.3422,.7016;5.1594,-.424,.5075;6.5837,3.4234,.035;4.8765,3.7606,.3918;5.374,3.3795,-1.2652; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478396/Gau-4017289.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478396/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 phenmedipham CONF43 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3774 1.3581 1.197 1.339 1.419 1.2023 1.3982 1.3585 1.007 1.3946 1.3634 1.0067 1.3961 1.3914 1.3858 1.3922 1.5009 1.0857 1.3919 1.3965 1.3843 1.3817 1.3873 1.0774 1.3831 1.083 1.0782 1.0823 1.0902 1.0914 1.0893 1.3812 1.0838 1.386 1.0811 1.0815 1.0868 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 118.226 116.103 128.2253 115.9064 115.866 128.3636 115.8486 115.7829 116.5232 124.1296 119.3458 118.5065 120.8011 120.688 121.728 119.3767 118.8954 123.6767 116.9071 119.4154 119.5114 117.8914 122.5307 118.7875 121.1296 120.0828 119.9219 119.9523 120.1258 118.735 121.0456 120.2194 121.7096 118.6505 119.6399 111.365 111.0803 111.8768 107.1951 107.6503 107.4463 120.4642 120.0007 119.5349 118.1459 120.4908 121.3628 120.7071 119.4575 119.835 124.4095 107.8333 127.7571 124.4419 108.7578 126.8001 105.8335 111.7187 111.8121 109.3604 109.3772 108.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 -70.5216 112.3679 -2.3058 177.7854 0.748 -179.4137 179.8663 60.9272 -61.1233 -176.1556 4.2703 4.4311 -175.143 -179.0461 1.049 0.3673 -179.5375 -3.2653 177.0785 175.8859 -3.7704 178.5506 -1.6159 -0.601 179.2325 -179.2896 0.7522 0.3059 -179.6523 179.397 -0.6493 -0.1659 179.7878 -0.2648 179.6936 178.9777 -1.0639 0.0886 -179.8688 -179.1548 0.8878 133.2656 -107.3278 12.7402 -47.5084 71.8981 -168.0338 -179.2908 0.7856 0.3573 -179.5663 179.5019 -0.6695 -0.1697 179.6589 -177.1267 2.7976 -0.1558 179.7685 176.7804 -2.9571 -0.237 -179.9745 -0.0043 -179.987 -179.9585 0.0589 0.0437 -179.9738 -179.9991 -0.0166 -0.2324 -179.9824 179.9382 0.1882 0.4297 -179.8213 -179.8353 -0.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1652.0031823088 38 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= 580 RedAO= T EigKep= 1.35D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.14D-07 NBFU= 579 Berny optimization. local minimum Step number 28 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00179 0.00243 0.00509 0.01043 0.01440 0.01672 0.01786 0.01950 0.02043 0.02050 0.02170 0.02177 0.02179 0.02209 0.02227 0.02231 0.02233 0.02242 0.02246 0.02264 0.02271 0.02285 0.02286 0.02294 0.02300 0.02313 0.02323 0.02490 0.07027 0.07140 0.07251 0.07875 0.10229 0.10743 0.14316 0.15333 0.15971 0.15986 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16019 0.16028 0.16043 0.16137 0.16183 0.21510 0.21933 0.22143 0.22279 0.22954 0.23216 0.23384 0.23500 0.23701 0.24216 0.24747 0.24960 0.25004 0.25045 0.25490 0.28410 0.32389 0.33601 0.34693 0.34770 0.34787 0.34857 0.34991 0.35196 0.35327 0.35519 0.35638 0.35682 0.35744 0.35845 0.35896 0.36883 0.38428 0.40813 0.41339 0.43004 0.43441 0.43756 0.43977 0.46368 0.46498 0.46592 0.46831 0.47149 0.47785 0.47932 0.48314 0.48566 0.49392 0.50826 0.51815 0.54306 0.55481 0.58182 0.59114 1.02371 1.04507 -4.53565058e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.63685 2.60998 2.27524 2.56878 2.71814 2.28584 2.66629 2.58092 1.90697 2.65965 2.59044 1.90659 2.64945 2.64273 2.63325 2.64445 2.85301 2.05389 2.64138 2.65178 2.62411 2.62127 2.63319 2.03866 2.62914 2.04989 2.03749 2.04923 2.06496 2.06982 2.06451 2.62449 2.05055 2.63359 2.04495 2.04771 2.05595 2.06205 2.06217 2.06135 2.00945 2.23834 2.03888 2.00596 2.23762 2.03860 2.00674 2.04060 2.15369 2.08890 2.06853 2.10570 2.10871 2.11948 2.08262 2.08109 2.14551 2.04890 2.08875 2.08669 2.05336 2.14189 2.07254 2.09816 2.11249 2.09654 2.09009 2.09655 2.06870 2.11160 2.10285 2.12038 2.07335 2.08945 1.94124 1.93257 1.94868 1.87438 1.88642 1.87756 2.09959 2.09103 2.09257 2.06219 2.09167 2.12932 2.10524 2.08632 2.09163 2.17295 1.87619 2.23401 2.16783 1.89626 2.21909 1.83836 1.92926 1.92974 1.93018 1.93006 1.90578 -1.15782 2.03611 -0.07113 3.07831 0.00524 -3.13818 3.13836 1.05303 -1.05939 -3.12591 0.01344 0.01140 -3.13243 3.11929 -0.01409 -0.01809 3.13172 -0.12554 3.02387 3.04020 -0.09357 -3.14107 -0.00137 -0.02325 3.11644 3.14127 0.00056 0.00182 -3.13888 -3.13800 0.00049 0.00129 3.13979 -0.00489 3.13582 3.11295 -0.02953 0.00486 -3.13534 -3.11293 0.03006 2.53751 -1.66295 0.42868 -0.62839 1.45434 -2.73722 -3.12825 0.00452 0.00535 3.13812 3.13118 -0.01203 -0.00286 3.13712 -3.09058 0.05979 -0.00410 -3.13691 3.08767 -0.05401 0.00019 -3.14149 -0.00127 3.13734 -3.13974 -0.00113 -0.00185 -3.14043 3.13834 -0.00024 -0.00112 -3.14157 -3.14110 0.00164 0.00245 -3.14029 -3.13905 0.00139 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.63686 2.60997 2.27525 2.56878 2.71814 2.28585 2.66629 2.58092 1.90697 2.65965 2.59044 1.90659 2.64945 2.64273 2.63325 2.64445 2.85301 2.05389 2.64138 2.65178 2.62411 2.62127 2.63319 2.03866 2.62914 2.04989 2.03749 2.04923 2.06496 2.06982 2.06451 2.62449 2.05055 2.63360 2.04495 2.04771 2.05595 2.06205 2.06217 2.06135 2.00945 2.23835 2.03887 2.00596 2.23762 2.03860 2.00674 2.04059 2.15369 2.08890 2.06853 2.10571 2.10870 2.11948 2.08262 2.08109 2.14551 2.04889 2.08876 2.08669 2.05335 2.14189 2.07254 2.09816 2.11249 2.09654 2.09009 2.09655 2.06869 2.11161 2.10285 2.12038 2.07335 2.08945 1.94124 1.93256 1.94868 1.87439 1.88642 1.87756 2.09959 2.09103 2.09257 2.06219 2.09167 2.12932 2.10524 2.08632 2.09163 2.17295 1.87619 2.23401 2.16783 1.89626 2.21909 1.83836 1.92926 1.92974 1.93018 1.93006 1.90578 -1.15779 2.03615 -0.07119 3.07825 0.00525 -3.13821 3.13837 1.05304 -1.05938 -3.12597 0.01338 0.01137 -3.13246 3.11929 -0.01410 -0.01812 3.13168 -0.12545 3.02396 3.04021 -0.09357 -3.14110 -0.00144 -0.02321 3.11645 3.14126 0.00056 0.00182 -3.13888 -3.13799 0.00050 0.00130 3.13980 -0.00489 3.13581 3.11295 -0.02953 0.00487 -3.13533 -3.11293 0.03006 2.53755 -1.66291 0.42872 -0.62835 1.45438 -2.73717 -3.12826 0.00451 0.00535 3.13812 3.13119 -0.01202 -0.00286 3.13712 -3.09058 0.05979 -0.00410 -3.13691 3.08767 -0.05401 0.00020 -3.14149 -0.00128 3.13733 -3.13975 -0.00114 -0.00185 -3.14044 3.13834 -0.00024 -0.00113 -3.14157 -3.14110 0.00164 0.00245 -3.14029 -3.13905 0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000354 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.089100e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3954 1.3811 1.204 1.3593 1.4384 1.2096 1.4109 1.3658 1.0091 1.4074 1.3708 1.0089 1.402 1.3985 1.3935 1.3994 1.5097 1.0869 1.3978 1.4033 1.3886 1.3871 1.3934 1.0788 1.3913 1.0848 1.0782 1.0844 1.0927 1.0953 1.0925 1.3888 1.0851 1.3936 1.0821 1.0836 1.088 1.0912 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 118.1065 115.1329 128.2477 116.819 114.9329 128.2062 116.8032 114.9776 116.9175 123.3973 119.6851 118.5178 120.648 120.8199 121.4371 119.3254 119.2375 122.9284 117.3932 119.6768 119.5583 117.6487 122.7212 118.7476 120.2157 121.0365 120.1228 119.7536 120.1235 118.5277 120.986 120.4844 121.4889 118.7943 119.7165 111.2249 110.728 111.651 107.3942 108.0838 107.5764 120.2974 119.8072 119.8953 118.1549 119.8439 122.0012 120.6214 119.537 119.8416 124.5011 107.4977 127.9995 124.2078 108.6474 127.1447 105.3302 110.5385 110.5657 110.591 110.584 109.193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 -66.3381 116.6605 -4.0757 176.374 0.3004 -179.8045 179.815 60.3344 -60.6984 -179.1014 0.7703 0.6532 -179.475 178.7223 -0.8074 -1.0362 179.4341 -7.1931 173.2549 174.1905 -5.3614 -179.9699 -0.0786 -1.3323 178.5589 179.9812 0.0322 0.1045 -179.8446 -179.7942 0.0283 0.0741 179.8967 -0.28 179.6691 178.3588 -1.6921 0.2787 -179.6415 -178.3577 1.7221 145.3884 -95.2799 24.5618 -36.0043 83.3274 -156.8309 -179.2356 0.2588 0.3065 179.801 179.4035 -0.6892 -0.1636 179.7436 -177.0774 3.4255 -0.2348 -179.7318 176.9107 -3.0944 0.0111 -179.994 -0.073 179.7561 -179.8941 -0.065 -0.1061 -179.9336 179.8138 -0.0138 -0.0644 -179.9988 -179.9716 0.094 0.1403 -179.9255 -179.