Gaussian 16 GINC-BELVIS7 ALCAMI Optimization ferimzone_E CONF8 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7463,.7497,-1.0383;.1404,-.0076,-.3877;1.933,1.0247,-1.4399;2.2134,-.7464,.1219;-2.5227,-.2303,.3309;-2.3331,.0806,1.6841;-1.9803,.6538,-.7376;-3.2416,-1.369,-.0241;-2.8669,-.7776,2.6416;-1.5722,1.3051,2.1056;-3.7648,-2.2123,.9419;-3.5735,-1.9138,2.2818;-2.9572,1.4945,-1.4958;3.2491,1.0978,-1.5801;3.5264,-.6706,-.0216;1.485,.1083,-.5957;4.1055,.2586,-.8783;3.7797,2.1276,-2.5294;4.3652,-1.6192,.7772;-3.386,-1.5982,-1.0731;-2.729,-.5457,3.6909;-.4937,1.152,2.0322;-1.8102,2.1681,1.4842;-1.795,1.5666,3.1391;-4.3187,-3.0946,.6501;-3.9786,-2.5617,3.048;-3.7059,.8763,-1.9967;-3.5051,2.1565,-.8208;-2.4444,2.0968,-2.2427;5.1789,.325,-.9936;-.1493,-.7275,.2644;2.9661,2.7214,-2.9376;4.4856,2.7925,-2.0301;4.3133,1.6548,-3.3554;4.9994,-2.2213,.1255;5.0252,-1.0769,1.4559;3.7365,-2.285,1.3631; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484593/Gau-3082762.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484593/" 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 ferimzone_E CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3353 1.2737 1.3655 1.0137 1.3256 1.3241 1.323 1.3327 1.4014 1.4892 1.3926 1.3922 1.5019 1.4954 1.385 1.0834 1.3856 1.0834 1.0918 1.0898 1.0891 1.386 1.0818 1.0821 1.0925 1.0927 1.0879 1.3893 1.4977 1.3902 1.4971 1.0817 1.0868 1.0907 1.0911 1.0907 1.091 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 119.053 122.1114 121.7675 116.0815 116.1999 116.5725 120.7861 119.8321 119.3762 118.3878 121.3628 120.2494 124.5413 118.0949 117.3606 121.0027 119.2506 119.7456 121.4963 119.0395 119.4634 111.5444 112.0255 111.0041 106.762 107.4284 107.8364 119.4065 120.1227 120.4708 119.8714 119.8695 120.2582 111.2256 110.7945 110.5718 106.4042 108.7557 108.9653 121.6866 117.1721 121.1413 121.2304 117.5055 121.2636 119.2735 113.6909 127.0312 117.2787 121.385 121.3362 110.3999 110.993 110.8019 108.8654 108.5715 107.1089 110.9004 110.8466 110.5848 107.118 108.6774 108.6055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -175.5238 6.8555 1.7037 -178.9683 1.9593 -178.7508 179.7072 -1.003 -0.0216 -179.9698 178.9989 -0.1865 0.1036 179.8666 -179.0784 0.1456 179.7085 -0.41 0.5711 -179.5474 72.7297 -106.6028 -108.129 72.5385 -0.6384 179.748 -179.788 0.5984 -0.142 -179.8212 179.9752 0.2959 -78.8607 40.7554 161.3696 101.0186 -139.3653 -18.7511 121.349 -120.5149 0.4055 -59.2742 58.8618 179.7822 0.2577 -179.8356 179.8694 -0.224 -0.2348 -179.8935 179.4431 -0.2156 0.1782 179.8356 -179.7281 -0.0708 0.2414 -179.762 -179.8124 0.1841 3.1671 123.9785 -117.1495 -176.7814 -55.9701 62.9019 -0.2838 179.7197 179.9622 -0.0343 122.5287 -118.6188 1.892 -57.7084 61.1441 -178.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1357.7370231723 37 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= 526 RedAO= T EigKep= 1.34D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.99D-07 NBFU= 525 Berny optimization. local minimum Step number 35 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00046 0.00069 0.00378 0.00578 0.01052 0.01408 0.01625 0.01815 0.01891 0.01999 0.02114 0.02170 0.02217 0.02230 0.02236 0.02250 0.02272 0.02275 0.02281 0.02290 0.02342 0.02561 0.02765 0.04642 0.06616 0.06819 0.07102 0.07172 0.07222 0.07290 0.07437 0.07509 0.07606 0.14748 0.15337 0.15908 0.15970 0.15990 0.15995 0.15999 0.16000 0.16001 0.16003 0.16010 0.16011 0.16016 0.16039 0.16059 0.16146 0.16213 0.16438 0.20853 0.22003 0.22089 0.22523 0.23034 0.23727 0.24495 0.24887 0.24977 0.25048 0.25235 0.26615 0.27410 0.28436 0.32241 0.32368 0.32734 0.32986 0.33367 0.34397 0.34516 0.34557 0.34594 0.34639 0.34734 0.34779 0.34828 0.34957 0.35036 0.35139 0.35158 0.35586 0.35599 0.35753 0.35785 0.35844 0.36196 0.41670 0.42950 0.44189 0.44536 0.45375 0.46715 0.47584 0.47671 0.49528 0.49939 0.54824 0.56496 0.57417 0.59593 0.64302 0.80738 -6.97066911e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.56288 2.42669 2.60325 1.91992 2.52827 2.52116 2.52072 2.54219 2.66319 2.82973 2.64351 2.64258 2.85292 2.83976 2.63176 2.05019 2.63327 2.05061 2.06703 2.06683 2.06225 2.63171 2.04840 2.04892 2.07031 2.07096 2.06036 2.63809 2.84135 2.64160 2.84202 2.04522 2.06587 2.06228 2.06597 2.06209 2.06596 2.06599 2.06141 2.14283 2.11567 2.01711 2.02527 2.03224 2.10511 2.09400 2.08407 2.06563 2.10878 2.10877 2.16954 2.05892 2.05473 2.10953 2.07986 2.09376 2.11940 2.07749 2.08629 1.94100 1.94100 1.93868 1.86427 1.88808 1.88800 2.08454 2.09622 2.10242 2.09324 2.09183 2.09812 1.93156 1.92889 1.92493 1.86157 1.90666 1.90903 2.12373 2.02906 2.13039 2.11513 2.03635 2.13171 2.08736 1.97739 2.21835 2.05164 2.11682 2.11473 1.91622 1.95402 1.91563 1.90420 1.86796 1.90374 1.95162 1.91854 1.91813 1.90185 1.90157 1.87021 -3.13785 0.14161 0.01814 -3.12182 0.09366 -3.06045 3.10459 -0.04952 -0.00466 3.13795 3.13253 0.00536 -0.00231 3.14116 -3.12982 -0.00188 -3.14145 0.00474 0.00510 -3.13189 1.29501 -1.84821 -1.85151 1.28845 -0.00908 3.14140 3.13741 0.00471 0.00144 -3.13775 3.13843 -0.00075 -1.13795 0.93746 3.04129 2.00836 -2.19942 -0.09559 2.10970 -2.11525 -0.00217 -1.03037 1.02787 3.14095 0.00636 -3.13433 3.13899 -0.00171 -0.00414 3.13940 3.13504 -0.00461 0.00023 3.13987 3.14092 -0.00262 0.00099 -3.13951 3.14150 0.00100 1.01912 3.13687 -1.02956 -2.12145 -0.00370 2.11305 0.00269 -3.13999 -3.14089 -0.00038 -3.13963 -1.02487 1.02942 0.00386 2.11862 -2.11027 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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2.21837 2.05164 2.11682 2.11473 1.91619 1.95406 1.91562 1.90419 1.86793 1.90377 1.95166 1.91850 1.91814 1.90185 1.90164 1.87013 -3.13792 0.14170 0.01807 -3.12176 0.09383 -3.06030 3.10461 -0.04952 -0.00468 3.13800 3.13242 0.00526 -0.00234 3.14107 -3.12968 -0.00176 -3.14145 0.00480 0.00513 -3.13181 1.29498 -1.84837 -1.85157 1.28827 -0.00910 3.14140 3.13741 0.00473 0.00143 -3.13776 3.13836 -0.00083 -1.13766 0.93775 3.04155 2.00871 -2.19907 -0.09526 2.10935 -2.11560 -0.00249 -1.03060 1.02763 3.14075 0.00636 -3.13434 3.13898 -0.00172 -0.00415 3.13940 3.13503 -0.00461 0.00024 3.13988 3.14094 -0.00262 0.00109 -3.13947 3.14154 0.00098 1.01888 3.13662 -1.02975 -2.12163 -0.00389 2.11293 0.00262 -3.14001 -3.14089 -0.00034 -3.13951 -1.02475 1.02943 0.00392 2.11868 -2.11033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000619 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.263280e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2842 1.3776 1.016 1.3379 1.3341 1.3339 1.3453 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0938 1.0937 1.0913 1.3926 1.084 1.0842 1.0956 1.0959 1.0903 1.396 1.5036 1.3979 1.5039 1.0823 1.0932 1.0913 1.0933 1.0912 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1102 122.7754 121.2188 115.5716 116.0392 116.4387 120.614 119.9771 119.4083 118.3518 120.824 120.8238 124.3056 117.9672 117.7272 120.8671 119.1671 119.9638 121.4326 119.0315 119.5357 111.2112 111.2113 111.0782 106.8146 108.1793 108.1742 119.4355 120.1047 120.4597 119.9339 119.8528 120.2132 110.6703 110.5172 110.2905 106.6602 109.2438 109.3793 121.681 116.2568 122.0621 121.1878 116.6743 122.1378 119.5972 113.2961 127.1022 117.5503 121.2848 121.1648 109.7914 111.9572 109.7572 109.1029 107.026 109.0763 111.8195 109.9241 109.9005 108.9679 108.952 107.155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 -179.7857 8.1134 1.0395 -178.867 5.3663 -175.3509 177.8798 -2.8374 -0.267 179.7916 179.4809 0.3069 -0.1326 179.9751 -179.3256 -0.1075 -179.9921 0.2715 0.2921 -179.4444 74.1989 -105.8945 -106.0837 73.823 -0.5204 179.9892 179.7603 0.27 0.0826 -179.7796 179.8191 -0.0432 -65.1998 53.7124 174.2531 115.0703 -126.0175 -5.4768 120.8771 -121.1949 -0.1243 -59.0356 58.8924 179.963 0.3647 -179.5841 179.8509 -0.0978 -0.2372 179.8743 179.6243 -0.2641 0.013 179.9011 179.9616 -0.1504 0.057 -179.8807 179.995 0.0573 58.3911 179.7293 -58.9897 -121.55 -0.2118 121.0691 0.154 -179.9083 -179.9596 -0.0219 -179.8878 -58.7208 58.9815 0.221 121.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318286193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 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5.603068 8.219352 7.328324 6.084904 8.335071 9.481509 7.775259 4.942414 0.000000 2.909563 2.647347 4.186226 3.930409 2.893677 2.161154 2.983342 4.203570 3.224052 1.093827 4.835802 4.438291 4.093060 5.225356 5.021701 3.441140 5.624661 6.308865 5.946578 4.964725 3.431869 0.000000 3.317401 3.721659 5.269136 5.491789 2.819155 2.161075 2.834391 4.148536 3.285783 1.093722 4.831749 4.482412 3.338267 6.439632 6.619821 4.750435 7.080498 7.310355 7.644188 4.884521 3.535032 1.756368 0.000000 4.390472 4.264374 5.955958 5.492046 3.441050 2.157583 4.021828 4.587443 2.627195 1.091297 4.824753 4.018265 4.866543 6.975806 6.582941 5.163305 7.295688 8.044078 7.306163 5.543172 2.361596 1.769810 1.769668 0.000000 5.522025 5.493569 7.742795 6.839924 3.408392 3.901644 4.652122 2.151482 3.397675 5.411323 1.083965 2.155209 5.293736 8.877465 8.104703 6.682277 9.086989 10.105666 8.616103 2.478229 4.291067 5.899577 5.895596 5.889128 0.000000 6.194162 5.927248 8.251575 7.019271 3.879011 3.411830 5.376254 3.391195 2.149755 4.678654 2.152835 1.084241 6.215926 9.329074 8.262014 7.066893 9.382454 10.657110 8.583888 4.290775 2.468113 5.314275 5.381405 4.685621 2.487749 0.000000 3.120705 4.278501 5.726216 6.504093 2.845649 4.018663 2.149592 3.052604 5.016274 4.633296 4.300293 5.140560 1.095558 7.036088 7.679270 5.457477 7.958788 7.680543 8.893733 2.697451 5.962760 4.958049 4.212542 5.611946 4.857756 6.146015 0.000000 3.121087 4.287663 5.693229 6.543486 2.842408 3.467613 2.147938 3.661950 4.605861 3.585775 4.764254 5.156309 1.095906 7.009001 7.711238 5.464809 7.961879 7.623228 8.948318 3.808226 5.334985 4.046286 2.855810 4.469777 5.569413 6.162239 