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320421363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.4965555 0.1072385 0.0935243 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.30D-07 NBFU= 579 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 -6.16005076e-01 3.16758891e-01 -5.19853667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002694175 -0.006254117 -0.012429434 0.003233459 0.005701205 0.013661358 0.013295063 -0.001406075 0.004366084 -0.011384966 0.007699557 -0.005300532 -0.002044662 -0.001224975 -0.003891640 0.003536418 -0.002405507 0.001681786 -0.002069083 0.001095086 0.000787200 -0.001940823 -0.000465307 -0.001849768 -0.001109046 -0.002485179 -0.004612627 -0.002144961 -0.002176947 0.000060067 0.007188646 -0.002256208 0.001975438 0.004151436 0.001132748 0.004300916 -0.004110997 0.002875912 0.001815471 -0.001944465 0.005027766 -0.002288543 -0.000284636 0.003113941 0.004563277 -0.002857626 -0.000741034 -0.002302406 0.004516978 -0.002605583 0.001366837 -0.003262045 -0.004203827 -0.000298364 0.001731495 -0.005007647 0.001737909 -0.004718777 0.002464809 -0.001616316 -0.002446100 -0.005719056 0.000513278 0.003485684 0.012078103 -0.001763272 0.000441481 -0.000638644 -0.000724627 0.001737344 -0.001167958 -0.000506699 -0.001232277 0.000553804 0.000199210 -0.000036817 0.000251918 0.000441667 -0.000008690 0.000867905 0.001419765 0.001743686 -0.001550101 -0.001400401 0.001246838 0.000247858 0.000290912 -0.001465468 0.000320979 -0.000344693 -0.001735177 -0.000090801 0.001492745 -0.000147296 0.002258154 -0.000918037 0.000449257 -0.001522660 -0.001354483 0.000340590 -0.001503450 0.000351532 0.002403728 0.001140552 0.000427160 0.001561972 -0.000607553 0.000588590 -0.002073166 -0.001099462 0.000983658 -0.001352823 -0.001698205 -0.001423019 0.013661358 0.003660160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.11015706774 -1030.11015836671 -0.000001298968 -1030.11015836514 0.000000001564 -1030.11015837781 -0.000000012671 -1030.11015837848 -0.000000000670 -1030.11015837861 -0.000000000129 -1030.11015837862 -0.000000000005 -1030.11015837861 0.000000000009 -1030.11015838 8 1.025965111483e+03 -5.690234159945e+03 1.991245942305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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) PT123754.200S Sat Sep 7 00:52:31 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.029129 -0.225505 -0.128283 -0.307215 -0.288343 -0.416327 0.058339 0.421562 -0.931803 0.143888 -0.044569 0.765448 -0.254411 0.143974 -0.441096 -0.485096 -0.554500 0.376366 -0.232122 -0.126806 0.174864 -0.133369 0.085002 0.154815 0.116676 0.173270 0.125352 0.293484 0.100615 0.119101 0.148111 0.166516 0.133950 0.126978 0.299972 0.152141 0.160082 0.158069 -0.00000 -19.17752 -19.17546 -19.11117 -19.10953 -14.36726 -14.36459 -10.33460 -10.33424 -10.24445 -10.23786 -10.23188 -10.22890 -10.18884 -10.18870 -10.18571 -10.17964 -10.17862 -10.17773 -10.17602 -10.17208 -10.16899 -10.16878 -1.12435 -1.12356 -1.03754 -1.03196 -0.96430 -0.96127 -0.86676 -0.85730 -0.78334 -0.77362 -0.76740 -0.74865 -0.72576 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048449 -0.223237 -0.146370 -0.306825 -0.292422 -0.407972 0.094047 0.489325 -0.885347 0.111600 -0.076763 0.759333 -0.355157 0.269624 -0.486532 -0.496557 -0.550899 0.319096 -0.241134 -0.113844 0.168441 -0.128513 0.089382 0.157362 0.117535 0.177923 0.127349 0.296439 0.104150 0.122272 0.143630 0.170229 0.137229 0.129349 0.302084 0.153258 0.161387 0.158973 -0.00000 -5.40982083e-01 2.90754809e-01 -5.12615138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3750 0.7390 -1.3029 2.0334 -93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298 20.2915 -4.2168 -16.0746 1.8484 -7.9898 -2.5298 -95.9364 -13.3440 -7.5690 -69.5824 -51.5067 -9.1982 6.6668 -15.0376 7.7506 -22.9676 -10874.1201 -2163.0791 -583.8086 129.7954 -143.4814 251.2413 25.5832 4.5947 -21.4741 -2128.3906 -2096.7078 -506.8873 -6.4813 -4.0954 34.7382 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-1.5269,-.6348;-.7223,-.2412,1.2101;5.4175,1.8213,.0668;3.2594,1.8179,-.642;-2.2663,-.5314,-.4843;4.2756,-.0743,.2132;-3.3882,.2086,-.0546;-5.6689,.905,-.5629;-4.5101,.2062,-.8954;3.2635,-1.0501,.1488;1.0152,-1.7861,-.2247;-3.4246,.9233,1.1469;-5.6985,1.6146,.6428;1.9443,-.7542,-.206;-4.5861,1.6181,1.4784;-6.8535,.9204,-1.4988;3.6176,-2.3697,.4686;1.3437,-3.0966,.0894;2.6636,-3.3785,.4369;-1.0705,-.7009,.1532;4.2113,1.2405,-.1692;5.5038,3.2139,-.2828;-4.4763,-.3533,-1.8266;-2.5668,.9296,1.8011;-6.5925,2.1608,.9242;1.6483,.2528,-.4526;-4.6166,2.1693,2.4118;-2.3454,-1.0034,-1.3728;4.642,-2.6025,.7404;.582,-3.8646,.0597;-7.7952,.9355,-.9447;-6.8335,1.8119,-2.1348;-6.8602,.0471,-2.1551;2.9506,-4.3933,.6861;5.1728,-.3719,.5661;6.5189,3.5118,-.0288;4.7787,3.7973,.2869;5.3184,3.3537,-1.349; Gaussian 16 GINC-DEPAZ08 ALCAMI Optimization phenmedipham CONF43 gas EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-1.5269,-.6348;-.7223,-.2412,1.2101;5.4175,1.8213,.0668;3.2594,1.8179,-.642;-2.2663,-.5314,-.4843;4.2756,-.0743,.2132;-3.3882,.2086,-.0546;-5.6689,.905,-.5629;-4.5101,.2062,-.8954;3.2635,-1.0501,.1488;1.0152,-1.7861,-.2247;-3.4246,.9233,1.1469;-5.6985,1.6146,.6428;1.9443,-.7542,-.206;-4.5861,1.6181,1.4784;-6.8535,.9204,-1.4988;3.6176,-2.3697,.4686;1.3437,-3.0966,.0894;2.6636,-3.3785,.4369;-1.0705,-.7009,.1532;4.2113,1.2405,-.1692;5.5038,3.2139,-.2828;-4.4763,-.3533,-1.8266;-2.5668,.9296,1.8011;-6.5925,2.1608,.9242;1.6483,.2528,-.4526;-4.6166,2.1693,2.4118;-2.3454,-1.0034,-1.3728;4.642,-2.6025,.7404;.582,-3.8646,.0597;-7.7952,.9355,-.9447;-6.8335,1.8119,-2.1348;-6.8602,.0471,-2.1551;2.9506,-4.3933,.6861;5.1728,-.3719,.5661;6.5189,3.5118,-.0288;4.7787,3.7973,.2869;5.3184,3.3537,-1.349; Optimization phenmedipham CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3954 1.3811 1.204 1.3593 1.4384 1.2096 1.4109 1.3658 1.0091 1.4074 1.3708 1.0089 1.402 1.3985 1.3935 1.3994 1.5097 1.0869 1.3978 1.4033 1.3886 1.3871 1.3934 1.0788 1.3913 1.0848 1.0782 1.0844 1.0927 1.0953 1.0925 1.3888 1.0851 1.3936 1.0821 1.0836 1.088 1.0912 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 118.1065 115.1329 128.2477 116.819 114.9329 128.2062 116.8032 114.9776 116.9175 123.3973 119.6851 118.5178 120.648 120.8199 121.4371 119.3254 119.2375 122.9284 117.3932 119.6768 119.5583 117.6487 122.7212 118.7476 120.2157 121.0365 120.1228 119.7536 120.1235 118.5277 120.986 120.4844 121.4889 118.7943 119.7165 111.2249 110.728 111.651 107.3942 108.0838 107.5764 120.2974 119.8072 119.8953 118.1549 119.8439 122.0012 120.6214 119.537 119.8416 124.5011 107.4977 127.9995 124.2078 108.6474 127.1447 105.3302 110.5385 110.5657 110.591 110.584 109.193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 -66.3381 116.6605 -4.0757 176.374 0.3004 -179.8045 179.815 60.3344 -60.6984 -179.1014 0.7703 0.6532 -179.475 178.7223 -0.8074 -1.0362 179.4341 -7.1931 173.2549 174.1905 -5.3614 -179.9699 -0.0786 -1.3323 178.5589 179.9812 0.0322 0.1045 -179.8446 -179.7942 0.0283 0.0741 179.8967 -0.28 179.6691 178.3588 -1.6921 0.2787 -179.6415 -178.3577 1.7221 145.3884 -95.2799 24.5618 -36.0043 83.3274 -156.8309 -179.2356 0.2588 0.3065 179.801 179.4035 -0.6892 -0.1636 179.7436 -177.0774 3.4255 -0.2348 -179.7318 176.9107 -3.0944 0.0111 -179.994 -0.073 179.7561 -179.8941 -0.065 -0.1061 -179.9336 179.8138 -0.0138 -0.0644 -179.9988 -179.9716 0.094 0.1403 -179.9255 -179.8545 0.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00168 0.00211 0.00244 0.00271 0.00461 0.00483 0.00792 0.01007 0.01440 0.01570 0.01593 0.01638 0.01656 0.01705 0.01856 0.01908 0.01990 0.02150 0.02269 0.02317 0.02354 0.02382 0.02441 0.02593 0.02619 0.02806 0.02818 0.02939 0.05651 0.05895 0.07850 0.07873 0.08349 0.08445 0.10736 0.11226 0.11408 0.11743 0.11923 0.12033 0.12164 0.12268 0.12474 0.12671 0.12834 0.12858 0.14545 0.14682 0.16755 0.17681 0.18046 0.18353 0.18688 0.18762 0.18786 0.19206 0.19418 0.19896 0.20359 0.21005 0.21738 0.22466 0.22843 0.24458 0.28084 0.28352 0.29131 0.29763 0.31196 0.32484 0.32818 0.33229 0.33446 0.33625 0.34173 0.34257 0.34489 0.34761 0.35184 0.35372 0.35536 0.35578 0.35583 0.36003 0.36238 0.36414 0.36791 0.38831 0.39042 0.41184 0.41928 0.42566 0.44377 0.45700 0.46385 0.46458 0.46883 0.46960 0.46998 0.49059 0.49927 0.50184 0.51117 0.55432 0.55657 0.84145 0.85945 Angle between quadratic step and forces= 72.27 degrees. 1 2 0.00038803 0.00000010 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.63685 2.60998 2.27524 2.56878 2.71814 2.28584 2.66629 2.58092 1.90697 2.65965 2.59044 1.90659 2.64945 2.64273 2.63325 2.64445 2.85301 2.05389 2.64138 2.65178 2.62411 2.62127 2.63319 2.03866 2.62914 2.04989 2.03749 2.04923 2.06496 2.06982 2.06451 2.62449 2.05055 2.63359 2.04495 2.04771 2.05595 2.06205 2.06217 2.06135 2.00945 2.23834 2.03888 2.00596 2.23762 2.03860 2.00674 2.04060 2.15369 2.08890 2.06853 2.10570 2.10871 2.11948 2.08262 2.08109 2.14551 2.04890 2.08875 2.08669 2.05336 2.14189 2.07254 2.09816 2.11249 2.09654 2.09009 2.09655 2.06870 2.11160 2.10285 2.12038 2.07335 2.08945 1.94124 1.93257 1.94868 1.87438 1.88642 1.87756 2.09959 2.09103 2.09257 2.06219 2.09167 2.12932 2.10524 2.08632 2.09163 2.17295 1.87619 2.23401 2.16783 1.89626 2.21909 1.83836 1.92926 1.92974 1.93018 1.93006 1.90578 -1.15782 2.03611 -0.07113 3.07831 0.00524 -3.13818 3.13836 1.05303 -1.05939 -3.12591 0.01344 0.01140 -3.13243 3.11929 -0.01409 -0.01809 3.13172 -0.12554 3.02387 3.04020 -0.09357 -3.14107 -0.00137 -0.02325 3.11644 3.14127 0.00056 0.00182 -3.13888 -3.13800 0.00049 0.00129 3.13979 -0.00489 3.13582 3.11295 -0.02953 0.00486 -3.13534 -3.11293 0.03006 2.53751 -1.66295 0.42868 -0.62839 1.45434 -2.73722 -3.12825 0.00452 0.00535 3.13812 3.13118 -0.01203 -0.00286 3.13712 -3.09058 0.05979 -0.00410 -3.13691 3.08767 -0.05401 0.00019 -3.14149 -0.00127 3.13734 -3.13974 -0.00113 -0.00185 -3.14043 3.13834 -0.00024 -0.00112 -3.14157 -3.14110 0.00164 0.00245 -3.14029 -3.13905 0.00139 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00012 0.00014 -0.00011 -0.00010 -0.00004 -0.00008 0.00002 0.00002 0.00002 -0.00040 -0.00043 -0.00022 -0.00026 0.00006 0.00007 -0.00011 -0.00010 0.00060 0.00055 0.00016 0.00011 -0.00028 -0.00032 0.00015 0.00011 -0.00004 -0.00005 -0.00001 -0.00001 0.00004 0.00006 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00012 0.00013 0.00012 0.00012 0.00012 0.00012 -0.00004 -0.00007 0.00002 -0.00001 0.00005 0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 2.63687 2.60996 2.27525 2.56878 2.71815 2.28584 2.66629 2.58093 1.90697 2.65965 2.59044 1.90659 2.64945 2.64273 2.63325 2.64445 2.85301 2.05389 2.64138 2.65178 2.62411 2.62126 2.63319 2.03866 2.62914 2.04989 2.03749 2.04923 2.06495 2.06982 2.06451 2.62449 2.05055 2.63360 2.04495 2.04771 2.05595 2.06205 2.06216 2.06136 2.00945 2.23835 2.03887 2.00596 2.23764 2.03859 2.00674 2.04059 2.15369 2.08890 2.06853 2.10570 2.10871 2.11948 2.08262 2.08109 2.14552 2.04889 2.08875 2.08669 2.05334 2.14190 2.07254 2.09816 2.11249 2.09654 2.09009 2.09655 2.06869 2.11160 2.10286 2.12038 2.07335 2.08945 1.94124 1.93256 1.94868 1.87439 1.88642 1.87756 2.09959 2.09103 2.09257 2.06219 2.09167 2.12932 2.10524 2.08632 2.09163 2.17296 1.87620 2.23400 2.16783 1.89626 2.21909 1.83835 1.92926 1.92973 1.93018 1.93006 1.90578 -1.15770 2.03625 -0.07125 3.07821 0.00520 -3.13826 3.13838 1.05305 -1.05937 -3.12631 0.01301 0.01118 -3.13269 3.11935 -0.01402 -0.01820 3.13162 -0.12494 3.02441 3.04036 -0.09347 -3.14134 -0.00169 -0.02310 3.11655 3.14122 0.00051 0.00181 -3.13889 -3.13796 0.00056 0.00130 3.13981 -0.00488 3.13583 3.11295 -0.02953 0.00487 -3.13534 -3.11292 0.03006 2.53763 -1.66282 0.42881 -0.62827 1.45446 -2.73709 -3.12829 0.00445 0.00537 3.13811 3.13123 -0.01197 -0.00286 3.13712 -3.09059 0.05981 -0.00412 -3.13691 3.08767 -0.05402 0.00021 -3.14148 -0.00127 3.13734 -3.13976 -0.00115 -0.00186 -3.14044 3.13834 -0.00024 -0.00114 -3.14157 -3.14111 0.00164 0.00245 -3.14030 -3.13904 0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001474 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.279209e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3954 1.3811 1.204 1.3593 1.4384 1.2096 1.4109 1.3658 1.0091 1.4074 1.3708 1.0089 1.402 1.3985 1.3935 1.3994 1.5097 1.0869 1.3978 1.4033 1.3886 1.3871 1.3934 1.0788 1.3913 1.0848 1.0782 1.0844 1.0927 1.0953 1.0925 1.3888 1.0851 1.3936 1.0821 1.0836 1.088 1.0912 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 118.1065 115.1329 128.2477 116.819 114.9329 128.2062 116.8032 114.9776 116.9175 123.3973 119.6851 118.5178 120.648 120.8199 121.4371 119.3254 119.2375 122.9284 117.3932 119.6768 119.5583 117.6487 122.7212 118.7476 120.2157 121.0365 120.1228 119.7536 120.1235 118.5277 120.986 120.4844 121.4889 118.7943 119.7165 111.2249 110.728 111.651 107.3942 108.0838 107.5764 120.2974 119.8072 119.8953 118.1549 119.8439 122.0012 120.6214 119.537 119.8416 124.5011 107.4977 127.9995 124.2078 108.6474 127.1447 105.3302 110.5385 110.5657 110.591 110.584 109.193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 -66.3381 116.6605 -4.0757 176.374 0.3004 -179.8045 179.815 60.3344 -60.6984 -179.1014 0.7703 0.6532 -179.475 178.7223 -0.8074 -1.0362 179.4341 -7.1931 173.2549 174.1905 -5.3614 -179.9699 -0.0786 -1.3323 178.5589 179.9812 0.0322 0.1045 -179.8446 -179.7942 0.0283 0.0741 179.8967 -0.28 179.6691 178.3588 -1.6921 0.2787 -179.6415 -178.3577 1.7221 145.3884 -95.2799 24.5618 -36.0043 83.3274 -156.8309 -179.2356 0.2588 0.3065 179.801 179.4035 -0.6892 -0.1636 179.7436 -177.0774 3.4255 -0.2348 -179.7318 176.9107 -3.0944 0.0111 -179.994 -0.073 179.7561 -179.8941 -0.065 -0.1061 -179.9336 179.8138 -0.0138 -0.0644 -179.9988 -179.9716 0.094 0.1403 -179.9255 -179.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1642.9450176171 38 38 38 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 -0.0320698388 0.000000 2.289324 0.000000 6.656887 6.577037 0.000000 4.879405 4.850120 2.271518 0.000000 2.215215 2.310780 8.054836 6.006499 0.000000 4.868590 5.099087 2.217774 2.311872 6.594947 0.000000 3.595511 2.984767 8.952931 6.864753 1.410940 7.673702 0.000000 5.900721 5.378380 11.142016 8.975201 3.694194 10.022774 2.438301 0.000000 4.566664 4.356730 10.104021 7.938934 2.397395 8.859862 1.402028 1.393455 0.000000 3.673000 4.203184 3.590469 2.975071 5.590066 1.407428 6.772728 9.171519 7.943372 0.000000 1.395363 2.732063 5.698966 4.266058 3.522779 3.708441 4.837041 7.213432 5.911664 2.394982 0.000000 4.357057 2.943232 8.952955 6.976817 2.473600 7.820528 1.398472 2.821491 2.421447 7.044194 5.378994 0.000000 6.381164 5.341211 11.132818 9.051837 4.201854 10.125238 2.793017 1.399384 2.400408 9.362770 7.575655 2.429513 0.000000 2.405618 3.062555 4.332532 2.921552 4.225699 2.464416 5.420784 7.800089 6.561764 1.397761 1.388620 5.785276 8.046365 0.000000 5.725887 4.296250 10.104698 8.129392 3.722078 9.110143 2.402453 2.418285 2.762973 8.396556 6.772206 1.393423 1.391282 7.149173 0.000000 7.055133 6.802945 12.403239 10.188745 4.917248 11.303947 3.821156 1.509748 2.523073 10.437983 8.418150 4.330950 2.530313 9.048609 3.806795 0.000000 4.149911 4.890320 4.578859 4.347233 6.237665 2.401532 7.483469 9.900901 8.634565 1.403260 2.755714 7.803651 10.133860 2.421797 9.177299 11.150823 0.000000 2.380651 3.698367 6.386085 5.325166 4.465613 4.212608 5.773688 8.100330 6.793034 2.806644 1.387118 6.325721 8.490831 2.436137 7.701942 9.265721 2.417191 0.000000 3.649485 4.680245 5.895690 5.340590 5.767005 3.683302 7.052088 9.422224 8.129352 2.421640 2.385508 7.488351 9.741525 2.795990 8.866105 10.620859 1.388823 1.393637 0.000000 1.381143 1.204008 6.961487 5.071909 1.365766 5.383044 2.498390 4.923158 3.708560 4.347991 2.381269 3.027738 5.198043 3.036556 4.415090 6.229092 4.986256 3.401751 4.603606 0.000000 5.307146 5.332730 1.359341 1.209617 6.723046 1.370804 7.670080 9.893777 8.812514 2.499297 4.402103 7.754987 9.950065 3.019896 8.958292 11.149049 3.713932 5.205839 4.908998 5.636504 0.000000 7.496925 7.275293 1.438377 2.667429 8.628052 3.544930 9.388872 11.412236 10.473761 4.836008 6.719410 9.327750 11.353680 5.331218 10.365985 12.627042 5.941323 7.567516 7.214194 7.663965 2.361694 0.000000 4.505170 4.829793 10.305371 8.121467 2.591751 8.990845 2.153976 2.145336 1.086870 8.018217 5.897048 3.402526 3.385901 6.634061 3.849831 2.716826 8.651311 6.713333 8.077891 3.954746 8.986771 10.710306 0.000000 4.139742 2.263239 8.218964 6.379799 2.729115 7.095629 2.153619 3.900303 3.401569 6.375037 4.930442 1.078813 3.408553 5.216669 2.157675 5.409737 7.134997 5.867922 6.912143 2.759144 7.065492 8.642599 4.295563 0.000000 7.463988 6.349035 12.045289 9.981444 5.286528 11.118304 3.877729 2.154444 3.386395 10.394723 8.647189 3.408258 1.084753 9.091245 2.151089 2.734540 11.179390 9.556140 10.797920 6.267043 10.897885 12.201850 4.285532 4.300059 0.000000 2.640089 2.937403 4.115380 2.254086 3.992594 2.730039 5.052388 7.347094 6.174511 2.160552 2.147053 5.361200 7.551841 1.078193 6.667861 8.591973 3.406541 3.406639 3.874058 2.944215 2.761298 4.864295 6.306059 4.827447 8.570096 0.000000 6.452549 4.734955 10.310297 8.454555 4.604873 9.430727 3.381766 3.399224 3.847375 8.807966 7.369691 2.138503 2.146478 7.644908 1.084405 4.675041 9.601062 8.285409 9.363682 5.090538 9.244210 10.524902 4.934228 2.472101 2.473235 7.150268 0.000000 2.242872 3.144364 8.385336 6.317254 1.009125 6.871469 2.072163 3.917109 2.525277 5.811795 3.636503 3.350462 4.707431 4.452507 4.474600 4.903103 6.388663 4.486503 5.831411 2.011381 7.033820 8.976854 2.273609 3.722764 5.772868 4.286592 5.435716 0.000000 5.234854 5.879823 4.541543 4.833558 7.315386 2.608485 8.545063 10.968911 9.712158 2.158793 3.840814 8.812900 11.167809 3.404372 10.174281 12.229999 1.085103 3.398050 2.146747 6.049267 3.972651 5.968293 9.736108 8.097427 12.203955 4.305624 10.549191 7.473051 0.000000 2.590931 4.019234 7.464079 6.320810 4.418038 5.294695 5.689111 7.887377 6.588852 3.888468 2.142217 6.337114 8.355004 3.406074 7.666917 8.978437 3.408398 1.082141 2.170637 3.570547 6.267968 8.628300 6.439969 5.994350 9.408800 4.284055 8.304539 4.336799 4.305847 0.000000 7.901976 7.486987 13.280957 11.093914 5.738690 12.168277 4.554460 2.160534 3.365485 11.288653 9.249275 4.845347 2.716201 9.912582 4.078737 1.092728 11.965594 10.042293 11.397629 7.007550 12.035449 13.509020 3.667990 5.905590 2.537908 9.481003 4.784560 5.800303 13.040044 9.707098 0.000000 7.494994 7.263017 12.447263 10.202711 5.392090 11.510217 4.332274 2.156285 3.084295 10.740383 8.842883 4.814546 3.007073 9.346413 4.259550 1.095301 11.553817 9.793263 11.124247 6.690451 11.232943 12.554089 3.215579 5.871500 3.088287 8.786511 5.070875 5.352605 12.627055 9.593167 1.763330 0.000000 6.922029 7.005815 12.602576 10.384136 4.922305 11.385509 4.061134 2.165632 2.671119 10.440290 8.313109 4.844967 3.410986 9.053122 4.565263 1.092490 11.068347 9.067718 10.447666 6.277587 11.311310 12.899675 2.439467 5.904483 3.744553 8.679586 5.513026 4.700909 12.153351 8.694343 1.768818 1.765196 0.000000 4.525702 5.568140 6.714915 6.359088 6.595422 4.542349 7.867958 10.194462 8.906034 3.400477 3.372332 8.313894 10.531008 3.879569 9.672888 11.363501 2.141693 2.149263 1.083603 5.485104 5.836131 