1.757750 0.000000 2.485558 3.840869 4.664404 6.000374 3.486736 4.431320 2.140867 4.220334 5.708618 4.495818 5.555562 6.184790 1.090296 5.925463 7.020974 4.756152 7.033635 6.343012 8.388519 4.019642 6.525819 4.540725 3.895070 5.524585 6.275242 7.251973 1.782237 1.784016 0.000000 5.999929 5.114939 3.367065 3.359923 7.865069 8.061644 7.233626 8.591723 8.944762 7.676901 9.421962 9.583152 8.324675 2.165501 2.165930 3.739055 1.082285 2.778245 2.779781 8.686856 9.314398 6.614532 8.087581 8.252633 10.103648 10.373934 9.002589 9.004629 8.027352 0.000000 2.073612 1.015976 3.230531 2.370321 2.408454 2.732595 2.505740 3.124907 3.604559 3.135354 3.918656 4.117152 4.000570 4.300256 3.701421 2.034251 4.533156 5.625776 4.633207 3.555964 4.300159 2.594157 3.768920 3.964738 4.753349 5.046448 4.505095 4.566563 4.431306 5.593567 0.000000 5.018127 4.928979 2.698751 4.709087 7.382809 7.715077 6.234235 8.383116 8.960320 7.025010 9.537689 9.794890 6.780902 2.137513 4.408108 3.955123 3.250917 1.093209 5.725115 8.390932 9.408422 6.083322 6.937995 7.752237 10.354945 10.778031 7.609428 7.331777 6.119819 3.539662 5.848004 0.000000 6.036469 5.659352 3.340738 4.780782 8.336736 8.710067 7.314570 9.180153 9.844299 8.174816 10.259050 10.561205 8.029193 2.163049 4.046695 4.426972 2.658195 1.091310 5.103874 9.130926 10.304735 7.164868 8.265285 8.882063 10.986372 11.489321 8.751698 8.702031 7.433439 2.447914 6.458486 1.779589 0.000000 4.994140 4.935078 2.702328 4.707680 7.407404 8.015886 6.222898 8.168917 9.235944 7.639070 9.368399 9.851056 6.738991 2.137122 4.405911 3.955415 3.247889 1.093263 5.722084 7.970072 9.842834 6.749569 7.600657 8.499504 10.047959 10.843861 7.367246 7.501706 6.045111 3.535444 5.841512 1.757906 1.779339 0.000000 6.819274 5.601778 4.789725 3.339712 8.051030 8.043365 7.865572 8.594828 8.577677 7.856052 9.093937 9.083772 9.203147 4.045105 2.161598 4.437086 2.658614 5.101593 1.091213 8.836138 8.819298 6.858310 8.550359 8.243165 9.685019 9.670963 9.796121 9.842722 9.181145 2.447330 5.646270 5.796770 4.894450 5.794021 0.000000 6.166494 4.849386 4.721406 2.707786 6.972700 6.737137 7.039767 7.557712 7.120061 6.551067 7.897873 7.688798 8.471296 4.409667 2.139539 3.974102 3.254188 5.725777 1.093261 7.983880 7.244109 5.621049 7.368432 6.800885 8.550073 8.205520 9.088380 8.984235 8.627062 3.540714 4.663649 6.221829 5.799202 6.462277 1.778060 0.000000 6.146710 4.856599 4.722265 2.709191 7.000252 7.082013 7.029840 7.321237 7.467440 7.207569 7.695512 7.763940 8.437002 4.407909 2.139252 3.975145 3.251262 5.722888 1.093275 7.541464 7.803974 6.338003 7.996481 7.644307 8.178614 8.296134 8.885845 9.122862 8.572665 3.536275 4.657985 6.462494 5.796175 6.215139 1.777895 1.759420 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.317,1.4798,-.2065;.2327,.2406,-.1664;2.4195,1.0716,-.0222;1.9319,-1.2711,-.1924;-2.5298,.4017,-.2058;-2.7414,-.317,.9879;-1.5974,1.573,-.2356;-3.1985,.0261,-1.3757;-3.622,-1.403,.962;-2.0393,.0794,2.2642;-4.0686,-1.0613,-1.3836;-4.2796,-1.7776,-.2081;-2.2026,2.9467,-.3063;3.7255,.7842,.019;3.2359,-1.5484,-.1465;1.5935,.0293,-.1285;4.1889,-.5313,-.0403;4.6611,1.9556,.1339;3.6202,-3.0007,-.2169;-3.026,.5887,-2.2872;-3.7958,-1.9619,1.8757;-.9573,-.0571,2.1796;-2.2078,1.1346,2.4973;-2.3926,-.5161,3.1077;-4.5752,-1.3457,-2.2987;-4.9555,-2.6253,-.1995;-2.8224,3.0505,-1.2037;-2.8609,3.121,.5523;-1.419,3.7047,-.3212;5.2469,-.7567,-.0046;-.3374,-.5924,-.2819;4.4305,2.5262,1.0374;5.7058,1.6418,.1665;4.5165,2.6287,-.7154;4.7019,-3.1367,-.1711;3.1578,-3.5489,.6082;3.2462,-3.44,-1.1456; 0.6730797 0.2012428 0.1736448 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= 544 544 544 544 544 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -9.72478843e-02 -5.31389920e-01 1.68003207e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001137352 0.008894350 -0.009530768 -0.000145003 -0.006209167 0.006248915 -0.006330115 0.007429246 -0.005962281 -0.004258682 -0.008573384 0.007659086 0.000876057 0.000516338 -0.001453961 0.001635740 0.002168373 0.001464456 -0.009452048 0.000261440 0.001240235 -0.001128338 -0.001745552 -0.005436322 0.000366738 0.000784602 0.005120295 0.001403882 0.003292850 0.001970163 -0.002619291 -0.004324891 -0.001525035 -0.001932817 -0.003116243 0.003894220 -0.002114301 0.002515097 -0.002905016 0.006919098 0.002972643 -0.002846806 0.007501781 -0.002134877 0.001710542 -0.001346732 -0.000092851 -0.000069760 0.004954719 0.000266148 -0.000749149 0.000963303 0.002960055 -0.002771615 0.001982442 -0.003038377 0.002391179 -0.000032240 0.000034475 -0.001216788 0.000145637 0.000428533 0.001297516 0.001958010 -0.000693141 -0.001039058 -0.000414837 0.001069457 -0.001679583 -0.000438534 0.000093967 0.001877631 -0.000722371 -0.001353621 -0.000437998 -0.000589015 -0.000998052 0.001109664 -0.001289449 -0.001763027 -0.000572696 -0.001035819 0.001087230 0.001866983 0.001400680 0.000769292 -0.001030944 0.001030088 -0.000021751 -0.000077450 -0.000578363 -0.001577598 0.001688127 -0.001760953 0.000671538 -0.000326709 0.001590120 0.001090224 0.001349270 0.001153942 -0.001402521 -0.001542386 0.001376621 -0.000959724 -0.001651311 0.001330550 0.001492076 0.001173744 -0.001537850 -0.000793155 0.000763610 0.009530768 0.003077113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.682927005488 -801.682927438748 -0.000000433260 -801.682927441402 -0.000000002654 -801.682927443320 -0.000000001918 -801.682927443679 -0.000000000359 -801.682927443775 -0.000000000096 -801.682927443735 0.000000000040 -801.682927443735 0.000000000000 -801.682927444 8 7.981332411048e+02 -4.562445756276e+03 1.612864071155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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) PT159042S 2024-09-11T05:57:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.115476 -0.259091 -0.093671 0.053777 0.633292 -0.216061 -0.368026 -0.036131 -0.243609 -0.642951 -0.181041 -0.039206 -0.470531 0.539200 0.342884 -0.478809 -0.506269 -0.516060 -0.477501 0.123364 0.118019 0.178286 0.160839 0.143222 0.127008 0.126009 0.152436 0.151213 0.165464 0.117398 0.331585 0.163231 0.152895 0.157809 0.157375 0.159638 0.158536 -0.00000 -14.36390 -14.34411 -14.30376 -14.29877 -10.27107 -10.22646 -10.22510 -10.21463 -10.19607 -10.19157 -10.18624 -10.18390 -10.18259 -10.18182 -10.17087 -10.17076 -10.16959 -10.16912 -10.16733 -1.03243 -0.97710 -0.89304 -0.87885 -0.85495 -0.79228 -0.78293 -0.76169 -0.74420 -0.72452 -0.70424 -0.69571 -0.63708 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53170 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40454 -0.39892 -0.39326 -0.39250 -0.37735 -0.36987 -0.36513 -0.35733 -0.35345 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02209 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02037 0.02074 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06304 0.06495 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15024 0.15233 0.15611 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20075 0.20373 0.20947 0.21417 0.21629 0.21776 0.22275 0.22336 0.22835 0.23113 0.23276 0.23722 0.23805 0.24275 0.24629 0.25193 0.25553 0.26027 0.26060 0.26411 0.26814 0.27049 0.27158 0.27558 0.27864 0.28293 0.28575 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32343 0.32447 0.32888 0.33249 0.33963 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37837 0.39116 0.39340 0.39866 0.40851 0.41300 0.41767 0.42673 0.42917 0.43978 0.44374 0.44717 0.45777 0.46664 0.47673 0.47904 0.48468 0.49006 0.49719 0.50397 0.51644 0.51844 0.53447 0.54515 0.54875 0.55516 0.56244 0.56546 0.57405 0.57957 0.58553 0.59204 0.59546 0.59826 0.60282 0.60707 0.61212 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65868 0.66716 0.67322 0.67542 0.68182 0.69034 0.69808 0.70217 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74688 0.75189 0.75806 0.76782 0.78139 0.78551 0.79691 0.81050 0.82050 0.82988 0.83227 0.83959 0.84264 0.84639 0.85900 0.86616 0.88284 0.89460 0.90122 0.90706 0.91970 0.92349 0.94141 0.94497 0.94596 0.95902 0.96595 0.97283 0.97740 0.98525 0.98986 0.99816 1.00085 1.01379 1.01615 1.01959 1.03028 1.03653 1.04448 1.05000 1.06041 1.07692 1.08413 1.10105 1.10956 1.11332 1.12629 1.15502 1.16042 1.19411 1.21554 1.22873 1.24305 1.24587 1.25591 1.27850 1.31361 1.31834 1.34054 1.34844 1.36319 1.37250 1.37666 1.37926 1.40848 1.41434 1.42789 1.43765 1.45230 1.45598 1.45796 1.47679 1.48203 1.49440 1.49747 1.50291 1.50843 1.51688 1.52194 1.54473 1.55113 1.55619 1.55906 1.56254 1.56634 1.56935 1.58068 1.58499 1.59357 1.60570 1.61395 1.61697 1.62504 1.62616 1.64493 1.65059 1.66593 1.67323 1.68629 1.69305 1.69870 1.71226 1.72796 1.74302 1.75081 1.75345 1.76920 1.77556 1.77902 1.79421 1.80410 1.81120 1.82170 1.82730 1.82793 1.83728 1.85113 1.85700 1.88072 1.89292 1.90172 1.92300 1.92386 1.93649 1.94451 1.95233 1.95484 1.96233 1.98023 2.00330 2.01136 2.01970 2.03685 2.04338 2.05280 2.05796 2.06665 2.08000 2.10039 2.13409 2.14357 2.16160 2.17506 2.18365 2.20348 2.20642 2.22451 2.22805 2.23535 2.24787 2.25852 2.30789 2.31214 2.34021 2.35683 2.36078 2.37451 2.39082 2.40131 2.40609 2.41320 2.42519 2.45012 2.45584 2.46096 2.46961 2.47706 2.48891 2.50908 2.51372 2.52392 2.53169 2.53535 2.53612 2.54853 2.55754 2.57047 2.57637 2.58681 2.60652 2.61268 2.63186 2.63740 2.64111 2.65694 2.67194 2.67743 2.68382 2.69572 2.70089 2.71009 2.71229 2.72855 2.73253 2.74410 2.75210 2.76286 2.77167 2.78257 2.80101 2.80268 2.81890 2.82559 2.83621 2.86099 2.87241 2.88166 2.90213 2.92049 2.92597 2.93652 2.94998 2.95085 2.96184 2.96895 2.98910 3.00792 3.01963 3.02486 3.03160 3.04778 3.08692 3.11320 3.13723 3.17715 3.20125 3.20781 3.25223 3.27557 3.29720 3.35292 3.37560 3.39077 3.41664 3.45113 3.49859 3.54076 3.54493 3.57677 3.63192 3.68579 3.70301 3.77183 3.78805 3.79270 3.79642 3.80139 3.82286 3.83487 3.86402 3.86947 3.90286 3.91242 3.95004 3.97290 3.98471 4.02924 4.03771 4.04570 4.11267 4.16906 4.22442 4.24657 4.27439 4.34149 4.37462 4.44443 4.54994 4.60533 4.82204 4.84721 5.11473 5.32664 5.53182 23.61023 23.76567 23.90316 23.90670 23.91670 23.92050 23.96267 23.97202 23.98752 24.00390 24.02836 24.08285 24.09430 24.10609 24.18378 35.57838 35.61242 35.70512 35.73472 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127213 -0.238559 -0.104231 0.024779 0.645667 -0.100692 -0.341339 -0.101350 -0.306367 -0.644014 -0.196612 -0.036877 -0.496775 0.526823 0.384693 -0.462475 -0.613380 -0.433909 -0.431085 0.124604 0.118797 0.172173 0.160786 0.139913 0.128517 0.127434 0.153452 0.152191 0.165851 0.115820 0.322988 0.161369 0.135618 0.161748 0.138595 0.158713 0.159924 -0.00000 -1.58964847e-01 -5.25402094e-01 1.05272742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4040 -1.3354 0.2676 1.4207 -96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660 9.5931 -5.8352 -3.7580 -1.1041 1.2604 -0.7660 78.8815 -3.2495 -0.6849 -1.6321 -21.1421 -7.8153 -16.6186 -0.2446 1.9040 3.2944 -6292.5919 -1758.6915 -630.2563 98.9306 49.4499 -21.8874 -4.3932 10.6470 -6.1799 -1265.6876 -1177.9415 -395.6175 6.8532 -7.4242 13.