8.082478 8.820010 7.747101 11.579348 4.957658 10.163977 6.616409 2.463860 2.506408 12.104852 11.924355 11.137264 0.000000 5.714217 5.931540 2.262646 3.148990 7.514605 1.008925 8.603006 10.974861 9.809594 2.068674 4.462122 8.713760 11.051541 3.341470 10.001363 12.270530 2.533622 4.723644 3.918199 6.265511 2.016196 3.699784 9.941313 7.944803 12.040071 3.721516 10.280823 7.789795 2.299497 5.790599 13.121023 12.498619 12.343890 4.596041 0.000000 8.494702 8.249470 2.019914 3.724199 9.681718 4.236847 10.443250 12.474905 11.546276 5.607171 7.641761 10.341915 12.382038 6.257588 11.365627 13.700273 6.577055 8.394509 7.909300 8.682050 3.240888 1.087963 11.792595 9.621082 13.215157 5.875618 11.478533 10.038394 6.442037 9.469279 14.572929 13.623938 13.982995 8.702546 4.153260 0.000000 7.410811 6.886324 2.088286 2.662522 8.304519 3.904790 8.927078 10.873822 10.028720 5.080537 6.752714 8.734583 10.708044 5.384498 9.688493 12.115010 6.277986 7.704778 7.482509 7.379946 2.658359 1.091192 10.360940 8.029430 11.505952 4.786342 9.769132 8.749516 6.417313 8.738942 12.954160 12.027051 12.469566 8.401548 4.197082 1.791483 0.000000 7.471258 7.480729 2.088665 2.664181 8.565614 3.908836 9.347237 11.284256 10.330111 5.085229 6.796942 9.411465 11.329755 5.437435 10.445303 12.413628 6.241322 7.711889 7.453848 7.714486 2.661410 1.091251 10.483578 8.830328 12.184346 4.887546 10.688745 8.815806 6.348213 8.747707 13.340829 12.274485 12.645148 8.352444 4.191574 1.791456 1.778892 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1953,1.5432,-.6664;.6535,.3283,1.2191;-5.3513,-2.0729,.0213;-3.1829,-1.9775,-.6488;2.2131,.6538,-.4547;-4.3096,-.1185,.1381;3.3624,-.0169,.0143;5.6847,-.6088,-.4348;4.4987,.0213,-.8061;-3.347,.9057,.066;-1.132,1.7456,-.2867;3.4119,-.698,1.2347;5.727,-1.285,.7896;-2.008,.6686,-.2574;4.6004,-1.324,1.605;6.8863,-.5876,-1.3486;-3.7734,2.2133,.3445;-1.5323,3.0453,-.0132;-2.8711,3.2683,.3032;.9982,.7782,.1568;-4.1717,-1.4376,-.2083;-5.3604,-3.4765,-.2929;4.4545,.5545,-1.7522;2.5431,-.7315,1.8734;6.6419,-1.7776,1.1012;-1.6569,-.328,-.472;4.6409,-1.8491,2.553;2.2851,1.1065,-1.3537;-4.8133,2.4004,.5917;-.8099,3.8502,-.0496;7.8168,-.5405,-.7777;6.9235,-1.4948,-1.9612;6.8613,.268,-2.0275;-3.2137,4.2731,.5204;-5.2272,.1419,.4669;-6.3638,-3.8193,-.0492;-4.6178,-4.0075,.3049;-5.1478,-3.6338,-1.3516; 0.4965555 0.1072385 0.0935243 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= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.30D-07 NBFU= 579 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11015837854 -1030.11015838 1 1.025965110993e+03 -5.690234161279e+03 1.991245944130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11850 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= 700000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.09% of shell-pairs survive, threshold= 0.20 IRatSp=68. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 2.96D+02 6.23D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 8.12D+01 1.57D+00. 114 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 6.09D-01 7.27D-02. 114 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 3.50D-03 4.71D-03. 114 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 9.44D-06 2.10D-04. 107 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 1.51D-08 7.91D-06. 45 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 1.97D-11 4.33D-07. 3 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 2.31D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.150 -12.873 218.647 -17.690 -7.550 162.046 392.822 -20.442 324.050 -35.396 -19.695 269.640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57685.900S Sat Sep 7 02:53:21 2024 -19.17752 -19.17546 -19.11117 -19.10953 -14.36726 -14.36459 -10.33460 -10.33424 -10.24445 -10.23786 -10.23188 -10.22890 -10.18884 -10.18870 -10.18571 -10.17964 -10.17862 -10.17773 -10.17602 -10.17208 -10.16899 -10.16878 -1.12435 -1.12356 -1.03754 -1.03196 -0.96430 -0.96127 -0.86676 -0.85730 -0.78334 -0.77362 -0.76740 -0.74865 -0.72576 -0.69405 -0.67409 -0.64790 -0.62238 -0.61859 -0.59307 -0.58618 -0.56478 -0.55386 -0.52775 -0.51790 -0.50954 -0.49997 -0.49791 -0.49107 -0.47397 -0.46606 -0.46334 -0.45520 -0.44523 -0.43722 -0.43612 -0.43324 -0.42733 -0.42517 -0.41409 -0.39360 -0.39237 -0.38436 -0.38072 -0.37873 -0.37412 -0.36375 -0.34993 -0.33455 -0.32076 -0.31750 -0.31675 -0.29653 -0.29318 -0.25979 -0.25271 -0.23519 -0.22780 -0.02488 -0.02299 -0.01692 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50.03477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048448 -0.223237 -0.146370 -0.306825 -0.292422 -0.407972 0.094047 0.489326 -0.885347 0.111600 -0.076763 0.759333 -0.355157 0.269624 -0.486532 -0.496556 -0.550899 0.319096 -0.241134 -0.113844 0.168441 -0.128513 0.089382 0.157362 0.117535 0.177923 0.127349 0.296439 0.104150 0.122272 0.143630 0.170229 0.137229 0.129349 0.302084 0.153258 0.161387 0.158973 -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 O N N C C C C C C C C C C C C C C C C -0.048448 -0.223237 -0.146370 -0.306825 0.004017 -0.105887 0.094047 0.489326 -0.795964 0.111600 -0.076763 0.916696 -0.237622 0.447547 -0.359183 -0.045468 -0.446749 0.441369 -0.111785 -0.113844 0.168441 0.345104 -0.00000 -5.40980976e-01 2.90755724e-01 -5.12615750e-01 3.01149974e+02 -1.28728411e+01 2.18647008e+02 -1.76903265e+01 -7.55043965e+00 1.62046267e+02 -2.4143 -1.5426 -0.0006 0.0007 0.0009 1.4340 12.3480 15.2998 39.0518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3274 15.2961 39.0517 41.6219 43.9862 50.7612 63.5198 65.2871 117.4340 124.5528 144.3642 160.4397 205.3380 220.1607 243.2109 247.3852 270.0346 275.3565 306.6786 336.0391 367.5526 417.6566 446.7739 450.9661 460.4278 522.7389 541.3599 543.6202 551.2772 571.0298 596.6184 625.6304 663.1811 692.6469 702.4841 736.6542 742.0389 750.2811 764.9160 771.0027 796.1584 799.1048 827.5605 863.1317 885.5797 906.8347 913.7182 937.3963 958.5172 975.6451 980.6811 994.8273 1010.7831 1012.5449 1014.4516 1054.3481 1059.0470 1085.0946 1116.5770 1126.1999 1176.7151 1178.2700 1191.0196 1200.0146 1208.0250 1210.3298 1211.4200 1232.0533 1280.3345 1287.1904 1314.1599 1339.8623 1353.5713 1356.3021 1415.6720 1441.4911 1464.3485 1477.6976 1483.4249 1491.0634 1494.3300 1500.8622 1514.8696 1527.2284 1559.7024 1577.1468 1630.4923 1640.0180 1648.5834 1651.0127 1792.1069 1812.5942 3019.6816 3044.9865 3074.4124 3098.4559 3117.9619 3138.5234 3152.1091 3157.9832 3158.9008 3177.8958 3182.1432 3204.0573 3239.8071 3247.8555 3620.1818 3623.8462 4.1583 5.4911 5.6582 1.0341 5.2072 6.1413 6.0713 5.5193 1.4960 5.2030 3.8071 2.3814 3.1514 5.6928 4.6226 4.6425 4.9656 5.7951 6.1697 6.5673 5.7932 3.4525 2.8822 5.2295 3.0958 5.9982 1.5275 2.5990 1.1265 3.8308 5.0221 6.3835 6.7002 2.3133 2.2678 5.7356 4.0179 8.1009 4.0558 11.1258 1.3846 2.0042 6.5051 1.4186 1.4705 1.7205 1.3705 3.2234 6.1069 1.3042 4.5498 1.3027 5.4607 2.3788 3.5245 3.0469 1.5371 3.4599 1.6303 1.5951 1.2703 1.8934 2.4794 1.3209 1.2350 1.5774 1.8691 2.3551 3.7879 3.3900 1.6857 2.5757 1.8319 3.4366 1.2435 2.2204 1.5688 1.9095 1.0432 1.0765 1.1697 1.0636 2.2789 2.2927 2.1210 2.1958 4.8127 4.9334 6.0828 5.4620 9.9243 11.1116 1.0391 1.0298 1.0964 1.1025 1.1074 1.0900 1.1063 1.0886 1.0874 1.0944 1.0917 1.0951 1.0927 1.0923 1.0767 1.0768 0.0004 0.0008 0.0051 0.0011 0.0059 0.0093 0.0144 0.0139 0.0122 0.0476 0.0467 0.0361 0.0783 0.1626 0.1611 0.1674 0.2133 0.2589 0.3419 0.4369 0.4611 0.3548 0.3390 0.6266 0.3867 0.9657 0.2638 0.4525 0.2017 0.7360 1.0532 1.4721 1.7362 0.6539 0.6594 1.8338 1.3035 2.6868 1.3982 3.8967 0.5171 0.7540 2.6248 0.6227 0.6795 0.8336 0.6742 1.6688 3.3057 0.7315 2.5781 0.7596 3.2871 1.4369 2.1371 1.9956 1.0157 2.4002 1.1976 1.1920 1.0363 1.5487 2.0722 1.1207 1.0619 1.3615 1.6161 2.1063 3.6585 3.3093 1.7152 2.7243 1.9775 3.7248 1.4683 2.7183 1.9820 2.4567 1.3526 1.4101 1.5389 1.4115 3.0812 3.1507 3.0399 3.2180 7.5384 7.8179 9.7404 8.7721 18.7792 21.5094 5.5825 5.6257 6.1058 6.2360 6.3431 6.3261 6.4761 6.3965 6.3932 6.5119 6.5132 6.6240 6.7573 6.7888 8.3140 8.3312 0.4943 0.4354 3.7118 0.3686 1.4140 3.9714 0.6535 0.4575 2.5548 0.6812 0.9181 3.9038 2.8188 2.9050 0.9318 1.6304 6.0640 2.0190 18.9941 0.8747 18.1324 0.1046 2.8078 1.4583 6.5046 4.8859 54.1712 10.1828 63.7408 1.4362 1.5971 4.8183 1.4520 27.8191 21.0790 14.8612 4.9744 7.1983 15.5560 20.0512 39.2005 31.3161 6.7475 10.7953 1.5557 15.3953 2.2318 53.4922 12.3803 0.0500 27.4548 0.4128 30.0200 73.6175 1.3409 185.1196 12.4250 80.5571 39.6941 9.1821 0.6986 435.5477 454.9357 164.9271 33.0537 122.4709 126.6199 374.3838 19.2657 81.1632 89.8271 64.6242 0.9606 16.0046 1.5179 135.5000 62.8925 130.1674 9.9673 9.3192 52.2691 24.1976 30.9859 182.2374 656.2590 350.4810 5.5694 73.8423 151.1498 108.0524 320.7029 314.8370 32.0070 40.5822 18.1376 15.6984 18.8623 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction phenmedipham CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1642.9450176171 38 38 38 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 -0.0320698388 0.000000 2.289324 0.000000 6.656887 