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -801.6829274 6.593E-9 5.815E-6 6.6362496,-3.8313292,-2.8049204,1.8853423,-1.8945452,0.4327159 C01 [X(C15H18N4)] 0.0225663 -0.3020936 0.4697124 0.000003721 -0.000003467 -0.000002696 -0.000021899 0.000004840 -0.000001140 0.000001688 0.000001045 -0.000002247 -0.000014967 0.000002765 -0.000006254 0.000005666 0.000009324 0.000002655 0.000001226 -0.000000078 -0.000002925 0.000002293 -0.000000210 0.000003563 -0.000007093 -0.000009521 0.000002519 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0.000003904 -0.000005196 -0.000002397 0.000005815 -0.000004358 0.000000191 0.000007400 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7578,.8218,-1.0309;.1478,.0884,-.337;1.9748,1.0615,-1.4362;2.2171,-.7165,.156;-2.5181,-.2177,.3401;-2.3709,.128,1.6984;-2.0003,.6847,-.7369;-3.1582,-1.4106,-.0121;-2.872,-.7495,2.6651;-1.6945,1.4166,2.0998;-3.6469,-2.2747,.9647;-3.5018,-1.9404,2.3088;-3.0029,1.4794,-1.5252;3.3025,1.0794,-1.5997;3.5403,-.6886,-.0105;1.5035,.1631,-.5698;4.1395,.2104,-.8975;3.8386,2.0868,-2.5788;4.3434,-1.6694,.7988;-3.2644,-1.6637,-1.0617;-2.7678,-.4925,3.7142;-.6384,1.4145,1.8152;-2.1542,2.2761,1.6035;-1.7563,1.573,3.178;-4.1349,-3.1991,.6779;-3.8791,-2.603,3.0796;-3.7157,.8148,-2.0258;-3.5885,2.1254,-.8613;-2.497,2.0918,-2.272;5.213,.2317,-1.0334;-.147,-.639,.3081;3.5403,3.0936,-2.2746;4.9265,2.044,-2.6538;3.4051,1.9091,-3.5665;5.413,-1.5769,.6032;4.1621,-1.5094,1.865;4.0271,-2.69,.5674; Gaussian 16 GINC-BELVIS7 ALCAMI Optimization ferimzone_E CONF8 gas EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7578,.8218,-1.0309;.1478,.0884,-.337;1.9748,1.0615,-1.4362;2.2171,-.7165,.156;-2.5181,-.2177,.3401;-2.3709,.128,1.6984;-2.0003,.6847,-.7369;-3.1582,-1.4106,-.0121;-2.872,-.7495,2.6651;-1.6945,1.4166,2.0998;-3.6469,-2.2747,.9647;-3.5018,-1.9404,2.3088;-3.0029,1.4794,-1.5252;3.3025,1.0794,-1.5997;3.5403,-.6886,-.0105;1.5035,.1631,-.5698;4.1395,.2104,-.8975;3.8386,2.0868,-2.5788;4.3434,-1.6694,.7988;-3.2644,-1.6637,-1.0617;-2.7678,-.4925,3.7142;-.6384,1.4145,1.8152;-2.1542,2.2761,1.6035;-1.7563,1.573,3.178;-4.1349,-3.1991,.6779;-3.8791,-2.603,3.0796;-3.7157,.8148,-2.0258;-3.5885,2.1254,-.8613;-2.497,2.0918,-2.272;5.213,.2317,-1.0334;-.147,-.639,.3081;3.5403,3.0936,-2.2746;4.9265,2.044,-2.6538;3.4051,1.9091,-3.5665;5.413,-1.5769,.6032;4.1621,-1.5094,1.865;4.0271,-2.69,.5674; Optimization ferimzone_E CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2842 1.3776 1.016 1.3379 1.3341 1.3339 1.3453 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0938 1.0937 1.0913 1.3926 1.084 1.0842 1.0956 1.0959 1.0903 1.396 1.5036 1.3979 1.5039 1.0823 1.0932 1.0913 1.0933 1.0912 1.0933 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1102 122.7754 121.2188 115.5716 116.0392 116.4387 120.614 119.9771 119.4083 118.3518 120.824 120.8238 124.3056 117.9672 117.7272 120.8671 119.1671 119.9638 121.4326 119.0315 119.5357 111.2112 111.2113 111.0782 106.8146 108.1793 108.1742 119.4355 120.1047 120.4597 119.9339 119.8528 120.2132 110.6703 110.5172 110.2905 106.6602 109.2438 109.3793 121.681 116.2568 122.0621 121.1878 116.6743 122.1378 119.5972 113.2961 127.1022 117.5503 121.2848 121.1648 109.7914 111.9572 109.7572 109.1029 107.026 109.0763 111.8195 109.9241 109.9005 108.9679 108.952 107.155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -179.7857 8.1134 1.0395 -178.867 5.3663 -175.3509 177.8798 -2.8374 -0.267 179.7916 179.4809 0.3069 -0.1326 179.9751 -179.3256 -0.1075 -179.9921 0.2715 0.2921 -179.4444 74.1989 -105.8945 -106.0837 73.823 -0.5204 179.9892 179.7603 0.27 0.0826 -179.7796 179.8191 -0.0432 -65.1998 53.7124 174.2531 115.0703 -126.0175 -5.4768 120.8771 -121.1949 -0.1243 -59.0356 58.8924 179.963 0.3647 -179.5841 179.8509 -0.0978 -0.2372 179.8743 179.6243 -0.2641 0.013 179.9011 179.9616 -0.1504 0.057 -179.8807 179.995 0.0573 58.3911 179.7293 -58.9897 -121.55 -0.2118 121.0691 0.154 -179.9083 -179.9596 -0.0219 -179.8878 -58.7208 58.9815 0.221 121.388 -120.9097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00040 0.00081 0.00243 0.00425 0.00609 0.00917 0.01280 0.01559 0.01638 0.01730 0.01744 0.01826 0.02075 0.02117 0.02134 0.02323 0.02449 0.02542 0.02597 0.02607 0.02724 0.02744 0.02870 0.05152 0.05470 0.05476 0.05494 0.05629 0.05702 0.05718 0.05726 0.05898 0.07198 0.11068 0.11394 0.11807 0.12144 0.12196 0.12257 0.12283 0.12286 0.12446 0.12546 0.13467 0.14097 0.14193 0.14542 0.14644 0.14660 0.14874 0.15126 0.17212 0.17588 0.18707 0.19212 0.19327 0.19505 0.19812 0.20391 0.20701 0.21649 0.22042 0.22160 0.23640 0.24732 0.28658 0.29936 0.30291 0.30754 0.31361 0.31740 0.32531 0.32906 0.33069 0.33285 0.33306 0.33511 0.33636 0.33783 0.34187 0.34290 0.34379 0.34427 0.34484 0.35284 0.35432 0.35518 0.35695 0.35898 0.36190 0.37961 0.41096 0.42891 0.44326 0.45273 0.46094 0.46206 0.46452 0.47311 0.50126 0.50802 0.54222 0.58497 0.74146 Angle between quadratic step and forces= 76.72 degrees. 1 2 0.00028416 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.56288 2.42669 2.60325 1.91992 2.52827 2.52116 2.52072 2.54219 2.66319 2.82973 2.64351 2.64258 2.85292 2.83976 2.63176 2.05019 2.63327 2.05061 2.06703 2.06683 2.06225 2.63171 2.04840 2.04892 2.07031 2.07096 2.06036 2.63809 2.84135 2.64160 2.84202 2.04522 2.06587 2.06228 2.06597 2.06209 2.06596 2.06599 2.06141 2.14283 2.11567 2.01711 2.02527 2.03224 2.10511 2.09400 2.08407 2.06563 2.10878 2.10877 2.16954 2.05892 2.05473 2.10953 2.07986 2.09376 2.11940 2.07749 2.08629 1.94100 1.94100 1.93868 1.86427 1.88808 1.88800 2.08454 2.09622 2.10242 2.09324 2.09183 2.09812 1.93156 1.92889 1.92493 1.86157 1.90666 1.90903 2.12373 2.02906 2.13039 2.11513 2.03635 2.13171 2.08736 1.97739 2.21835 2.05164 2.11682 2.11473 1.91622 1.95402 1.91563 1.90420 1.86796 1.90374 1.95162 1.91854 1.91813 1.90185 1.90157 1.87021 -3.13785 0.14161 0.01814 -3.12182 0.09366 -3.06045 3.10459 -0.04952 -0.00466 3.13795 3.13253 0.00536 -0.00231 3.14116 -3.12982 -0.00188 -3.14145 0.00474 0.00510 -3.13189 1.29501 -1.84821 -1.85151 1.28845 -0.00908 3.14140 3.13741 0.00471 0.00144 -3.13775 3.13843 -0.00075 -1.13795 0.93746 3.04129 2.00836 -2.19942 -0.09559 2.10970 -2.11525 -0.00217 -1.03037 1.02787 3.14095 0.00636 -3.13433 3.13899 -0.00171 -0.00414 3.13940 3.13504 -0.00461 0.00023 3.13987 3.14092 -0.00262 0.00099 -3.13951 3.14150 0.00100 1.01912 3.13687 -1.02956 -2.12145 -0.00370 2.11305 0.00269 -3.13999 -3.14089 -0.00038 -3.13963 -1.02487 1.02942 0.00386 2.11862 -2.11027 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 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 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00000 -0.00005 0.00006 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00005 -0.00002 0.00005 0.00005 -0.00005 0.00002 0.00001 0.00006 -0.00010 0.00002 0.00008 -0.00004 0.00010 0.00013 0.00012 0.00008 0.00007 -0.00001 0.00009 -0.00007 -0.00006 -0.00003 -0.00007 0.00009 0.00008 -0.00000 0.00008 0.00003 0.00011 -0.00005 -0.00019 -0.00008 -0.00022 -0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00010 -0.00010 0.00037 0.00038 0.00034 0.00046 0.00047 0.00043 -0.00076 -0.00075 -0.00068 -0.00063 -0.00062 -0.00056 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00005 -0.00011 -0.00033 -0.00040 -0.00029 -0.00024 -0.00031 -0.00019 -0.00003 0.00003 0.00001 0.00007 0.00041 0.00042 0.00029 0.00037 0.00038 0.00025 2.56286 2.42669 2.60330 1.91992 2.52826 2.52116 2.52075 2.54214 2.66318 2.82973 2.64354 2.64260 2.85292 2.83977 2.63174 2.05019 2.63325 2.05061 2.06703 2.06684 2.06226 2.63173 2.04840 2.04892 2.07032 2.07095 2.06036 2.63811 2.84133 2.64159 2.84200 2.04522 2.06589 2.06228 2.06596 2.06208 2.06599 2.06599 2.06142 2.14283 2.11569 2.01708 2.02526 2.03223 2.10514 2.09399 2.08405 2.06563 2.10877 2.10877 2.16955 2.05891 2.05472 2.10953 2.07985 2.09377 2.11940 2.07747 2.08631 1.94104 1.94096 1.93868 1.86428 1.88809 1.88798 2.08455 2.09624 2.10240 2.09324 2.09184 2.09810 1.93154 1.92892 1.92492 1.86158 1.90662 1.90907 2.12373 2.02903 2.13043 2.11512 2.03630 2.13176 2.08734 1.97740 2.21837 2.05164 2.11682 2.11473 1.91617 1.95406 1.91565 1.90416 1.86794 1.90380 1.95167 1.91849 1.91814 1.90186 1.90163 1.87011 -3.13783 0.14168 0.01811 -3.12172 0.09379 -3.06033 3.10467 -0.04945 -0.00467 3.13804 3.13246 0.00530 -0.00234 3.14109 -3.12973 -0.00180 -3.14146 0.00482 0.00513 -3.13178 1.29497 -1.84839 -1.85159 1.28824 -0.00910 3.14140 3.13742 0.00474 0.00142 -3.13777 3.13833 -0.00086 -1.13758 0.93784 3.04163 2.00881 -2.19895 -0.09516 2.10895 -2.11600 -0.00285 -1.03100 1.02725 3.14039 0.00636 -3.13434 3.13897 -0.00172 -0.00414 3.13940 3.13503 -0.00461 0.00024 3.13988 3.14094 -0.00261 0.00105 -3.13952 3.14146 0.00089 1.01879 3.13647 -1.02985 -2.12168 -0.00400 2.11286 0.00265 -3.13996 -3.14088 -0.00031 -3.13923 -1.02445 1.02971 0.00422 2.11900 -2.11002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001207 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.077981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2842 1.3776 1.016 1.3379 1.3341 1.3339 1.3453 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0938 1.0937 1.0913 1.3926 1.084 1.0842 1.0956 1.0959 1.0903 1.396 1.5036 1.3979 1.5039 1.0823 1.0932 1.0913 1.0933 1.0912 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1102 122.7754 121.2188 115.5716 116.0392 116.4387 120.614 119.9771 119.4083 118.3518 120.824 120.8238 124.3056 117.9672 117.7272 120.8671 119.1671 119.9638 121.4326 119.0315 119.5357 111.2112 111.2113 111.0782 106.8146 108.1793 108.1742 119.4355 120.1047 120.4597 119.9339 119.8528 120.2132 110.6703 110.5172 110.2905 106.6602 109.2438 109.3793 121.681 116.2568 122.0621 121.1878 116.6743 122.1378 119.5972 113.2961 127.1022 117.5503 121.2848 121.1648 109.7914 111.9572 109.7572 109.1029 107.026 109.0763 111.8195 109.9241 109.9005 108.9679 108.952 107.155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 -179.7857 8.1134 1.0395 -178.867 5.3663 -175.3509 177.8798 -2.8374 -0.267 179.7916 179.4809 0.3069 -0.1326 179.9751 -179.3256 -0.1075 -179.9921 0.2715 0.2921 -179.4444 74.1989 -105.8945 -106.0837 73.823 -0.5204 179.9892 179.7603 0.27 0.0826 -179.7796 179.8191 -0.0432 -65.1998 53.7124 174.2531 115.0703 -126.0175 -5.4768 120.8771 -121.1949 -0.1243 -59.0356 58.8924 179.963 0.3647 -179.5841 179.8509 -0.0978 -0.2372 179.8743 179.6243 -0.2641 0.013 179.9011 179.9616 -0.1504 0.057 -179.8807 179.995 0.0573 58.3911 179.7293 -58.9897 -121.55 -0.2118 121.0691 0.154 -179.9083 -179.9596 -0.0219 -179.8878 -58.7208 58.9815 0.221 121.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 545 A 526 A 526 828 545 68 68 1349.7972866247 37 37 37 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 -0.0317700519 0.000000 1.356216 0.000000 2.772858 2.343741 0.000000 3.553207 2.274491 2.398965 0.000000 2.461480 2.767506 4.997776 4.765024 0.000000 3.245393 3.238571 5.438974 4.913533 1.409298 0.000000 1.284151 2.264846 4.053677 4.532911 1.497429 2.525429 0.000000 3.432703 3.644434 5.872541 5.422563 1.398885 2.431683 2.501264 0.000000 4.538583 4.339743 6.602361 5.674131 2.411097 1.398395 3.793387 2.772403 0.000000 3.321483 3.331074 5.108122 4.861034 2.538839 1.509699 2.945456 3.820451 2.529468 0.000000 4.681595 4.655981 6.964036 6.121217 2.428049 2.817688 3.790030 1.392667 2.412034 4.327361 0.000000 5.129573 4.943236 7.282117 6.232093 2.794804 2.435086 4.292015 2.405256 1.393466 3.818314 1.392639 0.000000 2.391072 3.643233 4.995983 5.907374 2.567959 3.552063 1.502737 3.265840 4.747975 3.854365 4.550492 5.161678 0.000000 4.108072 3.539655 1.337903 2.736035 6.271002 6.631072 5.387053 7.103640 7.723857 6.226586 8.131488 8.408017 6.318543 0.000000 4.668665 3.495705 2.747078 1.333908 6.086831 6.207270 5.754310 6.737318 6.948373 6.024002 7.424513 7.519163 7.057502 2.389169 0.000000 2.399969 1.377582 1.334139 1.345268 4.140787 4.489650 3.546317 4.951632 5.517391 4.350277 5.901180 6.145213 4.790907 2.266505 2.277497 0.000000 4.937149 4.032781 2.387610 2.380031 6.785226 7.009408 6.160213 7.527831 7.923045 6.668940 8.382857 8.561330 7.281385 1.396018 1.397876 2.656773 0.000000 5.012309 4.758307 2.414664 4.238695 7.364690 7.790354 6.281039 8.232556 8.976328 7.276897 9.360119 9.694754 6.948762 1.503575 3.793144 3.631745 2.537338 0.000000 5.964578 4.688668 4.250095 2.417080 7.028421 7.008760 6.938495 7.549750 7.509416 6.904548 8.014983 7.993846 8.323708 3.793704 1.503932 3.646410 2.540186 5.076574 0.000000 3.530161 3.903629 5.917482 5.694553 2.147840 3.409846 2.686754 1.084915 3.857295 4.684912 2.150775 3.390165 3.187837 7.137197 6.954219 5.129564 7.639255 8.174441 7.832082 0.000000 5.318184 5.024958 7.171723 6.128696 3.394411 2.146119 4.667598 3.857514 1.085134 2.720872 3.392422 2.147112 5.603068 8.219352 7.328324 6.084904 8.335071 9.481509 7.775259 4.942414 0.000000 2.909563 2.647347 4.186226 3.930409 2.893677 2.161154 2.983342 4.203570 3.224052 1.093827 4.835802 4.438291 4.093060 5.225356 5.021701 3.441140 5.624661 6.308865 5.946578 4.964725 3.431869 0.000000 3.317401 3.721659 5.269136 5.491789 2.819155 2.161075 2.834391 4.148536 3.285783 1.093722 4.831749 4.482412 3.338267 6.439632 6.619821 4.750435 7.080498 7.310355 7.644188 4.884521 3.535032 1.756368 0.000000 4.390472 4.264374 5.955958 5.492046 3.441050 2.157583 4.021828 4.587443 2.627195 1.091297 4.824753 4.018265 4.866543 6.975806 6.582941 5.163305 7.295688 8.044078 7.306163 5.543172 2.361596 1.769810 1.769668 0.000000 5.522025 5.493569 7.742795 6.839924 3.408392 3.901644 4.652122 2.151482 3.397675 5.411323 1.083965 2.155209 5.293736 8.877465 8.104703 6.682277 9.086989 10.105666 8.616103 2.478229 4.291067 5.899577 5.895596 5.889128 0.000000 6.194162 5.927248 8.251575 7.019271 3.879011 3.411830 5.376254 3.391195 2.149755 4.678654 2.152835 1.084241 6.215926 9.329074 8.262014 7.066893 9.382454 10.657110 8.583888 4.290775 2.468113 5.314275 5.381405 4.685621 2.487749 0.000000 3.120705 4.278501 5.726216 6.504093 2.845649 4.018663 2.149592 3.052604 5.016274 4.633296 4.300293 5.140560 1.095558 7.036088 7.679270 5.457477 7.958788 7.680543 8.893733 2.697451 5.962760 4.958049 4.212542 5.611946 4.857756 6.146015 0.000000 3.121087 4.287663 5.693229 6.543486 2.842408 3.467613 2.147938 3.661950 4.605861 3.585775 4.764254 5.156309 1.095906 7.009001 7.711238 5.464809 7.961879 7.623228 8.948318 3.808226 5.334985 4.046286 2.855810 4.469777 5.569413 6.162239 1.757750 0.000000 2.485558 3.840869 4.664404 6.000374 3.486736 4.431320 2.140867 4.220334 5.708618 4.495818 5.555562 6.184790 1.090296 5.925463 7.020974 4.756152 7.033635 6.343012 8.388519 4.019642 6.525819 4.540725 3.895070 5.524585 6.275242 7.251973 1.782237 1.784016 0.000000 5.999929 5.114939 3.367065 3.359923 7.865069 8.061644 7.233626 8.591723 8.944762 7.676901 9.421962 9.583152 8.324675 2.165501 2.165930 3.739055 1.082285 2.778245 2.779781 8.686856 9.314398 6.614532 8.087581 8.252633 10.103648 10.373934 9.002589 9.004629 8.027352 0.000000 2.073612 1.015976 3.230531 2.370321 2.408454 2.732595 2.505740 3.124907 3.604559 3.135354 3.918656 4.117152 4.000570 4.300256 3.701421 2.034251 4.533156 5.625776 4.633207 3.555964 4.300159 2.594157 3.768920 3.964738 4.753349 5.046448 4.505095 4.566563 4.431306 5.593567 0.000000 5.018127 4.928979 2.698751 4.709087 7.382809 7.715077 6.234235 8.383116 8.960320 7.025010 9.537689 9.794890 6.780902 2.137513 4.408108 3.955123 3.250917 1.093209 5.725115 8.390932 9.408422 6.083322 6.937995 7.752237 10.354945 10.778031 7.609428 7.331777 6.119819 3.539662 5.848004 0.000000 6.036469 5.659352 3.340738 4.780782 8.336736 8.710067 7.314570 9.180153 9.844299 8.174816 10.259050 10.561205 8.029193 2.163049 4.046695 4.426972 2.658195 1.091310 5.103874 9.130926 10.304735 7.164868 8.265285 8.882063 10.986372 11.489321 8.751698 8.702031 7.433439 2.447914 6.458486 1.779589 0.000000 4.994140 4.935078 2.702328 4.707680 7.407404 8.015886 6.222898 8.168917 9.235944 7.639070 9.368399 9.851056 6.738991 2.137122 4.405911 3.955415 3.247889 1.093263 5.722084 7.970072 9.842834 6.749569 7.600657 8.499504 10.047959 10.843861 7.367246 7.501706 6.045111 3.535444 5.841512 1.757906 1.779339 0.000000 6.819274 5.601778 4.789725 3.339712 8.051030 8.043365 7.865572 8.594828 8.577677 7.856052 9.093937 9.083772 9.203147 4.045105 2.161598 4.437086 2.658614 5.101593 1.091213 8.836138 8.819298 6.858310 8.550359 8.243165 9.685019 9.670963 9.796121 9.842722 9.181145 2.447330 5.646270 5.796770 4.894450 5.794021 0.000000 6.166494 4.849386 4.721406 2.707786 6.972700 6.737137 7.039767 7.557712 7.120061 6.551067 7.897873 7.688798 8.471296 4.409667 2.139539 3.974102 3.254188 5.725777 1.093261 7.983880 7.244109 5.621049 7.368432 6.800885 8.550073 8.205520 9.088380 8.984235 8.627062 3.540714 4.663649 6.221829 5.799202 6.462277 1.778060 0.000000 6.146710 4.856599 4.722265 2.709191 7.000252 7.082013 7.029840 7.321237 7.467440 7.207569 7.695512 7.763940 8.437002 4.407909 2.139252 3.975145 3.251262 5.722888 1.093275 7.541464 7.803974 6.338003 7.996481 7.644307 8.178614 8.296134 8.885845 9.122862 8.572665 3.536275 4.657985 6.462494 5.796175 6.215139 1.777895 1.759420 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.317,1.4798,-.2065;.2327,.2406,-.1664;2.4195,1.0716,-.0222;1.9319,-1.2711,-.1924;-2.5298,.4017,-.2058;-2.7414,-.317,.9879;-1.5974,1.573,-.2356;-3.1985,.0261,-1.3757;-3.622,-1.403,.962;-2.0393,.0794,2.2642;-4.0686,-1.0613,-1.3836;-4.2796,-1.7776,-.2081;-2.2026,2.9467,-.3063;3.7255,.7842,.019;3.2359,-1.5484,-.1465;1.5935,.0293,-.1285;4.1889,-.5313,-.0403;4.6611,1.9556,.1339;3.6202,-3.0007,-.2169;-3.026,.5887,-2.2872;-3.7958,-1.9619,1.8757;-.9573,-.0571,2.1796;-2.2078,1.1346,2.4973;-2.3926,-.5161,3.1077;-4.5752,-1.3457,-2.2987;-4.9555,-2.6253,-.1995;-2.8224,3.0505,-1.2037;-2.8609,3.121,.5523;-1.419,3.7047,-.3212;5.2469,-.7567,-.0046;-.3374,-.5924,-.2819;4.4305,2.5262,1.0374;5.7058,1.6418,.1665;4.5165,2.6287,-.7154;4.7019,-3.1367,-.1711;3.1578,-3.5489,.6082;3.2462,-3.44,-1.1456; 0.6730797 0.2012428 0.1736448 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927443711 -801.682927444 1 7.981332418164e+02 -4.562445755543e+03 1.612864069710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.97% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.01D+02 8.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 6.34D+01 1.45D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 5.26D-01 8.64D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.74D-03 3.96D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 4.65D-06 2.02D-04. 