6.577037 0.000000 4.879405 4.850120 2.271518 0.000000 2.215215 2.310780 8.054836 6.006499 0.000000 4.868590 5.099087 2.217774 2.311872 6.594947 0.000000 3.595511 2.984767 8.952931 6.864753 1.410940 7.673702 0.000000 5.900721 5.378380 11.142016 8.975201 3.694194 10.022774 2.438301 0.000000 4.566664 4.356730 10.104021 7.938934 2.397395 8.859862 1.402028 1.393455 0.000000 3.673000 4.203184 3.590469 2.975071 5.590066 1.407428 6.772728 9.171519 7.943372 0.000000 1.395363 2.732063 5.698966 4.266058 3.522779 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9.411465 11.329755 5.437435 10.445303 12.413628 6.241322 7.711889 7.453848 7.714486 2.661410 1.091251 10.483578 8.830328 12.184346 4.887546 10.688745 8.815806 6.348213 8.747707 13.340829 12.274485 12.645148 8.352444 4.191574 1.791456 1.778892 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.4965555 0.1072385 0.0935243 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= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.30D-07 NBFU= 579 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11015837855 -1030.11015838 1 1.025965111432e+03 -5.690234160945e+03 1.991245943356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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. PT361.900S Sat Sep 7 02:54:07 2024 -19.17752 -19.17546 -19.11117 -19.10953 -14.36726 -14.36459 -10.33460 -10.33424 -10.24445 -10.23786 -10.23188 -10.22890 -10.18884 -10.18870 -10.18571 -10.17964 -10.17862 -10.17773 -10.17602 -10.17208 -10.16899 -10.16878 -1.12435 -1.12356 -1.03754 -1.03196 -0.96430 -0.96127 -0.86676 -0.85730 -0.78334 -0.77362 -0.76740 -0.74865 -0.72576 -0.69405 -0.67409 -0.64790 -0.62238 -0.61859 -0.59307 -0.58618 -0.56478 -0.55386 -0.52775 -0.51790 -0.50954 -0.49997 -0.49791 -0.49107 -0.47397 -0.46606 -0.46334 -0.45520 -0.44523 -0.43722 -0.43612 -0.43324 -0.42733 -0.42517 -0.41409 -0.39360 -0.39237 -0.38436 -0.38072 -0.37873 -0.37412 -0.36375 -0.34993 -0.33455 -0.32076 -0.31750 -0.31675 -0.29653 -0.29318 -0.25979 -0.25271 -0.23519 -0.22780 -0.02488 -0.02299 -0.01692 -0.01404 -0.00596 -0.00112 0.00966 0.01354 0.01807 0.02248 0.03214 0.03825 0.03914 0.03952 0.04101 0.04297 0.04518 0.05018 0.05158 0.05523 0.05927 0.06007 0.07035 0.07271 0.07425 0.08184 0.08541 0.08686 0.09388 0.09713 0.10598 0.10806 0.11138 0.11670 0.11979 0.12437 0.12771 0.12972 0.13054 0.13244 0.13579 0.13742 0.14139 0.14242 0.14532 0.15050 0.15198 0.15493 0.15820 0.16015 0.16560 0.16760 0.17193 0.17742 0.17862 0.18252 0.18598 0.18739 0.18988 0.19295 0.19604 0.19798 0.20030 0.20454 0.20773 0.21065 0.21159 0.21448 0.21526 0.21923 0.22379 0.22457 0.22600 0.22796 0.23118 0.23723 0.23874 0.24090 0.24552 0.24880 0.24957 0.25382 0.25514 0.26134 0.26217 0.26740 0.26771 0.27353 0.27509 0.27913 0.28484 0.28501 0.28754 0.29507 0.29688 0.29791 0.30119 0.30195 0.30694 0.30962 0.31397 0.31763 0.32173 0.32516 0.33016 0.33561 0.33829 0.34444 0.35049 0.35518 0.36184 0.36415 0.37364 0.37722 0.37943 0.38337 0.38913 0.39397 0.40656 0.41138 0.41697 0.42158 0.42538 0.43156 0.43539 0.44925 0.45671 0.46414 0.46742 0.47401 0.49292 0.49849 0.50823 0.51294 0.51863 0.52436 0.53153 0.54243 0.54934 0.55386 0.55500 0.56073 0.56452 0.56989 0.57770 0.58326 0.59022 0.59178 0.59711 0.60098 0.60417 0.60823 0.61850 0.62117 0.62303 0.62717 0.63439 0.64027 0.64556 0.65238 0.65837 0.66044 0.67257 0.67778 0.67978 0.68399 0.68935 0.69204 0.69715 0.70209 0.70410 0.70683 0.71743 0.72220 0.72558 0.72890 0.73509 0.73952 0.74357 0.74555 0.75277 0.76279 0.78200 0.78689 0.79272 0.81678 0.82068 0.83519 0.84111 0.84432 0.85679 0.87289 0.87594 0.88121 0.88529 0.88978 0.89421 0.90069 0.90591 0.91946 0.92301 0.92973 0.94287 0.95092 0.96326 0.97753 0.97944 0.99013 0.99849 1.00518 1.00798 1.00972 1.01329 1.02243 1.03128 1.04357 1.04585 1.05338 1.05611 1.06754 1.07622 1.08418 1.09444 1.09971 1.10821 1.11421 1.11748 1.12402 1.13274 1.14490 1.15577 1.17217 1.17661 1.19802 1.20260 1.21249 1.22070 1.23967 1.24074 1.25035 1.26469 1.28500 1.29602 1.32629 1.33845 1.34646 1.36386 1.36785 1.37526 1.37996 1.39465 1.41945 1.43014 1.43262 1.45269 1.47790 1.48313 1.49116 1.49303 1.50734 1.51305 1.52701 1.53405 1.53553 1.54542 1.55267 1.55456 1.55761 1.56075 1.56254 1.57148 1.57691 1.58338 1.59507 1.60106 1.61111 1.62056 1.64997 1.65392 1.65995 1.66355 1.67310 1.67868 1.68579 1.68913 1.69887 1.71008 1.72565 1.73048 1.75431 1.75981 1.76429 1.76874 1.77189 1.78710 1.80240 1.81910 1.82409 1.83327 1.85243 1.85534 1.86099 1.87257 1.89845 1.90091 1.90693 1.90902 1.91819 1.92667 1.92997 1.93624 1.95229 1.96121 1.97112 1.97542 1.97786 1.99628 2.00219 2.01482 2.01635 2.02275 2.03422 2.04457 2.05489 2.06415 2.08463 2.09259 2.10096 2.13395 2.14027 2.17275 2.18177 2.18965 2.19506 2.21918 2.22406 2.24062 2.25115 2.26325 2.27157 2.33093 2.35275 2.36226 2.39188 2.39674 2.40646 2.41046 2.41788 2.42450 2.44259 2.44655 2.46161 2.47595 2.47918 2.49479 2.50768 2.50822 2.51049 2.54363 2.55466 2.58469 2.60341 2.61662 2.62991 2.64274 2.66826 2.67561 2.68144 2.68480 2.69382 2.69935 2.70282 2.71021 2.71288 2.72244 2.73256 2.74205 2.75586 2.76590 2.76836 2.77607 2.79843 2.80409 2.80839 2.82029 2.82277 2.82496 2.83736 2.84259 2.85446 2.86139 2.87535 2.88245 2.88762 2.89838 2.90382 2.90556 2.91710 2.92868 2.93936 2.94629 2.95070 2.97999 3.00686 3.02404 3.03160 3.06742 3.07074 3.09198 3.09620 3.10546 3.12728 3.15192 3.15522 3.19588 3.20070 3.20494 3.21851 3.28554 3.33170 3.33446 3.35876 3.36269 3.37943 3.38426 3.39662 3.40970 3.43464 3.45475 3.51153 3.52733 3.54680 3.58148 3.60878 3.62907 3.64653 3.67403 3.67889 3.70414 3.76702 3.79469 3.80279 3.82122 3.87221 3.87939 3.88691 3.91069 3.91505 3.91767 4.01380 4.03169 4.04153 4.09843 4.12168 4.14444 4.15394 4.15941 4.17069 4.20656 4.34365 4.79890 4.80228 4.84876 4.85898 4.97337 5.03904 5.05103 5.06062 5.08172 5.11866 5.24433 5.29289 5.41630 5.47187 5.71416 5.78953 5.86927 5.92581 23.60559 23.62466 23.84574 23.86799 23.90107 23.92452 23.94309 23.94961 23.95533 23.98139 24.06978 24.07638 24.09739 24.09791 24.18850 24.19159 35.62387 35.63677 49.90397 49.94650 50.02301 50.03477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048449 -0.223237 -0.146370 -0.306825 -0.292422 -0.407972 0.094047 0.489325 -0.885347 0.111600 -0.076763 0.759333 -0.355157 0.269624 -0.486532 -0.496556 -0.550898 0.319096 -0.241134 -0.113844 0.168442 -0.128513 0.089382 0.157362 0.117535 0.177923 0.127349 0.296439 0.104150 0.122272 0.143630 0.170229 0.137229 0.129349 0.302084 0.153258 0.161387 0.158973 -0.00000 -1.3750 0.7390 -1.3029 2.0334 -93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298 20.2915 -4.2169 -16.0746 1.8484 -7.9898 -2.5298 -95.9365 -13.3440 -7.5690 -69.5824 -51.5067 -9.1982 6.6668 -15.0376 7.7506 -22.9676 -10874.1201 -2163.0792 -583.8086 129.7954 -143.4814 251.2413 25.5832 4.5947 -21.4741 -2128.3906 -2096.7078 -506.8873 -6.4813 -4.0954 34.7382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction phenmedipham CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1101584 RMSD=5.698e-09 Dipole=0.5344981,-0.3311244,-0.4946138 Quadrupole=14.9555117,-3.1501719,-11.8053398,0.5823964,6.4945923,1.3567229 PG=C01 [X(C16H16N2O4)] 0 -0.293140564 -1.5269375336 -0.6347583947 0 -0.7222556565 -0.2411503508 1.2101309436 0 5.4174799727 1.8213188923 0.0667650752 0 3.2593754711 1.8179345166 -0.6420146667 0 -2.2663460519 -0.5314417921 -0.4843366863 0 4.2756496518 -0.0742787886 0.2132455199 0 -3.3881590503 0.2085682422 -0.0546006594 0 -5.6689240196 0.9049967792 -0.5629419578 0 -4.51010125 0.2061924458 -0.8953867971 0 3.2634745961 -1.0500908257 0.1488463754 0 1.015193784 -1.7860546666 -0.2246888462 0 -3.4245975809 0.9233081356 1.1468748453 0 -5.6985012736 1.6145700391 0.6428387266 0 1.9442905011 -0.7542129486 -0.2060402169 0 -4.5860668637 1.6180866566 1.4783879185 0 -6.8535342527 0.9204278385 -1.4987837844 0 3.6176165288 -2.3697385994 0.4686138966 0 1.3437091831 -3.0966038001 0.0893746097 0 2.6635631946 -3.3785015358 0.4368557558 0 -1.070466049 -0.7008600402 0.1532247126 0 4.2113186406 1.2405295373 -0.1691718505 0 5.5037927347 3.2139028705 -0.2827907166 0 -4.4763008144 -0.3533339065 -1.8265554964 0 -2.566786699 0.9296439309 1.8010589067 0 -6.5924528993 2.1607853476 0.9242426459 0 1.6483349485 0.2528249565 -0.4525857167 0 -4.6165697922 2.1692871805 2.4117591557 0 -2.3454023319 -1.0034430379 -1.372761233 0 4.6420209901 -2.6025424151 0.740361124 0 0.5819616204 -3.8646456149 0.0596777461 0 -7.7952443622 0.9354997363 -0.9446993936 0 -6.833537031 1.8119315323 -2.1347920064 0 -6.8601566811 0.0470525843 -2.1550664835 0 2.9505653442 -4.3932506992 0.6860742456 0 5.17276728 -0.3719295709 0.5661103028 0 6.5188687772 3.5118413147 -0.0287897297 0 4.778680635 3.7972733888 0.2869374961 0 5.3183577786 3.3536944626 -1.3490465022 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-1.5269,-.6348;-.7223,-.2412,1.2101;5.4175,1.8213,.0668;3.2594,1.8179,-.642;-2.2663,-.5314,-.4843;4.2756,-.0743,.2132;-3.3882,.2086,-.0546;-5.6689,.905,-.5629;-4.5101,.2062,-.8954;3.2635,-1.0501,.1488;1.0152,-1.7861,-.2247;-3.4246,.9233,1.1469;-5.6985,1.6146,.6428;1.9443,-.7542,-.206;-4.5861,1.6181,1.4784;-6.8535,.9204,-1.4988;3.6176,-2.3697,.4686;1.3437,-3.0966,.0894;2.6636,-3.3785,.4369;-1.0705,-.7009,.1532;4.2113,1.2405,-.1692;5.5038,3.2139,-.2828;-4.4763,-.3533,-1.8266;-2.5668,.9296,1.8011;-6.5925,2.1608,.9242;1.6483,.2528,-.4526;-4.6166,2.1693,2.4118;-2.3454,-1.0034,-1.3728;4.642,-2.6025,.7404;.582,-3.8646,.0597;-7.7952,.9355,-.9447;-6.8335,1.8119,-2.1348;-6.8602,.0471,-2.1551;2.9506,-4.3933,.6861;5.1728,-.3719,.5661;6.5189,3.5118,-.0288;4.7787,3.7973,.2869;5.3184,3.3537,-1.349; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 phenmedipham CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1642.9450176171 38 38 38 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 -0.0320698388 0.000000 2.289324 0.000000 6.656887 6.577037 0.000000 4.879405 4.850120 2.271518 0.000000 2.215215 2.310780 8.054836 6.006499 0.000000 4.868590 5.099087 2.217774 2.311872 6.594947 0.000000 3.595511 2.984767 8.952931 6.864753 1.410940 7.673702 0.000000 5.900721 5.378380 11.142016 8.975201 3.694194 10.022774 2.438301 0.000000 4.566664 4.356730 10.104021 7.938934 2.397395 8.859862 1.402028 1.393455 0.000000 3.673000 4.203184 3.590469 2.975071 5.590066 1.407428 6.772728 9.171519 7.943372 0.000000 1.395363 2.732063 5.698966 4.266058 3.522779 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0.4965555 0.1072385 0.0935243 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= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.30D-07 NBFU= 579 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11015837855 -1030.11015837865 -0.000000000092 -1030.11015838 2 1.025965111351e+03 -5.690234161338e+03 1.991245943830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8919 253.45 0.0706 0.000 76 80 -0.14545 76 81 -0.20639 77 80 -0.12417 77 83 0.13505 78 80 0.31461 78 81 -0.26501 78 82 0.15636 79 80 0.22993 79 81 -0.21956 79 82 -0.24074 79 83 0.17774 -1029.93038618 2 Singlet-A 4.8990 253.08 0.0044 0.000 76 80 -0.10320 76 81 -0.14102 77 80 0.19467 77 82 -0.11318 77 83 -0.20567 78 80 0.24162 78 81 -0.17559 78 83 0.10912 79 81 -0.14226 79 82 0.42848 79 83 -0.25342 3 Singlet-A 5.0546 245.29 0.1775 0.000 78 80 -0.15324 79 80 0.65199 79 82 0.14022 4 Singlet-A 5.1443 241.01 0.0066 0.000 78 80 0.16071 78 81 -0.18904 79 81 0.64892 5 Singlet-A 5.3172 233.18 0.3225 0.000 76 81 -0.11772 77 82 0.12007 78 80 0.25937 78 81 0.36038 79 82 0.25615 79 83 0.39096 79 85 0.15088 6 Singlet-A 5.3279 232.71 0.1498 0.000 76 80 0.15391 78 80 0.36810 78 81 0.33910 79 82 -0.21515 79 83 -0.30413 79 84 -0.10912 79 85 -0.18601 7 Singlet-A 5.3870 230.16 0.0244 0.000 79 82 -0.15426 79 83 -0.22084 79 84 0.35648 79 85 0.50681 8 Singlet-A 5.4247 228.56 0.0046 0.000 78 82 0.15060 78 83 0.14434 78 84 0.59592 78 85 -0.13602 79 84 0.15329 79 85 -0.20223 9 Singlet-A 5.4920 225.75 0.0611 0.000 76 81 -0.12532 78 80 -0.13674 78 81 0.20443 78 82 0.48027 78 83 0.33973 78 84 -0.19682 79 83 -0.10933 10 Singlet-A 5.5990 221.44 0.0021 0.000 78 82 -0.41798 78 83 0.54121 79 82 -0.11134 PT25709.500S Sat Sep 7 03:48:09 2024 -19.17752 -19.17546 -19.11117 -19.10953 -14.36726 -14.36459 -10.33460 -10.33424 -10.24445 -10.23786 -10.23188 -10.22890 -10.18884 -10.18870 -10.18571 -10.17964 -10.17862 -10.17773 -10.17602 -10.17208 -10.16899 -10.16878 -1.12435 -1.12356 -1.03754 -1.03196 -0.96430 -0.96127 -0.86676 -0.85730 -0.78334 -0.77362 -0.76740 -0.74865 -0.72576 -0.69405 -0.67409 -0.64790 -0.62238 -0.61859 -0.59307 -0.58618 -0.56478 -0.55386 -0.52775 -0.51790 -0.50954 -0.49997 -0.49791 -0.49107 -0.47397 -0.46606 -0.46334 -0.45520 -0.44523 -0.43722 -0.43612 -0.43324 -0.42733 -0.42517 -0.41409 -0.39360 -0.39237 -0.38436 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1.17661 1.19802 1.20260 1.21249 1.22070 1.23967 1.24074 1.25035 1.26469 1.28500 1.29602 1.32629 1.33845 1.34646 1.36386 1.36785 1.37526 1.37996 1.39465 1.41945 1.43014 1.43262 1.45269 1.47790 1.48313 1.49116 1.49303 1.50734 1.51305 1.52701 1.53405 1.53553 1.54542 1.55267 1.55456 1.55761 1.56075 1.56254 1.57148 1.57691 1.58338 1.59507 1.60106 1.61111 1.62056 1.64997 1.65392 1.65995 1.66355 1.67310 1.67868 1.68579 1.68913 1.69887 1.71008 1.72565 1.73048 1.75431 1.75981 1.76429 1.76874 1.77189 1.78710 1.80240 1.81910 1.82409 1.83327 1.85243 1.85534 1.86099 1.87257 1.89845 1.90091 1.90693 1.90902 1.91819 1.92667 1.92997 1.93624 1.95229 1.96121 1.97112 1.97542 1.97786 1.99628 2.00219 2.01482 2.01635 2.02275 2.03422 2.04457 2.05489 2.06415 2.08463 2.09259 2.10096 2.13395 2.14027 2.17275 2.18177 2.18965 2.19506 2.21918 2.22406 2.24062 2.25115 2.26325 2.27157 2.33093 2.35275 2.36226 2.39188 2.39674 2.40646 2.41046 2.41788 2.42450 2.44259 2.44655 2.46161 2.47595 2.47918 2.49479 2.50768 2.50822 2.51049 2.54363 2.55466 2.58469 2.60341 2.61662 2.62991 2.64274 2.66826 2.67561 2.68144 2.68480 2.69382 2.69935 2.70282 2.71021 2.71288 2.72244 2.73256 2.74205 2.75586 2.76590 2.76836 2.77607 2.79843 2.80409 2.80839 2.82029 2.82277 2.82496 2.83736 2.84259 2.85446 2.86139 2.87535 2.88245 2.88762 2.89838 2.90382 2.90556 2.91710 2.92868 2.93936 2.94629 2.95070 2.97999 3.00686 3.02404 3.03160 3.06742 3.07074 3.09198 3.09620 3.10546 3.12728 3.15192 3.15522 3.19588 3.20070 3.20494 3.21851 3.28554 3.33170 3.33446 3.35876 3.36269 3.37943 3.38426 3.39662 3.40970 3.43464 3.45475 3.51153 3.52733 3.54680 3.58148 3.60878 3.62907 3.64653 3.67403 3.67889 3.70414 3.76702 3.79469 3.80279 3.82122 3.87221 3.87939 3.88691 3.91069 3.91505 3.91767 4.01380 4.03169 4.04153 4.09843 4.12168 4.14444 4.15394 4.15941 4.17069 4.20656 4.34365 4.79890 4.80228 4.84876 4.85898 4.97337 5.03904 5.05103 5.06062 5.08172 5.11866 5.24433 5.29289 5.41630 5.47187 5.71416 5.78953 5.86927 5.92581 23.60559 23.62466 23.84574 23.86799 23.90107 23.92452 23.94309 23.94961 23.95533 23.98139 24.06978 24.07638 24.09739 24.09791 24.18850 24.19159 35.62387 35.63677 49.90397 49.94650 50.02301 50.03477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048449 -0.223237 -0.146370 -0.306825 -0.292422 -0.407972 0.094047 0.489325 -0.885347 0.111600 -0.076763 0.759333 -0.355157 0.269624 -0.486532 -0.496556 -0.550899 0.319096 -0.241134 -0.113844 0.168441 -0.128513 0.089382 0.157362 0.117535 0.177923 0.127349 0.296439 0.104150 0.122272 0.143630 0.170229 0.137229 0.129349 0.302084 0.153258 0.161387 0.158973 -0.00000 -1.3750 0.7390 -1.3029 2.0334 -93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298 20.2915 -4.2168 -16.0746 1.8484 -7.9898 -2.5298 -95.9364 -13.3440 -7.5690 -69.5824 -51.5067 -9.1982 6.6668 -15.0376 7.7506 -22.9676 -10874.1201 -2163.0791 -583.8086 129.7954 -143.4814 251.2413 25.5832 4.5947 -21.4741 -2128.3906 -2096.7078 -506.8873 -6.4813 -4.0954 34.7382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum phenmedipham CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1101584 RMSD=4.198e-09 PG=C01 [X(C16H16N2O4)] 0 -0.293140564 -1.5269375336 -0.6347583947 0 -0.7222556565 -0.2411503508 1.2101309436 0 5.4174799727 1.8213188923 0.0667650752 0 3.2593754711 1.8179345166 -0.6420146667 0 -2.2663460519 -0.5314417921 -0.4843366863 0 4.2756496518 -0.0742787886 0.2132455199 0 -3.3881590503 0.2085682422 -0.0546006594 0 -5.6689240196 0.9049967792 -0.5629419578 0 -4.51010125 0.2061924458 -0.8953867971 0 3.2634745961 -1.0500908257 0.1488463754 0 1.015193784 -1.7860546666 -0.2246888462 0 -3.4245975809 0.9233081356 1.1468748453 0 -5.6985012736 1.6145700391 0.6428387266 0 1.9442905011 -0.7542129486 -0.2060402169 0 -4.5860668637 1.6180866566 1.4783879185 0 -6.8535342527 0.9204278385 -1.4987837844 0 3.6176165288 -2.3697385994 0.4686138966 0 1.3437091831 -3.0966038001 0.0893746097 0 2.6635631946 -3.3785015358 0.4368557558 0 -1.070466049 -0.7008600402 0.1532247126 0 4.2113186406 1.2405295373 -0.1691718505 0 5.5037927347 3.2139028705 -0.2827907166 0 -4.4763008144 -0.3533339065 -1.8265554964 0 -2.566786699 0.9296439309 1.8010589067 0 -6.5924528993 2.1607853476 0.9242426459 0 1.6483349485 0.2528249565 -0.4525857167 0 -4.6165697922 2.1692871805 2.4117591557 0 -2.3454023319 -1.0034430379 -1.372761233 0 4.6420209901 -2.6025424151 0.740361124 0 0.5819616204 -3.8646456149 0.0596777461 0 -7.7952443622 0.9354997363 -0.9446993936 0 -6.833537031 1.8119315323 -2.1347920064 0 -6.8601566811 0.0470525843 -2.1550664835 0 2.9505653442 -4.3932506992 0.6860742456 0 5.17276728 -0.3719295709 0.5661103028 0 6.5188687772 3.5118413147 -0.0287897297 0 4.778680635 3.7972733888 0.2869374961 0 5.3183577786 3.3536944626 -1.3490465022 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-1.5269,-.6348;-.7223,-.2412,1.2101;5.4175,1.8213,.0668;3.2594,1.8179,-.642;-2.2663,-.5314,-.4843;4.2756,-.0743,.2132;-3.3882,.2086,-.0546;-5.6689,.905,-.5629;-4.5101,.2062,-.8954;3.2635,-1.0501,.1488;1.0152,-1.7861,-.2247;-3.4246,.9233,1.1469;-5.6985,1.6146,.6428;1.9443,-.7542,-.206;-4.5861,1.6181,1.4784;-6.8535,.9204,-1.4988;3.6176,-2.3697,.4686;1.3437,-3.0966,.0894;2.6636,-3.3785,.4369;-1.0705,-.7009,.1532;4.2113,1.2405,-.1692;5.5038,3.2139,-.2828;-4.4763,-.3533,-1.8266;-2.5668,.9296,1.8011;-6.5925,2.1608,.9242;1.6483,.2528,-.4526;-4.6166,2.1693,2.4118;-2.3454,-1.0034,-1.3728;4.642,-2.6025,.7404;.582,-3.8646,.0597;-7.7952,.9355,-.9447;-6.8335,1.8119,-2.1348;-6.8602,.0471,-2.1551;2.9506,-4.3933,.6861;5.1728,-.3719,.5661;6.5189,3.5118,-.0288;4.7787,3.7973,.2869;5.3184,3.3537,-1.349; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point