100 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 7.53D-09 1.01D-05. 31 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 9.60D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.10D-14 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 689 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.036 6.555 215.947 11.552 -0.762 161.246 376.819 12.820 330.911 20.053 -4.776 263.320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50579.100S 2024-09-11T07:42:56.000 -14.36390 -14.34411 -14.30376 -14.29877 -10.27107 -10.22646 -10.22510 -10.21463 -10.19607 -10.19157 -10.18624 -10.18390 -10.18259 -10.18182 -10.17087 -10.17076 -10.16959 -10.16912 -10.16733 -1.03243 -0.97710 -0.89304 -0.87885 -0.85495 -0.79228 -0.78293 -0.76169 -0.74420 -0.72452 -0.70424 -0.69571 -0.63708 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53170 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40454 -0.39892 -0.39326 -0.39250 -0.37735 -0.36987 -0.36513 -0.35733 -0.35345 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02209 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02037 0.02074 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06304 0.06495 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15024 0.15233 0.15611 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20075 0.20373 0.20947 0.21417 0.21629 0.21776 0.22275 0.22336 0.22835 0.23113 0.23276 0.23722 0.23805 0.24275 0.24629 0.25193 0.25553 0.26027 0.26060 0.26411 0.26814 0.27049 0.27158 0.27558 0.27864 0.28293 0.28575 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32343 0.32447 0.32888 0.33249 0.33963 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37837 0.39116 0.39340 0.39866 0.40851 0.41300 0.41767 0.42673 0.42917 0.43978 0.44374 0.44717 0.45777 0.46664 0.47673 0.47904 0.48468 0.49006 0.49719 0.50397 0.51644 0.51844 0.53447 0.54515 0.54875 0.55516 0.56244 0.56546 0.57405 0.57957 0.58553 0.59204 0.59546 0.59826 0.60282 0.60707 0.61212 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65868 0.66716 0.67322 0.67542 0.68182 0.69034 0.69808 0.70217 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74688 0.75189 0.75806 0.76782 0.78139 0.78551 0.79691 0.81050 0.82050 0.82988 0.83227 0.83959 0.84264 0.84639 0.85900 0.86616 0.88284 0.89460 0.90122 0.90706 0.91970 0.92349 0.94141 0.94497 0.94596 0.95902 0.96595 0.97283 0.97740 0.98525 0.98986 0.99816 1.00085 1.01379 1.01615 1.01959 1.03028 1.03653 1.04448 1.05000 1.06041 1.07692 1.08413 1.10105 1.10956 1.11332 1.12629 1.15502 1.16042 1.19411 1.21554 1.22873 1.24305 1.24587 1.25591 1.27850 1.31361 1.31834 1.34054 1.34844 1.36319 1.37250 1.37666 1.37926 1.40848 1.41434 1.42788 1.43765 1.45230 1.45598 1.45796 1.47679 1.48203 1.49440 1.49747 1.50291 1.50843 1.51688 1.52194 1.54473 1.55113 1.55619 1.55906 1.56254 1.56634 1.56935 1.58068 1.58499 1.59357 1.60570 1.61395 1.61697 1.62504 1.62616 1.64493 1.65059 1.66593 1.67323 1.68629 1.69305 1.69870 1.71226 1.72796 1.74302 1.75081 1.75345 1.76920 1.77556 1.77902 1.79421 1.80410 1.81120 1.82170 1.82730 1.82793 1.83728 1.85113 1.85700 1.88072 1.89292 1.90172 1.92300 1.92386 1.93649 1.94451 1.95233 1.95484 1.96233 1.98023 2.00330 2.01136 2.01970 2.03685 2.04338 2.05280 2.05796 2.06665 2.08000 2.10039 2.13409 2.14357 2.16160 2.17506 2.18365 2.20348 2.20642 2.22451 2.22805 2.23535 2.24787 2.25852 2.30789 2.31214 2.34021 2.35683 2.36078 2.37451 2.39082 2.40131 2.40609 2.41320 2.42519 2.45012 2.45584 2.46096 2.46961 2.47706 2.48891 2.50908 2.51372 2.52392 2.53169 2.53535 2.53612 2.54853 2.55754 2.57047 2.57637 2.58681 2.60652 2.61268 2.63186 2.63740 2.64111 2.65694 2.67194 2.67743 2.68382 2.69572 2.70089 2.71009 2.71229 2.72855 2.73253 2.74410 2.75210 2.76286 2.77167 2.78257 2.80101 2.80268 2.81890 2.82559 2.83621 2.86099 2.87241 2.88166 2.90213 2.92049 2.92597 2.93652 2.94998 2.95085 2.96184 2.96895 2.98910 3.00792 3.01963 3.02486 3.03160 3.04778 3.08692 3.11320 3.13723 3.17715 3.20125 3.20781 3.25223 3.27557 3.29720 3.35292 3.37560 3.39077 3.41664 3.45113 3.49859 3.54076 3.54493 3.57677 3.63192 3.68579 3.70301 3.77183 3.78805 3.79270 3.79642 3.80139 3.82286 3.83487 3.86402 3.86947 3.90286 3.91242 3.95004 3.97290 3.98471 4.02924 4.03771 4.04570 4.11267 4.16906 4.22442 4.24657 4.27439 4.34149 4.37462 4.44443 4.54994 4.60533 4.82204 4.84721 5.11473 5.32664 5.53182 23.61023 23.76567 23.90316 23.90670 23.91670 23.92050 23.96267 23.97202 23.98752 24.00390 24.02836 24.08285 24.09430 24.10609 24.18378 35.57838 35.61242 35.70512 35.73472 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127213 -0.238559 -0.104232 0.024779 0.645666 -0.100692 -0.341339 -0.101350 -0.306367 -0.644014 -0.196612 -0.036877 -0.496775 0.526823 0.384693 -0.462475 -0.613380 -0.433909 -0.431085 0.124604 0.118797 0.172173 0.160786 0.139913 0.128517 0.127434 0.153452 0.152191 0.165851 0.115820 0.322988 0.161369 0.135618 0.161748 0.138595 0.158713 0.159924 -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 N N N N C C C C C C C C C C C C C C C 0.127213 0.084429 -0.104232 0.024779 0.645666 -0.100692 -0.341339 0.023254 -0.187571 -0.171143 -0.068095 0.090557 -0.025281 0.526823 0.384693 -0.462475 -0.497560 0.024825 0.026147 -0.00000 -1.58964336e-01 -5.25403696e-01 1.05272258e-01 2.84036189e+02 6.55465273e+00 2.15946962e+02 1.15521380e+01 -7.61592675e-01 1.61245798e+02 -0.0005 -0.0004 0.0003 2.6958 3.3409 5.1822 24.5152 30.2191 43.8362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5111 30.2166 43.8358 59.5577 64.4010 74.6142 105.1308 114.0446 155.9936 168.5664 170.4768 181.0155 210.9820 217.7211 235.5205 262.6944 304.4631 341.5839 349.8307 398.2020 418.5717 474.2820 489.5605 536.6677 549.0599 563.8422 565.3958 576.0987 582.1760 626.2055 639.9006 653.6971 714.9910 747.0652 763.6513 779.0090 806.7630 824.3568 832.4762 883.7758 958.2146 961.8466 977.1080 1001.4906 1008.6029 1014.2348 1025.5149 1042.8254 1047.2515 1053.0997 1059.6403 1064.1652 1066.3526 1076.7719 1101.4779 1156.1576 1178.4077 1194.4687 1204.4785 1223.0395 1267.0759 1295.8824 1305.8205 1322.2147 1363.7445 1372.8322 1403.9771 1407.6834 1414.0184 1424.1212 1467.1872 1474.7466 1475.1596 1476.0124 1477.0451 1478.6302 1488.1484 1489.2496 1496.4165 1498.0829 1516.6957 1558.0695 1599.5423 1608.4630 1615.9187 1640.0744 1678.6351 3010.4558 3027.3681 3033.0532 3033.3080 3055.1012 3079.0363 3091.7437 3092.4465 3105.8088 3114.2159 3114.6039 3121.4299 3155.2639 3161.4105 3173.3832 3187.4184 3191.2770 3512.1463 4.0396 3.7481 4.7779 1.0864 3.2127 1.0788 3.9335 1.1522 3.7202 3.0513 2.9292 1.0951 4.9804 4.8426 2.9997 2.9912 2.9752 3.6881 4.4743 3.3287 4.0465 3.0256 4.0278 4.5053 4.1446 4.6857 3.4372 1.3238 3.1888 4.4536 4.3296 3.4269 4.9394 1.8231 3.7033 2.0890 7.0828 4.6455 1.2313 1.3149 3.2252 1.4020 2.9487 1.3095 4.1470 1.5714 1.6971 1.6112 1.5541 1.6584 1.5969 1.9934 1.8915 2.6725 3.2788 1.6854 3.3417 1.1247 1.4805 2.6496 7.6171 4.1112 1.8115 3.7168 3.5344 2.1094 1.2894 1.2414 1.4415 1.2312 1.7027 1.0815 1.0443 1.0792 1.0440 1.6520 1.1093 1.1115 1.5935 1.5584 2.0476 2.5575 6.9393 5.6411 5.2386 5.5373 8.6662 1.0377 1.0364 1.0355 1.0354 1.0991 1.1000 1.1001 1.1000 1.1019 1.1032 1.1029 1.1001 1.0864 1.0887 1.0925 1.0977 1.0922 1.0756 0.0014 0.0020 0.0054 0.0023 0.0079 0.0035 0.0256 0.0088 0.0533 0.0511 0.0502 0.0211 0.1306 0.1352 0.0980 0.1216 0.1625 0.2535 0.3226 0.3110 0.4177 0.4010 0.5688 0.7645 0.7362 0.8777 0.6474 0.2589 0.6368 1.0289 1.0445 0.8628 1.4877 0.5995 1.2724 0.7469 2.7161 1.8600 0.5028 0.6051 1.7448 0.7642 1.6587 0.7739 2.4856 0.9524 1.0516 1.0324 1.0042 1.0837 1.0565 1.3301 1.2672 1.8256 2.3438 1.3274 2.7340 0.9455 1.2655 2.3352 7.2052 4.0677 1.8199 3.8285 3.8728 2.3423 1.4974 1.4493 1.6981 1.4712 2.1596 1.3858 1.3389 1.3853 1.3419 2.1280 1.4473 1.4524 2.1023 2.0606 2.7752 3.6580 10.4606 8.5987 8.0594 8.7755 14.3878 5.5412 5.5966 5.6125 5.6129 6.0444 6.1442 6.1959 6.1979 6.2623 6.3040 6.3039 6.3151 6.3724 6.4111 6.4824 6.5705 6.5538 7.8174 0.1656 0.3477 0.7190 0.0516 2.6221 0.8088 1.1725 0.0601 1.9276 1.0073 0.1956 0.1801 0.2598 0.3553 9.1330 2.1192 0.3563 0.8868 2.8607 3.1693 2.4005 6.5031 3.8317 3.3276 10.8534 1.8493 0.7978 42.7708 6.1786 6.0780 3.0358 2.6520 0.7341 30.1449 7.5218 37.9313 6.8043 1.6088 16.0016 0.1909 9.7917 0.8351 3.1305 0.0067 17.7745 1.3055 4.2629 2.0546 0.2306 7.8933 0.0157 8.7613 3.4867 8.0049 62.6280 31.9451 129.5306 0.6421 13.8681 2.8732 8.0811 56.3956 5.6274 10.2184 114.0802 119.1013 29.3031 9.8809 2.9866 2.3597 5.4100 17.0929 5.0190 10.8417 10.8963 24.8975 53.6736 81.7903 88.0671 68.7327 6.4475 515.0796 727.7587 2.0766 233.7173 3.4724 13.6670 34.9235 18.2647 18.9719 10.4113 15.4246 7.4057 7.2812 9.4397 17.2164 12.5432 25.3515 12.3260 5.8590 1.6315 20.2854 20.0902 7.6354 41.7657 -0.00 -0.01 -0.12 -0.00 -0.01 -0.10 -0.01 -0.01 0.07 0.01 0.00 -0.11 -0.00 -0.01 -0.02 0.06 0.02 0.01 -0.00 -0.01 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Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 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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 ferimzone_E CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 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 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 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4.018265 4.866543 6.975806 6.582941 5.163305 7.295688 8.044078 7.306163 5.543172 2.361596 1.769810 1.769668 0.000000 5.522025 5.493569 7.742795 6.839924 3.408392 3.901644 4.652122 2.151482 3.397675 5.411323 1.083965 2.155209 5.293736 8.877465 8.104703 6.682277 9.086989 10.105666 8.616103 2.478229 4.291067 5.899577 5.895596 5.889128 0.000000 6.194162 5.927248 8.251575 7.019271 3.879011 3.411830 5.376254 3.391195 2.149755 4.678654 2.152835 1.084241 6.215926 9.329074 8.262014 7.066893 9.382454 10.657110 8.583888 4.290775 2.468113 5.314275 5.381405 4.685621 2.487749 0.000000 3.120705 4.278501 5.726216 6.504093 2.845649 4.018663 2.149592 3.052604 5.016274 4.633296 4.300293 5.140560 1.095558 7.036088 7.679270 5.457477 7.958788 7.680543 8.893733 2.697451 5.962760 4.958049 4.212542 5.611946 4.857756 6.146015 0.000000 3.121087 4.287663 5.693229 6.543486 2.842408 3.467613 2.147938 3.661950 4.605861 3.585775 4.764254 5.156309 1.095906 7.009001 7.711238 5.464809 7.961879 7.623228 8.948318 3.808226 5.334985 4.046286 2.855810 4.469777 5.569413 6.162239 1.757750 0.000000 2.485558 3.840869 4.664404 6.000374 3.486736 4.431320 2.140867 4.220334 5.708618 4.495818 5.555562 6.184790 1.090296 5.925463 7.020974 4.756152 7.033635 6.343012 8.388519 4.019642 6.525819 4.540725 3.895070 5.524585 6.275242 7.251973 1.782237 1.784016 0.000000 5.999929 5.114939 3.367065 3.359923 7.865069 8.061644 7.233626 8.591723 8.944762 7.676901 9.421962 9.583152 8.324675 2.165501 2.165930 3.739055 1.082285 2.778245 2.779781 8.686856 9.314398 6.614532 8.087581 8.252633 10.103648 10.373934 9.002589 9.004629 8.027352 0.000000 2.073612 1.015976 3.230531 2.370321 2.408454 2.732595 2.505740 3.124907 3.604559 3.135354 3.918656 4.117152 4.000570 4.300256 3.701421 2.034251 4.533156 5.625776 4.633207 3.555964 4.300159 2.594157 3.768920 3.964738 4.753349 5.046448 4.505095 4.566563 4.431306 5.593567 0.000000 5.018127 4.928979 2.698751 4.709087 7.382809 7.715077 6.234235 8.383116 8.960320 7.025010 9.537689 9.794890 6.780902 2.137513 4.408108 3.955123 3.250917 1.093209 5.725115 8.390932 9.408422 6.083322 6.937995 7.752237 10.354945 10.778031 7.609428 7.331777 6.119819 3.539662 5.848004 0.000000 6.036469 5.659352 3.340738 4.780782 8.336736 8.710067 7.314570 9.180153 9.844299 8.174816 10.259050 10.561205 8.029193 2.163049 4.046695 4.426972 2.658195 1.091310 5.103874 9.130926 10.304735 7.164868 8.265285 8.882063 10.986372 11.489321 8.751698 8.702031 7.433439 2.447914 6.458486 1.779589 0.000000 4.994140 4.935078 2.702328 4.707680 7.407404 8.015886 6.222898 8.168917 9.235944 7.639070 9.368399 9.851056 6.738991 2.137122 4.405911 3.955415 3.247889 1.093263 5.722084 7.970072 9.842834 6.749569 7.600657 8.499504 10.047959 10.843861 7.367246 7.501706 6.045111 3.535444 5.841512 1.757906 1.779339 0.000000 6.819274 5.601778 4.789725 3.339712 8.051030 8.043365 7.865572 8.594828 8.577677 7.856052 9.093937 9.083772 9.203147 4.045105 2.161598 4.437086 2.658614 5.101593 1.091213 8.836138 8.819298 6.858310 8.550359 8.243165 9.685019 9.670963 9.796121 9.842722 9.181145 2.447330 5.646270 5.796770 4.894450 5.794021 0.000000 6.166494 4.849386 4.721406 2.707786 6.972700 6.737137 7.039767 7.557712 7.120061 6.551067 7.897873 7.688798 8.471296 4.409667 2.139539 3.974102 3.254188 5.725777 1.093261 7.983880 7.244109 5.621049 7.368432 6.800885 8.550073 8.205520 9.088380 8.984235 8.627062 3.540714 4.663649 6.221829 5.799202 6.462277 1.778060 0.000000 6.146710 4.856599 4.722265 2.709191 7.000252 7.082013 7.029840 7.321237 7.467440 7.207569 7.695512 7.763940 8.437002 4.407909 2.139252 3.975145 3.251262 5.722888 1.093275 7.541464 7.803974 6.338003 7.996481 7.644307 8.178614 8.296134 8.885845 9.122862 8.572665 3.536275 4.657985 6.462494 5.796175 6.215139 1.777895 1.759420 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.317,1.4798,-.2065;.2327,.2406,-.1664;2.4195,1.0716,-.0222;1.9319,-1.2711,-.1924;-2.5298,.4017,-.2058;-2.7414,-.317,.9879;-1.5974,1.573,-.2356;-3.1985,.0261,-1.3757;-3.622,-1.403,.962;-2.0393,.0794,2.2642;-4.0686,-1.0613,-1.3836;-4.2796,-1.7776,-.2081;-2.2026,2.9467,-.3063;3.7255,.7842,.019;3.2359,-1.5484,-.1465;1.5935,.0293,-.1285;4.1889,-.5313,-.0403;4.6611,1.9556,.1339;3.6202,-3.0007,-.2169;-3.026,.5887,-2.2872;-3.7958,-1.9619,1.8757;-.9573,-.0571,2.1796;-2.2078,1.1346,2.4973;-2.3926,-.5161,3.1077;-4.5752,-1.3457,-2.2987;-4.9555,-2.6253,-.1995;-2.8224,3.0505,-1.2037;-2.8609,3.121,.5523;-1.419,3.7047,-.3212;5.2469,-.7567,-.0046;-.3374,-.5924,-.2819;4.4305,2.5262,1.0374;5.7058,1.6418,.1665;4.5165,2.6287,-.7154;4.7019,-3.1367,-.1711;3.1578,-3.5489,.6082;3.2462,-3.44,-1.1456; 0.6730797 0.2012428 0.1736448 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927443707 -801.682927443690 0.000000000017 -801.682927444 2 7.981332413142e+02 -4.562445753798e+03 1.612864068468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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. PT578.900S 2024-09-11T07:44:11.000 -14.36390 -14.34411 -14.30376 -14.29877 -10.27107 -10.22646 -10.22510 -10.21463 -10.19607 -10.19157 -10.18624 -10.18390 -10.18259 -10.18182 -10.17087 -10.17076 -10.16959 -10.16912 -10.16733 -1.03243 -0.97710 -0.89304 -0.87885 -0.85495 -0.79228 -0.78293 -0.76169 -0.74420 -0.72452 -0.70424 -0.69571 -0.63708 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53170 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40454 -0.39892 -0.39326 -0.39250 -0.37735 -0.36987 -0.36513 -0.35733 -0.35345 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02209 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02037 0.02074 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06304 0.06495 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15024 0.15233 0.15611 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20075 0.20373 0.20947 0.21417 0.21629 0.21776 0.22275 0.22336 0.22835 0.23113 0.23276 0.23722 0.23805 0.24275 0.24629 0.25193 0.25553 0.26027 0.26060 0.26411 0.26814 0.27049 0.27158 0.27558 0.27864 0.28293 0.28575 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32343 0.32447 0.32888 0.33249 0.33963 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37837 0.39116 0.39340 0.39866 0.40851 0.41300 0.41767 0.42673 0.42917 0.43978 0.44374 0.44717 0.45777 0.46664 0.47673 0.47904 0.48468 0.49006 0.49719 0.50397 0.51644 0.51844 0.53447 0.54515 0.54875 0.55516 0.56244 0.56546 0.57405 0.57957 0.58553 0.59204 0.59546 0.59826 0.60282 0.60707 0.61212 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65868 0.66716 0.67322 0.67542 0.68182 0.69034 0.69808 0.70217 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74688 0.75189 0.75806 0.76782 0.78139 0.78551 0.79691 0.81050 0.82050 0.82988 0.83227 0.83959 0.84264 0.84639 0.85900 0.86616 0.88284 0.89460 0.90122 0.90706 0.91970 0.92349 0.94141 0.94497 0.94596 0.95902 0.96595 0.97283 0.97740 0.98525 0.98986 0.99816 1.00085 1.01379 1.01615 1.01959 1.03028 1.03653 1.04448 1.05000 1.06041 1.07692 1.08413 1.10105 1.10956 1.11332 1.12629 1.15502 1.16042 1.19411 1.21554 1.22873 1.24305 1.24587 1.25591 1.27850 1.31361 1.31834 1.34054 1.34844 1.36319 1.37250 1.37666 1.37926 1.40848 1.41434 1.42788 1.43765 1.45230 1.45598 1.45796 1.47679 1.48203 1.49440 1.49747 1.50291 1.50843 1.51688 1.52194 1.54473 1.55113 1.55619 1.55906 1.56254 1.56634 1.56935 1.58068 1.58499 1.59357 1.60570 1.61395 1.61697 1.62504 1.62616 1.64493 1.65059 1.66593 1.67323 1.68629 1.69305 1.69870 1.71226 1.72796 1.74302 1.75081 1.75345 1.76920 1.77556 1.77902 1.79421 1.80410 1.81120 1.82170 1.82730 1.82793 1.83728 1.85113 1.85700 1.88072 1.89292 1.90172 1.92300 1.92386 1.93649 1.94451 1.95233 1.95484 1.96233 1.98023 2.00330 2.01136 2.01970 2.03685 2.04338 2.05280 2.05796 2.06665 2.08000 2.10039 2.13409 2.14357 2.16160 2.17506 2.18365 2.20348 2.20642 2.22451 2.22805 2.23535 2.24787 2.25852 2.30789 2.31214 2.34021 2.35683 2.36078 2.37451 2.39082 2.40131 2.40609 2.41320 2.42519 2.45012 2.45584 2.46096 2.46961 2.47706 2.48891 2.50908 2.51372 2.52392 2.53169 2.53535 2.53612 2.54853 2.55754 2.57047 2.57637 2.58681 2.60652 2.61268 2.63186 2.63740 2.64111 2.65694 2.67194 2.67743 2.68382 2.69572 2.70089 2.71009 2.71229 2.72855 2.73253 2.74410 2.75210 2.76286 2.77167 2.78257 2.80101 2.80268 2.81890 2.82559 2.83621 2.86099 2.87241 2.88166 2.90213 2.92049 2.92597 2.93652 2.94998 2.95085 2.96184 2.96895 2.98910 3.00792 3.01963 3.02486 3.03160 3.04778 3.08692 3.11320 3.13723 3.17715 3.20125 3.20781 3.25223 3.27557 3.29720 3.35292 3.37560 3.39077 3.41664 3.45113 3.49859 3.54076 3.54493 3.57677 3.63192 3.68579 3.70301 3.77183 3.78805 3.79270 3.79642 3.80139 3.82286 3.83487 3.86402 3.86947 3.90286 3.91242 3.95004 3.97290 3.98471 4.02924 4.03771 4.04570 4.11267 4.16906 4.22442 4.24657 4.27439 4.34149 4.37462 4.44443 4.54994 4.60533 4.82204 4.84721 5.11473 5.32664 5.53182 23.61023 23.76567 23.90316 23.90670 23.91670 23.92050 23.96267 23.97202 23.98752 24.00390 24.02836 24.08285 24.09430 24.10609 24.18378 35.57838 35.61242 35.70512 35.73472 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127213 -0.238559 -0.104232 0.024779 0.645667 -0.100692 -0.341339 -0.101350 -0.306367 -0.644014 -0.196612 -0.036877 -0.496775 0.526823 0.384693 -0.462475 -0.613380 -0.433909 -0.431085 0.124604 0.118797 0.172173 0.160786 0.139913 0.128517 0.127434 0.153452 0.152191 0.165851 0.115820 0.322988 0.161369 0.135618 0.161748 0.138595 0.158713 0.159924 -0.00000 -0.4040 -1.3354 0.2676 1.4207 -96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660 9.5931 -5.8352 -3.7580 -1.1041 1.2604 -0.7660 78.8815 -3.2495 -0.6849 -1.6321 -21.1421 -7.8153 -16.6186 -0.2446 1.9040 3.2944 -6292.5918 -1758.6915 -630.2563 98.9306 49.4499 -21.8874 -4.3932 10.6470 -6.1799 -1265.6876 -1177.9415 -395.6175 6.8532 -7.4242 13.