phenmedipham CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1002 A 1002 1452 1134 79 79 1642.9450176171 38 38 38 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 -0.0320698388 0.000000 2.289324 0.000000 6.656887 6.577037 0.000000 4.879405 4.850120 2.271518 0.000000 2.215215 2.310780 8.054836 6.006499 0.000000 4.868590 5.099087 2.217774 2.311872 6.594947 0.000000 3.595511 2.984767 8.952931 6.864753 1.410940 7.673702 0.000000 5.900721 5.378380 11.142016 8.975201 3.694194 10.022774 2.438301 0.000000 4.566664 4.356730 10.104021 7.938934 2.397395 8.859862 1.402028 1.393455 0.000000 3.673000 4.203184 3.590469 2.975071 5.590066 1.407428 6.772728 9.171519 7.943372 0.000000 1.395363 2.732063 5.698966 4.266058 3.522779 3.708441 4.837041 7.213432 5.911664 2.394982 0.000000 4.357057 2.943232 8.952955 6.976817 2.473600 7.820528 1.398472 2.821491 2.421447 7.044194 5.378994 0.000000 6.381164 5.341211 11.132818 9.051837 4.201854 10.125238 2.793017 1.399384 2.400408 9.362770 7.575655 2.429513 0.000000 2.405618 3.062555 4.332532 2.921552 4.225699 2.464416 5.420784 7.800089 6.561764 1.397761 1.388620 5.785276 8.046365 0.000000 5.725887 4.296250 10.104698 8.129392 3.722078 9.110143 2.402453 2.418285 2.762973 8.396556 6.772206 1.393423 1.391282 7.149173 0.000000 7.055133 6.802945 12.403239 10.188745 4.917248 11.303947 3.821156 1.509748 2.523073 10.437983 8.418150 4.330950 2.530313 9.048609 3.806795 0.000000 4.149911 4.890320 4.578859 4.347233 6.237665 2.401532 7.483469 9.900901 8.634565 1.403260 2.755714 7.803651 10.133860 2.421797 9.177299 11.150823 0.000000 2.380651 3.698367 6.386085 5.325166 4.465613 4.212608 5.773688 8.100330 6.793034 2.806644 1.387118 6.325721 8.490831 2.436137 7.701942 9.265721 2.417191 0.000000 3.649485 4.680245 5.895690 5.340590 5.767005 3.683302 7.052088 9.422224 8.129352 2.421640 2.385508 7.488351 9.741525 2.795990 8.866105 10.620859 1.388823 1.393637 0.000000 1.381143 1.204008 6.961487 5.071909 1.365766 5.383044 2.498390 4.923158 3.708560 4.347991 2.381269 3.027738 5.198043 3.036556 4.415090 6.229092 4.986256 3.401751 4.603606 0.000000 5.307146 5.332730 1.359341 1.209617 6.723046 1.370804 7.670080 9.893777 8.812514 2.499297 4.402103 7.754987 9.950065 3.019896 8.958292 11.149049 3.713932 5.205839 4.908998 5.636504 0.000000 7.496925 7.275293 1.438377 2.667429 8.628052 3.544930 9.388872 11.412236 10.473761 4.836008 6.719410 9.327750 11.353680 5.331218 10.365985 12.627042 5.941323 7.567516 7.214194 7.663965 2.361694 0.000000 4.505170 4.829793 10.305371 8.121467 2.591751 8.990845 2.153976 2.145336 1.086870 8.018217 5.897048 3.402526 3.385901 6.634061 3.849831 2.716826 8.651311 6.713333 8.077891 3.954746 8.986771 10.710306 0.000000 4.139742 2.263239 8.218964 6.379799 2.729115 7.095629 2.153619 3.900303 3.401569 6.375037 4.930442 1.078813 3.408553 5.216669 2.157675 5.409737 7.134997 5.867922 6.912143 2.759144 7.065492 8.642599 4.295563 0.000000 7.463988 6.349035 12.045289 9.981444 5.286528 11.118304 3.877729 2.154444 3.386395 10.394723 8.647189 3.408258 1.084753 9.091245 2.151089 2.734540 11.179390 9.556140 10.797920 6.267043 10.897885 12.201850 4.285532 4.300059 0.000000 2.640089 2.937403 4.115380 2.254086 3.992594 2.730039 5.052388 7.347094 6.174511 2.160552 2.147053 5.361200 7.551841 1.078193 6.667861 8.591973 3.406541 3.406639 3.874058 2.944215 2.761298 4.864295 6.306059 4.827447 8.570096 0.000000 6.452549 4.734955 10.310297 8.454555 4.604873 9.430727 3.381766 3.399224 3.847375 8.807966 7.369691 2.138503 2.146478 7.644908 1.084405 4.675041 9.601062 8.285409 9.363682 5.090538 9.244210 10.524902 4.934228 2.472101 2.473235 7.150268 0.000000 2.242872 3.144364 8.385336 6.317254 1.009125 6.871469 2.072163 3.917109 2.525277 5.811795 3.636503 3.350462 4.707431 4.452507 4.474600 4.903103 6.388663 4.486503 5.831411 2.011381 7.033820 8.976854 2.273609 3.722764 5.772868 4.286592 5.435716 0.000000 5.234854 5.879823 4.541543 4.833558 7.315386 2.608485 8.545063 10.968911 9.712158 2.158793 3.840814 8.812900 11.167809 3.404372 10.174281 12.229999 1.085103 3.398050 2.146747 6.049267 3.972651 5.968293 9.736108 8.097427 12.203955 4.305624 10.549191 7.473051 0.000000 2.590931 4.019234 7.464079 6.320810 4.418038 5.294695 5.689111 7.887377 6.588852 3.888468 2.142217 6.337114 8.355004 3.406074 7.666917 8.978437 3.408398 1.082141 2.170637 3.570547 6.267968 8.628300 6.439969 5.994350 9.408800 4.284055 8.304539 4.336799 4.305847 0.000000 7.901976 7.486987 13.280957 11.093914 5.738690 12.168277 4.554460 2.160534 3.365485 11.288653 9.249275 4.845347 2.716201 9.912582 4.078737 1.092728 11.965594 10.042293 11.397629 7.007550 12.035449 13.509020 3.667990 5.905590 2.537908 9.481003 4.784560 5.800303 13.040044 9.707098 0.000000 7.494994 7.263017 12.447263 10.202711 5.392090 11.510217 4.332274 2.156285 3.084295 10.740383 8.842883 4.814546 3.007073 9.346413 4.259550 1.095301 11.553817 9.793263 11.124247 6.690451 11.232943 12.554089 3.215579 5.871500 3.088287 8.786511 5.070875 5.352605 12.627055 9.593167 1.763330 0.000000 6.922029 7.005815 12.602576 10.384136 4.922305 11.385509 4.061134 2.165632 2.671119 10.440290 8.313109 4.844967 3.410986 9.053122 4.565263 1.092490 11.068347 9.067718 10.447666 6.277587 11.311310 12.899675 2.439467 5.904483 3.744553 8.679586 5.513026 4.700909 12.153351 8.694343 1.768818 1.765196 0.000000 4.525702 5.568140 6.714915 6.359088 6.595422 4.542349 7.867958 10.194462 8.906034 3.400477 3.372332 8.313894 10.531008 3.879569 9.672888 11.363501 2.141693 2.149263 1.083603 5.485104 5.836131 8.082478 8.820010 7.747101 11.579348 4.957658 10.163977 6.616409 2.463860 2.506408 12.104852 11.924355 11.137264 0.000000 5.714217 5.931540 2.262646 3.148990 7.514605 1.008925 8.603006 10.974861 9.809594 2.068674 4.462122 8.713760 11.051541 3.341470 10.001363 12.270530 2.533622 4.723644 3.918199 6.265511 2.016196 3.699784 9.941313 7.944803 12.040071 3.721516 10.280823 7.789795 2.299497 5.790599 13.121023 12.498619 12.343890 4.596041 0.000000 8.494702 8.249470 2.019914 3.724199 9.681718 4.236847 10.443250 12.474905 11.546276 5.607171 7.641761 10.341915 12.382038 6.257588 11.365627 13.700273 6.577055 8.394509 7.909300 8.682050 3.240888 1.087963 11.792595 9.621082 13.215157 5.875618 11.478533 10.038394 6.442037 9.469279 14.572929 13.623938 13.982995 8.702546 4.153260 0.000000 7.410811 6.886324 2.088286 2.662522 8.304519 3.904790 8.927078 10.873822 10.028720 5.080537 6.752714 8.734583 10.708044 5.384498 9.688493 12.115010 6.277986 7.704778 7.482509 7.379946 2.658359 1.091192 10.360940 8.029430 11.505952 4.786342 9.769132 8.749516 6.417313 8.738942 12.954160 12.027051 12.469566 8.401548 4.197082 1.791483 0.000000 7.471258 7.480729 2.088665 2.664181 8.565614 3.908836 9.347237 11.284256 10.330111 5.085229 6.796942 9.411465 11.329755 5.437435 10.445303 12.413628 6.241322 7.711889 7.453848 7.714486 2.661410 1.091251 10.483578 8.830328 12.184346 4.887546 10.688745 8.815806 6.348213 8.747707 13.340829 12.274485 12.645148 8.352444 4.191574 1.791456 1.778892 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1953,1.5432,-.6664;.6535,.3283,1.2191;-5.3513,-2.0729,.0213;-3.1829,-1.9775,-.6488;2.2131,.6538,-.4547;-4.3096,-.1185,.1381;3.3624,-.0169,.0143;5.6847,-.6088,-.4348;4.4987,.0213,-.8061;-3.347,.9057,.066;-1.132,1.7456,-.2867;3.4119,-.698,1.2347;5.727,-1.285,.7896;-2.008,.6686,-.2574;4.6004,-1.324,1.605;6.8863,-.5876,-1.3486;-3.7734,2.2133,.3445;-1.5323,3.0453,-.0132;-2.8711,3.2683,.3032;.9982,.7782,.1568;-4.1717,-1.4376,-.2083;-5.3604,-3.4765,-.2929;4.4545,.5545,-1.7522;2.5431,-.7315,1.8734;6.6419,-1.7776,1.1012;-1.6569,-.328,-.472;4.6409,-1.8491,2.553;2.2851,1.1065,-1.3537;-4.8133,2.4004,.5917;-.8099,3.8502,-.0496;7.8168,-.5405,-.7777;6.9235,-1.4948,-1.9612;6.8613,.268,-2.0275;-3.2137,4.2731,.5204;-5.2272,.1419,.4669;-6.3638,-3.8193,-.0492;-4.6178,-4.0075,.3049;-5.1478,-3.6338,-1.3516; 0.4965555 0.1072385 0.0935243 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= 1002 RedAO= T EigKep= 1.01D-06 NBF= 1002 NBsUse= 1000 1.00D-06 EigRej= 9.30D-07 NBFU= 1000 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= 1058 1058 1058 1058 1058 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11518355269 -1030.18444738533 -0.069263832638 -1030.18445102992 -0.000003644589 -1030.18477114691 -0.000320116989 -1030.18480123963 -0.000030092718 -1030.18480844576 -0.000007206135 -1030.18480888619 -0.000000440428 -1030.18480892676 -0.000000040571 -1030.18480893127 -0.000000004507 -1030.18480893189 -0.000000000618 -1030.18480893200 -0.000000000110 -1030.18480893204 -0.000000000045 -1030.18480893 12 1.025619849309e+03 -5.690283268453e+03 1.991565662434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412986314 LenY= 