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction ferimzone_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=8.245e-09 Dipole=0.0225665,-0.3020941,0.4697127 Quadrupole=6.6362524,-3.8313302,-2.8049221,1.8853414,-1.8945443,0.4327167 PG=C01 [X(C15H18N4)] 0 -0.7577990563 0.8217863113 -1.0308850608 0 0.1477542825 0.0884082912 -0.3370179132 0 1.9747830682 1.0614914304 -1.4361979392 0 2.217146593 -0.7164989725 0.1559837844 0 -2.5181191442 -0.217690535 0.3401161454 0 -2.3709402718 0.1280101341 1.6984057652 0 -2.0002946271 0.684677911 -0.7368627917 0 -3.1581763532 -1.4106444167 -0.0121160955 0 -2.8719844548 -0.7495202519 2.66505154 0 -1.694516079 1.4166348968 2.0997640997 0 -3.6469345894 -2.2746623975 0.9646687011 0 -3.5018212805 -1.9403697075 2.3087794391 0 -3.0028969911 1.4793705155 -1.5251961281 0 3.30253494 1.0794246971 -1.5997153356 0 3.5403355754 -0.6885759183 -0.0104541343 0 1.5034752249 0.163103359 -0.5697709857 0 4.139531982 0.2103983314 -0.897508267 0 3.8386172189 2.086817289 -2.5787531529 0 4.343437594 -1.6693638796 0.7987999917 0 -3.2644458863 -1.6637324976 -1.0617316493 0 -2.767847539 -0.492512555 3.7141548388 0 -0.6383675516 1.414535778 1.815154298 0 -2.1542045485 2.276095686 1.6035377132 0 -1.7562559801 1.5730119351 3.1780328237 0 -4.134913202 -3.1991312749 0.6779392543 0 -3.8790513393 -2.6030032318 3.0796184478 0 -3.7156538236 0.8148221852 -2.0257968428 0 -3.5885369975 2.1253826548 -0.8613408978 0 -2.4969725388 2.0917520511 -2.2720389488 0 5.2130458573 0.231736528 -1.0333517858 0 -0.1470181793 -0.639005636 0.3081065517 0 3.540284009 3.0936035368 -2.2746396592 0 4.92650484 2.0440364572 -2.6537671721 0 3.4050868566 1.9091319381 -3.5665301866 0 5.4129859659 -1.5769003325 0.6031941027 0 4.1620525278 -1.5094478074 1.8649831757 0 4.0270872587 -2.6899651144 0.5673998562 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7578,.8218,-1.0309;.1478,.0884,-.337;1.9748,1.0615,-1.4362;2.2171,-.7165,.156;-2.5181,-.2177,.3401;-2.3709,.128,1.6984;-2.0003,.6847,-.7369;-3.1582,-1.4106,-.0121;-2.872,-.7495,2.6651;-1.6945,1.4166,2.0998;-3.6469,-2.2747,.9647;-3.5018,-1.9404,2.3088;-3.0029,1.4794,-1.5252;3.3025,1.0794,-1.5997;3.5403,-.6886,-.0105;1.5035,.1631,-.5698;4.1395,.2104,-.8975;3.8386,2.0868,-2.5788;4.3434,-1.6694,.7988;-3.2644,-1.6637,-1.0617;-2.7678,-.4925,3.7142;-.6384,1.4145,1.8152;-2.1542,2.2761,1.6035;-1.7563,1.573,3.178;-4.1349,-3.1991,.6779;-3.8791,-2.603,3.0796;-3.7157,.8148,-2.0258;-3.5885,2.1254,-.8613;-2.497,2.0918,-2.272;5.213,.2317,-1.0334;-.147,-.639,.3081;3.5403,3.0936,-2.2746;4.9265,2.044,-2.6538;3.4051,1.9091,-3.5665;5.413,-1.5769,.6032;4.1621,-1.5094,1.865;4.0271,-2.69,.5674; 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 ferimzone_E CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.7972866247 37 37 37 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 -0.0317700519 0.000000 1.356216 0.000000 2.772858 2.343741 0.000000 3.553207 2.274491 2.398965 0.000000 2.461480 2.767506 4.997776 4.765024 0.000000 3.245393 3.238571 5.438974 4.913533 1.409298 0.000000 1.284151 2.264846 4.053677 4.532911 1.497429 2.525429 0.000000 3.432703 3.644434 5.872541 5.422563 1.398885 2.431683 2.501264 0.000000 4.538583 4.339743 6.602361 5.674131 2.411097 1.398395 3.793387 2.772403 0.000000 3.321483 3.331074 5.108122 4.861034 2.538839 1.509699 2.945456 3.820451 2.529468 0.000000 4.681595 4.655981 6.964036 6.121217 2.428049 2.817688 3.790030 1.392667 2.412034 4.327361 0.000000 5.129573 4.943236 7.282117 6.232093 2.794804 2.435086 4.292015 2.405256 1.393466 3.818314 1.392639 0.000000 2.391072 3.643233 4.995983 5.907374 2.567959 3.552063 1.502737 3.265840 4.747975 3.854365 4.550492 5.161678 0.000000 4.108072 3.539655 1.337903 2.736035 6.271002 6.631072 5.387053 7.103640 7.723857 6.226586 8.131488 8.408017 6.318543 0.000000 4.668665 3.495705 2.747078 1.333908 6.086831 6.207270 5.754310 6.737318 6.948373 6.024002 7.424513 7.519163 7.057502 2.389169 0.000000 2.399969 1.377582 1.334139 1.345268 4.140787 4.489650 3.546317 4.951632 5.517391 4.350277 5.901180 6.145213 4.790907 2.266505 2.277497 0.000000 4.937149 4.032781 2.387610 2.380031 6.785226 7.009408 6.160213 7.527831 7.923045 6.668940 8.382857 8.561330 7.281385 1.396018 1.397876 2.656773 0.000000 5.012309 4.758307 2.414664 4.238695 7.364690 7.790354 6.281039 8.232556 8.976328 7.276897 9.360119 9.694754 6.948762 1.503575 3.793144 3.631745 2.537338 0.000000 5.964578 4.688668 4.250095 2.417080 7.028421 7.008760 6.938495 7.549750 7.509416 6.904548 8.014983 7.993846 8.323708 3.793704 1.503932 3.646410 2.540186 5.076574 0.000000 3.530161 3.903629 5.917482 5.694553 2.147840 3.409846 2.686754 1.084915 3.857295 4.684912 2.150775 3.390165 3.187837 7.137197 6.954219 5.129564 7.639255 8.174441 7.832082 0.000000 5.318184 5.024958 7.171723 6.128696 3.394411 2.146119 4.667598 3.857514 1.085134 2.720872 3.392422 2.147112 5.603068 8.219352 7.328324 6.084904 8.335071 9.481509 7.775259 4.942414 0.000000 2.909563 2.647347 4.186226 3.930409 2.893677 2.161154 2.983342 4.203570 3.224052 1.093827 4.835802 4.438291 4.093060 5.225356 5.021701 3.441140 5.624661 6.308865 5.946578 4.964725 3.431869 0.000000 3.317401 3.721659 5.269136 5.491789 2.819155 2.161075 2.834391 4.148536 3.285783 1.093722 4.831749 4.482412 3.338267 6.439632 6.619821 4.750435 7.080498 7.310355 7.644188 4.884521 3.535032 1.756368 0.000000 4.390472 4.264374 5.955958 5.492046 3.441050 2.157583 4.021828 4.587443 2.627195 1.091297 4.824753 4.018265 4.866543 6.975806 6.582941 5.163305 7.295688 8.044078 7.306163 5.543172 2.361596 1.769810 1.769668 0.000000 5.522025 5.493569 7.742795 6.839924 3.408392 3.901644 4.652122 2.151482 3.397675 5.411323 1.083965 2.155209 5.293736 8.877465 8.104703 6.682277 9.086989 10.105666 8.616103 2.478229 4.291067 5.899577 5.895596 5.889128 0.000000 6.194162 5.927248 8.251575 7.019271 3.879011 3.411830 5.376254 3.391195 2.149755 4.678654 2.152835 1.084241 6.215926 9.329074 8.262014 7.066893 9.382454 10.657110 8.583888 4.290775 2.468113 5.314275 5.381405 4.685621 2.487749 0.000000 3.120705 4.278501 5.726216 6.504093 2.845649 4.018663 2.149592 3.052604 5.016274 4.633296 4.300293 5.140560 1.095558 7.036088 7.679270 5.457477 7.958788 7.680543 8.893733 2.697451 5.962760 4.958049 4.212542 5.611946 4.857756 6.146015 0.000000 3.121087 4.287663 5.693229 6.543486 2.842408 3.467613 2.147938 3.661950 4.605861 3.585775 4.764254 5.156309 1.095906 7.009001 7.711238 5.464809 7.961879 7.623228 8.948318 3.808226 5.334985 4.046286 2.855810 4.469777 5.569413 6.162239 1.757750 0.000000 2.485558 3.840869 4.664404 6.000374 3.486736 4.431320 2.140867 4.220334 5.708618 4.495818 5.555562 6.184790 1.090296 5.925463 7.020974 4.756152 7.033635 6.343012 8.388519 4.019642 6.525819 4.540725 3.895070 5.524585 6.275242 7.251973 1.782237 1.784016 0.000000 5.999929 5.114939 3.367065 3.359923 7.865069 8.061644 7.233626 8.591723 8.944762 7.676901 9.421962 9.583152 8.324675 2.165501 2.165930 3.739055 1.082285 2.778245 2.779781 8.686856 9.314398 6.614532 8.087581 8.252633 10.103648 10.373934 9.002589 9.004629 8.027352 0.000000 2.073612 1.015976 3.230531 2.370321 2.408454 2.732595 2.505740 3.124907 3.604559 3.135354 3.918656 4.117152 4.000570 4.300256 3.701421 2.034251 4.533156 5.625776 4.633207 3.555964 4.300159 2.594157 3.768920 3.964738 4.753349 5.046448 4.505095 4.566563 4.431306 5.593567 0.000000 5.018127 4.928979 2.698751 4.709087 7.382809 7.715077 6.234235 8.383116 8.960320 7.025010 9.537689 9.794890 6.780902 2.137513 4.408108 3.955123 3.250917 1.093209 5.725115 8.390932 9.408422 6.083322 6.937995 7.752237 10.354945 10.778031 7.609428 7.331777 6.119819 3.539662 5.848004 0.000000 6.036469 5.659352 3.340738 4.780782 8.336736 8.710067 7.314570 9.180153 9.844299 8.174816 10.259050 10.561205 8.029193 2.163049 4.046695 4.426972 2.658195 1.091310 5.103874 9.130926 10.304735 7.164868 8.265285 8.882063 10.986372 11.489321 8.751698 8.702031 7.433439 2.447914 6.458486 1.779589 0.000000 4.994140 4.935078 2.702328 4.707680 7.407404 8.015886 6.222898 8.168917 9.235944 7.639070 9.368399 9.851056 6.738991 2.137122 4.405911 3.955415 3.247889 1.093263 5.722084 7.970072 9.842834 6.749569 7.600657 8.499504 10.047959 10.843861 7.367246 7.501706 6.045111 3.535444 5.841512 1.757906 1.779339 0.000000 6.819274 5.601778 4.789725 3.339712 8.051030 8.043365 7.865572 8.594828 8.577677 7.856052 9.093937 9.083772 9.203147 4.045105 2.161598 4.437086 2.658614 5.101593 1.091213 8.836138 8.819298 6.858310 8.550359 8.243165 9.685019 9.670963 9.796121 9.842722 9.181145 2.447330 5.646270 5.796770 4.894450 5.794021 0.000000 6.166494 4.849386 4.721406 2.707786 6.972700 6.737137 7.039767 7.557712 7.120061 6.551067 7.897873 7.688798 8.471296 4.409667 2.139539 3.974102 3.254188 5.725777 1.093261 7.983880 7.244109 5.621049 7.368432 6.800885 8.550073 8.205520 9.088380 8.984235 8.627062 3.540714 4.663649 6.221829 5.799202 6.462277 1.778060 0.000000 6.146710 4.856599 4.722265 2.709191 7.000252 7.082013 7.029840 7.321237 7.467440 7.207569 7.695512 7.763940 8.437002 4.407909 2.139252 3.975145 3.251262 5.722888 1.093275 7.541464 7.803974 6.338003 7.996481 7.644307 8.178614 8.296134 8.885845 9.122862 8.572665 3.536275 4.657985 6.462494 5.796175 6.215139 1.777895 1.759420 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.317,1.4798,-.2065;.2327,.2406,-.1664;2.4195,1.0716,-.0222;1.9319,-1.2711,-.1924;-2.5298,.4017,-.2058;-2.7414,-.317,.9879;-1.5974,1.573,-.2356;-3.1985,.0261,-1.3757;-3.622,-1.403,.962;-2.0393,.0794,2.2642;-4.0686,-1.0613,-1.3836;-4.2796,-1.7776,-.2081;-2.2026,2.9467,-.3063;3.7255,.7842,.019;3.2359,-1.5484,-.1465;1.5935,.0293,-.1285;4.1889,-.5313,-.0403;4.6611,1.9556,.1339;3.6202,-3.0007,-.2169;-3.026,.5887,-2.2872;-3.7958,-1.9619,1.8757;-.9573,-.0571,2.1796;-2.2078,1.1346,2.4973;-2.3926,-.5161,3.1077;-4.5752,-1.3457,-2.2987;-4.9555,-2.6253,-.1995;-2.8224,3.0505,-1.2037;-2.8609,3.121,.5523;-1.419,3.7047,-.3212;5.2469,-.7567,-.0046;-.3374,-.5924,-.2819;4.4305,2.5262,1.0374;5.7058,1.6418,.1665;4.5165,2.6287,-.7154;4.7019,-3.1367,-.1711;3.1578,-3.5489,.6082;3.2462,-3.44,-1.1456; 0.6730797 0.2012428 0.1736448 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927443706 -801.682927443701 0.000000000004 -801.682927444 2 7.981332413142e+02 -4.562445753798e+03 1.612864068468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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 4.1715 