1411699224 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. PT20992.100S Sat Sep 7 04:32:07 2024 -19.17729 -19.17524 -19.10915 -19.10781 -14.36558 -14.36300 -10.33116 -10.33055 -10.24256 -10.23593 -10.22939 -10.22724 -10.18793 -10.18721 -10.18401 -10.17803 -10.17695 -10.17647 -10.17479 -10.17054 -10.16775 -10.16745 -1.12072 -1.11960 -1.03377 -1.02803 -0.96166 -0.95877 -0.86467 -0.85552 -0.78137 -0.77167 -0.76548 -0.74682 -0.72352 -0.69278 -0.67179 -0.64580 -0.62043 -0.61686 -0.59110 -0.58409 -0.56299 -0.55188 -0.52605 -0.51646 -0.50797 -0.49899 -0.49649 -0.48971 -0.47257 -0.46440 -0.46191 -0.45369 -0.44366 -0.43591 -0.43479 -0.43184 -0.42681 -0.42419 -0.41281 -0.39246 -0.39135 -0.38366 -0.37989 -0.37791 -0.37312 -0.36246 -0.34865 -0.33414 -0.32065 -0.31703 -0.31632 -0.29524 -0.29202 -0.25948 -0.25278 -0.23497 -0.22777 -0.02504 -0.02326 -0.01759 -0.01455 -0.00695 -0.00185 0.00869 0.01237 0.01733 0.02149 0.03128 0.03687 0.03797 0.03953 0.04047 0.04256 0.04413 0.04920 0.05038 0.05409 0.05745 0.05939 0.06947 0.07182 0.07341 0.08016 0.08369 0.08539 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1.11501 1.11976 1.12459 1.12768 1.13160 1.13985 1.14525 1.14674 1.15179 1.15924 1.16571 1.16706 1.17182 1.17375 1.18127 1.18918 1.19074 1.19523 1.19719 1.20114 1.20657 1.20989 1.21158 1.21916 1.22378 1.22612 1.22841 1.23292 1.23914 1.24119 1.24712 1.24987 1.25708 1.26116 1.26340 1.26910 1.27245 1.27957 1.28258 1.28779 1.28796 1.29789 1.30068 1.30457 1.30942 1.31464 1.32229 1.32395 1.33207 1.33334 1.33673 1.34166 1.34418 1.34883 1.35893 1.36026 1.36596 1.36889 1.37085 1.37438 1.37604 1.38938 1.39165 1.39399 1.40269 1.40536 1.41089 1.41995 1.42507 1.43034 1.43204 1.43566 1.44250 1.44579 1.45772 1.46225 1.47206 1.47638 1.47895 1.48327 1.48843 1.49356 1.49738 1.50119 1.50569 1.50758 1.51747 1.52776 1.52944 1.53628 1.54988 1.55677 1.56583 1.56922 1.56997 1.57219 1.57601 1.58024 1.59003 1.60463 1.60616 1.61769 1.63939 1.64596 1.65960 1.66602 1.66900 1.67873 1.69659 1.70615 1.71268 1.72231 1.72596 1.73167 1.74913 1.76070 1.76732 1.76975 1.78483 1.80910 1.81324 1.81753 1.82593 1.84455 1.85112 1.86612 1.87249 1.87364 1.88712 1.89599 1.90490 1.91171 1.92744 1.92891 1.93544 1.94494 1.96088 1.96612 1.97226 1.99357 2.00099 2.00476 2.01706 2.02897 2.03242 2.03815 2.04327 2.04738 2.04948 2.06178 2.07309 2.07465 2.07755 2.08675 2.10411 2.11196 2.12343 2.13513 2.13742 2.14042 2.15794 2.16593 2.17065 2.19530 2.20280 2.20857 2.23361 2.24273 2.25905 2.29042 2.30092 2.31366 2.33309 2.33554 2.36218 2.36770 2.38928 2.39718 2.40105 2.40923 2.41758 2.42163 2.44391 2.44909 2.45834 2.46249 2.47545 2.48706 2.48969 2.49563 2.51847 2.54691 2.56788 2.58250 2.58624 2.60486 2.62888 2.63355 2.66411 2.68120 2.68924 2.69716 2.70482 2.70662 2.71508 2.72184 2.72643 2.74625 2.75276 2.76049 2.76335 2.78027 2.79308 2.79783 2.80472 2.81090 2.82305 2.83162 2.83626 2.84149 2.84659 2.85733 2.86135 2.86561 2.87327 2.87596 2.88680 2.88973 2.89654 2.89810 2.90804 2.91300 2.91385 2.91883 2.92536 2.93484 2.93839 2.94049 2.94327 2.95172 2.96829 2.97200 2.98096 2.98706 3.01251 3.01983 3.02407 3.03334 3.03534 3.04249 3.05092 3.05738 3.06715 3.07433 3.08667 3.08921 3.09881 3.10268 3.11561 3.12500 3.13421 3.14561 3.15720 3.16758 3.18361 3.19845 3.21971 3.22387 3.23629 3.24041 3.24248 3.25135 3.25538 3.26774 3.27427 3.28250 3.28707 3.29453 3.30521 3.30730 3.32235 3.32942 3.33199 3.34230 3.34714 3.35854 3.36379 3.37534 3.38486 3.38812 3.39023 3.40422 3.41117 3.42380 3.43569 3.44282 3.45795 3.46635 3.47427 3.48443 3.48861 3.49886 3.51006 3.51429 3.52828 3.53128 3.55118 3.55947 3.56239 3.56934 3.58429 3.59045 3.60024 3.60427 3.60755 3.61467 3.63283 3.63848 3.64275 3.64993 3.66833 3.67727 3.68229 3.69017 3.69456 3.70863 3.71336 3.71821 3.72507 3.73935 3.74551 3.75819 3.75940 3.77075 3.78218 3.78504 3.79087 3.80179 3.81025 3.82369 3.83486 3.84736 3.87001 3.88006 3.88867 3.90216 3.90405 3.92066 3.92910 3.93192 3.94742 3.96594 3.98876 4.00789 4.01890 4.03349 4.03871 4.05314 4.05929 4.07575 4.10190 4.10615 4.12149 4.13428 4.14995 4.15360 4.16939 4.17237 4.17803 4.18604 4.20519 4.22506 4.22902 4.24976 4.25924 4.26323 4.27272 4.27357 4.28357 4.29297 4.29684 4.31251 4.31600 4.32550 4.32894 4.33080 4.33909 4.34866 4.35395 4.35999 4.38868 4.39652 4.39791 4.41002 4.42269 4.43287 4.44207 4.45523 4.45890 4.46534 4.46850 4.46941 4.47447 4.47921 4.48459 4.50176 4.52491 4.53569 4.53795 4.54474 4.57148 4.57685 4.58231 4.59326 4.61102 4.61901 4.64580 4.65360 4.66458 4.67085 4.69810 4.71517 4.72829 4.73854 4.75053 4.75966 4.76765 4.79287 4.81216 4.81770 4.85980 4.87043 4.89537 4.91988 4.93206 4.96892 4.97410 5.01039 5.02007 5.03468 5.07682 5.08705 5.09030 5.12226 5.13577 5.13857 5.15181 5.16961 5.20505 5.22079 5.23819 5.25816 5.27423 5.29350 5.34962 5.36487 5.38477 5.39083 5.40446 5.43201 5.45439 5.46126 5.54320 5.58061 5.58924 5.59396 5.60626 5.60955 5.62134 5.64492 5.65107 5.70093 5.70674 5.71440 5.75598 5.77331 5.78116 5.79711 5.82977 5.83794 5.85471 5.91364 5.92713 5.94081 5.95295 5.99032 5.99183 5.99780 6.00155 6.02857 6.06754 6.10208 6.13873 6.15892 6.24126 6.29855 6.33983 6.35220 6.36053 6.39989 6.42184 6.43802 6.59853 6.64710 6.69297 6.71364 6.81160 6.96893 6.97991 7.08566 7.09058 7.13136 7.13575 7.14626 7.14711 7.14875 7.15829 7.17980 7.18331 7.21189 7.22890 7.23876 7.24593 7.30369 7.31056 7.31914 7.32409 7.32492 7.32948 7.33684 7.34668 7.35058 7.36386 7.36540 7.37284 7.39234 7.39453 7.41003 7.43464 7.44105 7.45197 7.47844 7.49273 7.49643 7.50000 7.55028 7.55577 7.59691 7.62518 7.63594 7.64439 7.65492 7.66917 7.68280 7.73405 7.77059 7.85758 7.86697 7.92892 7.93848 7.94040 7.94462 7.94744 7.96626 7.97215 7.99591 8.00430 8.02271 8.04707 8.06037 8.07454 8.08851 8.12157 8.13298 8.20413 8.24008 8.28322 8.30268 8.30667 8.33071 8.33562 8.37069 8.39628 8.47651 8.49026 8.54579 8.58890 8.66650 8.72215 9.38410 9.38783 10.33414 10.33986 10.60658 10.61674 10.80462 10.82161 11.23755 11.24945 11.39455 11.39949 14.38335 14.40042 14.42647 14.43919 14.45344 14.47255 14.50674 14.50795 14.51245 14.59876 14.69415 14.71365 14.80886 14.86797 14.98210 15.00110 15.09150 15.14149 15.19095 15.20224 24.06259 24.09282 24.29880 24.42187 24.96447 24.96635 25.00017 25.01258 25.17348 25.20667 25.37915 25.39233 25.41685 25.43350 25.79315 25.81247 36.13499 36.14649 50.20593 50.24641 50.50754 50.53287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.747212 -0.661503 -0.582891 -0.689754 -0.911154 -0.945924 0.598037 0.730176 -0.624045 0.993420 0.856794 -0.223321 -0.421325 -0.425209 -0.110666 -0.541940 -0.890883 -0.257327 0.152279 1.026151 1.185380 -0.032493 0.109031 0.174835 0.124968 0.187552 0.131182 0.249477 0.122601 0.141719 0.142812 0.169678 0.134448 0.132743 0.246750 0.145426 0.155993 0.154194 -0.00000 -1.4054 0.7873 -1.3079 2.0750 -94.0522 -118.5426 -129.6876 1.8891 -7.9494 -2.5879 20.0420 -4.4485 -15.5935 1.8891 -7.9494 -2.5879 -102.1744 -12.6111 -7.5877 -66.4437 -49.6889 -8.1336 5.1862 -14.4510 7.4256 -21.3848 -10883.0381 -2177.4041 -583.3728 141.1130 -140.0761 243.5703 23.5663 4.7043 -20.9570 -2140.8705 -2097.0062 -506.1283 -7.6104 -5.4816 35.2741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-07T00:00:00.000 0 Single Point phenmedipham CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1848089 RMSD=3.753e-09 Dipole=0.5455002,-0.3507531,-0.4958659 Quadrupole=14.7742697,-3.3227631,-11.4515066,0.6113514,6.4564429,1.4159399 PG=C01 [X(C16H16N2O4)] 0 -0.293140564 -1.5269375336 -0.6347583947 0 -0.7222556565 -0.2411503508 1.2101309436 0 5.4174799727 1.8213188923 0.0667650752 0 3.2593754711 1.8179345166 -0.6420146667 0 -2.2663460519 -0.5314417921 -0.4843366863 0 4.2756496518 -0.0742787886 0.2132455199 0 -3.3881590503 0.2085682422 -0.0546006594 0 -5.6689240196 0.9049967792 -0.5629419578 0 -4.51010125 0.2061924458 -0.8953867971 0 3.2634745961 -1.0500908257 0.1488463754 0 1.015193784 -1.7860546666 -0.2246888462 0 -3.4245975809 0.9233081356 1.1468748453 0 -5.6985012736 1.6145700391 0.6428387266 0 1.9442905011 -0.7542129486 -0.2060402169 0 -4.5860668637 1.6180866566 1.4783879185 0 -6.8535342527 0.9204278385 -1.4987837844 0 3.6176165288 -2.3697385994 0.4686138966 0 1.3437091831 -3.0966038001 0.0893746097 0 2.6635631946 -3.3785015358 0.4368557558 0 -1.070466049 -0.7008600402 0.1532247126 0 4.2113186406 1.2405295373 -0.1691718505 0 5.5037927347 3.2139028705 -0.2827907166 0 -4.4763008144 -0.3533339065 -1.8265554964 0 -2.566786699 0.9296439309 1.8010589067 0 -6.5924528993 2.1607853476 0.9242426459 0 1.6483349485 0.2528249565 -0.4525857167 0 -4.6165697922 2.1692871805 2.4117591557 0 -2.3454023319 -1.0034430379 -1.372761233 0 4.6420209901 -2.6025424151 0.740361124 0 0.5819616204 -3.8646456149 0.0596777461 0 -7.7952443622 0.9354997363 -0.9446993936 0 -6.833537031 1.8119315323 -2.1347920064 0 -6.8601566811 0.0470525843 -2.1550664835 0 2.9505653442 -4.3932506992 0.6860742456 0 5.17276728 -0.3719295709 0.5661103028 0 6.5188687772 3.5118413147 -0.0287897297 0 4.778680635 3.7972733888 0.2869374961 0 5.3183577786 3.3536944626 -1.3490465022