297.22 0.0589 0.000 68 69 0.68196 68 70 0.14189 -801.529628215 2 Singlet-A 4.3105 287.64 0.1363 0.000 68 69 -0.13104 68 70 0.67516 68 72 0.14037 3 Singlet-A 4.4467 278.83 0.0043 0.000 67 69 0.63024 67 70 0.30237 4 Singlet-A 4.5692 271.35 0.0006 0.000 68 71 0.70115 5 Singlet-A 4.9032 252.87 0.2644 0.000 67 69 0.18226 67 70 -0.36325 67 72 0.29547 68 72 0.46497 6 Singlet-A 4.9390 251.03 0.3824 0.000 67 69 -0.17687 67 70 0.33619 67 72 -0.29216 68 72 0.48808 7 Singlet-A 5.1744 239.61 0.0021 0.000 68 73 0.67385 68 74 0.14236 8 Singlet-A 5.1939 238.71 0.0108 0.000 65 69 -0.14243 65 70 0.18419 65 71 -0.33208 66 69 -0.27369 66 70 0.40436 66 71 0.22906 9 Singlet-A 5.4174 228.86 0.0003 0.000 68 73 -0.13300 68 74 0.67949 10 Singlet-A 5.4397 227.92 0.0137 0.000 64 69 0.26945 64 70 -0.18176 65 69 0.22577 65 70 -0.15113 66 69 -0.27476 66 72 -0.13413 67 69 -0.12961 67 70 0.21504 67 72 0.31239 67 77 -0.12061 PT21924S 2024-09-11T08:30:04.000 -14.36390 -14.34411 -14.30376 -14.29877 -10.27107 -10.22646 -10.22510 -10.21463 -10.19607 -10.19157 -10.18624 -10.18390 -10.18259 -10.18182 -10.17087 -10.17076 -10.16959 -10.16912 -10.16733 -1.03243 -0.97710 -0.89304 -0.87885 -0.85495 -0.79228 -0.78293 -0.76169 -0.74420 -0.72452 -0.70424 -0.69571 -0.63708 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53170 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40454 -0.39892 -0.39326 -0.39250 -0.37735 -0.36987 -0.36513 -0.35733 -0.35345 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02209 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02037 0.02074 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06304 0.06495 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15024 0.15233 0.15611 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20075 0.20373 0.20947 0.21417 0.21629 0.21776 0.22275 0.22336 0.22835 0.23113 0.23276 0.23722 0.23805 0.24275 0.24629 0.25193 0.25553 0.26027 0.26060 0.26411 0.26814 0.27049 0.27158 0.27558 0.27864 0.28293 0.28575 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32343 0.32447 0.32888 0.33249 0.33963 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37837 0.39116 0.39340 0.39866 0.40851 0.41300 0.41767 0.42673 0.42917 0.43978 0.44374 0.44717 0.45777 0.46664 0.47673 0.47904 0.48468 0.49006 0.49719 0.50397 0.51644 0.51844 0.53447 0.54515 0.54875 0.55516 0.56244 0.56546 0.57405 0.57957 0.58553 0.59204 0.59546 0.59826 0.60282 0.60707 0.61212 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65868 0.66716 0.67322 0.67542 0.68182 0.69034 0.69808 0.70217 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74688 0.75189 0.75806 0.76782 0.78139 0.78551 0.79691 0.81050 0.82050 0.82988 0.83227 0.83959 0.84264 0.84639 0.85900 0.86616 0.88284 0.89460 0.90122 0.90706 0.91970 0.92349 0.94141 0.94497 0.94596 0.95902 0.96595 0.97283 0.97740 0.98525 0.98986 0.99816 1.00085 1.01379 1.01615 1.01959 1.03028 1.03653 1.04448 1.05000 1.06041 1.07692 1.08413 1.10105 1.10956 1.11332 1.12629 1.15502 1.16042 1.19411 1.21554 1.22873 1.24305 1.24587 1.25591 1.27850 1.31361 1.31834 1.34054 1.34844 1.36319 1.37250 1.37666 1.37926 1.40848 1.41434 1.42788 1.43765 1.45230 1.45598 1.45796 1.47679 1.48203 1.49440 1.49747 1.50291 1.50843 1.51688 1.52194 1.54473 1.55113 1.55619 1.55906 1.56254 1.56634 1.56935 1.58068 1.58499 1.59357 1.60570 1.61395 1.61697 1.62504 1.62616 1.64493 1.65059 1.66593 1.67323 1.68629 1.69305 1.69870 1.71226 1.72796 1.74302 1.75081 1.75345 1.76920 1.77556 1.77902 1.79421 1.80410 1.81120 1.82170 1.82730 1.82793 1.83728 1.85113 1.85700 1.88072 1.89292 1.90172 1.92300 1.92386 1.93649 1.94451 1.95233 1.95484 1.96233 1.98023 2.00330 2.01136 2.01970 2.03685 2.04338 2.05280 2.05796 2.06665 2.08000 2.10039 2.13409 2.14357 2.16160 2.17506 2.18365 2.20348 2.20642 2.22451 2.22805 2.23535 2.24787 2.25852 2.30789 2.31214 2.34021 2.35683 2.36078 2.37451 2.39082 2.40131 2.40609 2.41320 2.42519 2.45012 2.45584 2.46096 2.46961 2.47706 2.48891 2.50908 2.51372 2.52392 2.53169 2.53535 2.53612 2.54853 2.55754 2.57047 2.57637 2.58681 2.60652 2.61268 2.63186 2.63740 2.64111 2.65694 2.67194 2.67743 2.68382 2.69572 2.70089 2.71009 2.71229 2.72855 2.73253 2.74410 2.75210 2.76286 2.77167 2.78257 2.80101 2.80268 2.81890 2.82559 2.83621 2.86099 2.87241 2.88166 2.90213 2.92049 2.92597 2.93652 2.94998 2.95085 2.96184 2.96895 2.98910 3.00792 3.01963 3.02486 3.03160 3.04778 3.08692 3.11320 3.13723 3.17715 3.20125 3.20781 3.25223 3.27557 3.29720 3.35292 3.37560 3.39077 3.41664 3.45113 3.49859 3.54076 3.54493 3.57677 3.63192 3.68579 3.70301 3.77183 3.78805 3.79270 3.79642 3.80139 3.82286 3.83487 3.86402 3.86947 3.90286 3.91242 3.95004 3.97290 3.98471 4.02924 4.03771 4.04570 4.11267 4.16906 4.22442 4.24657 4.27439 4.34149 4.37462 4.44443 4.54994 4.60533 4.82204 4.84721 5.11473 5.32664 5.53182 23.61023 23.76567 23.90316 23.90670 23.91670 23.92050 23.96267 23.97202 23.98752 24.00390 24.02836 24.08285 24.09430 24.10609 24.18378 35.57838 35.61242 35.70512 35.73472 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127213 -0.238559 -0.104232 0.024779 0.645667 -0.100692 -0.341339 -0.101350 -0.306367 -0.644014 -0.196612 -0.036877 -0.496775 0.526823 0.384693 -0.462475 -0.613380 -0.433909 -0.431085 0.124604 0.118797 0.172173 0.160786 0.139913 0.128517 0.127434 0.153452 0.152191 0.165851 0.115820 0.322988 0.161369 0.135618 0.161748 0.138595 0.158713 0.159924 -0.00000 -0.4040 -1.3354 0.2676 1.4207 -96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660 9.5931 -5.8352 -3.7580 -1.1041 1.2604 -0.7660 78.8815 -3.2495 -0.6849 -1.6321 -21.1421 -7.8153 -16.6186 -0.2446 1.9040 3.2944 -6292.5918 -1758.6915 -630.2563 98.9306 49.4499 -21.8874 -4.3932 10.6470 -6.1799 -1265.6876 -1177.9415 -395.6175 6.8532 -7.4242 13.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum ferimzone_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=8.228e-09 PG=C01 [X(C15H18N4)] 0 -0.7577990563 0.8217863113 -1.0308850608 0 0.1477542825 0.0884082912 -0.3370179132 0 1.9747830682 1.0614914304 -1.4361979392 0 2.217146593 -0.7164989725 0.1559837844 0 -2.5181191442 -0.217690535 0.3401161454 0 -2.3709402718 0.1280101341 1.6984057652 0 -2.0002946271 0.684677911 -0.7368627917 0 -3.1581763532 -1.4106444167 -0.0121160955 0 -2.8719844548 -0.7495202519 2.66505154 0 -1.694516079 1.4166348968 2.0997640997 0 -3.6469345894 -2.2746623975 0.9646687011 0 -3.5018212805 -1.9403697075 2.3087794391 0 -3.0028969911 1.4793705155 -1.5251961281 0 3.30253494 1.0794246971 -1.5997153356 0 3.5403355754 -0.6885759183 -0.0104541343 0 1.5034752249 0.163103359 -0.5697709857 0 4.139531982 0.2103983314 -0.897508267 0 3.8386172189 2.086817289 -2.5787531529 0 4.343437594 -1.6693638796 0.7987999917 0 -3.2644458863 -1.6637324976 -1.0617316493 0 -2.767847539 -0.492512555 3.7141548388 0 -0.6383675516 1.414535778 1.815154298 0 -2.1542045485 2.276095686 1.6035377132 0 -1.7562559801 1.5730119351 3.1780328237 0 -4.134913202 -3.1991312749 0.6779392543 0 -3.8790513393 -2.6030032318 3.0796184478 0 -3.7156538236 0.8148221852 -2.0257968428 0 -3.5885369975 2.1253826548 -0.8613408978 0 -2.4969725388 2.0917520511 -2.2720389488 0 5.2130458573 0.231736528 -1.0333517858 0 -0.1470181793 -0.639005636 0.3081065517 0 3.540284009 3.0936035368 -2.2746396592 0 4.92650484 2.0440364572 -2.6537671721 0 3.4050868566 1.9091319381 -3.5665301866 0 5.4129859659 -1.5769003325 0.6031941027 0 4.1620525278 -1.5094478074 1.8649831757 0 4.0270872587 -2.6899651144 0.5673998562 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7578,.8218,-1.0309;.1478,.0884,-.337;1.9748,1.0615,-1.4362;2.2171,-.7165,.156;-2.5181,-.2177,.3401;-2.3709,.128,1.6984;-2.0003,.6847,-.7369;-3.1582,-1.4106,-.0121;-2.872,-.7495,2.6651;-1.6945,1.4166,2.0998;-3.6469,-2.2747,.9647;-3.5018,-1.9404,2.3088;-3.0029,1.4794,-1.5252;3.3025,1.0794,-1.5997;3.5403,-.6886,-.0105;1.5035,.1631,-.5698;4.1395,.2104,-.8975;3.8386,2.0868,-2.5788;4.3434,-1.6694,.7988;-3.2644,-1.6637,-1.0617;-2.7678,-.4925,3.7142;-.6384,1.4145,1.8152;-2.1542,2.2761,1.6035;-1.7563,1.573,3.178;-4.1349,-3.1991,.6779;-3.8791,-2.603,3.0796;-3.7157,.8148,-2.0258;-3.5885,2.1254,-.8613;-2.497,2.0918,-2.272;5.213,.2317,-1.0334;-.147,-.639,.3081;3.5403,3.0936,-2.2746;4.9265,2.044,-2.6538;3.4051,1.9091,-3.5665;5.413,-1.5769,.6032;4.1621,-1.5094,1.865;4.0271,-2.69,.5674; 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 ferimzone_E CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 903 A 903 1300 1017 68 68 1349.7972866247 37 37 37 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 -0.0317700519 0.000000 1.356216 0.000000 2.772858 2.343741 0.000000 3.553207 2.274491 2.398965 0.000000 2.461480 2.767506 4.997776 4.765024 0.000000 3.245393 3.238571 5.438974 4.913533 1.409298 0.000000 1.284151 2.264846 4.053677 4.532911 1.497429 2.525429 0.000000 3.432703 3.644434 5.872541 5.422563 1.398885 2.431683 2.501264 0.000000 4.538583 4.339743 6.602361 5.674131 2.411097 1.398395 3.793387 2.772403 0.000000 3.321483 3.331074 5.108122 4.861034 2.538839 1.509699 2.945456 3.820451 2.529468 0.000000 4.681595 4.655981 6.964036 6.121217 2.428049 2.817688 3.790030 1.392667 2.412034 4.327361 0.000000 5.129573 4.943236 7.282117 6.232093 2.794804 2.435086 4.292015 2.405256 1.393466 3.818314 1.392639 0.000000 2.391072 3.643233 4.995983 5.907374 2.567959 3.552063 1.502737 3.265840 4.747975 3.854365 4.550492 5.161678 0.000000 4.108072 3.539655 1.337903 2.736035 6.271002 6.631072 5.387053 7.103640 7.723857 6.226586 8.131488 8.408017 6.318543 0.000000 4.668665 3.495705 2.747078 1.333908 6.086831 6.207270 5.754310 6.737318 6.948373 6.024002 7.424513 7.519163 7.057502 2.389169 0.000000 2.399969 1.377582 1.334139 1.345268 4.140787 4.489650 3.546317 4.951632 5.517391 4.350277 5.901180 6.145213 4.790907 2.266505 2.277497 0.000000 4.937149 4.032781 2.387610 2.380031 6.785226 7.009408 6.160213 7.527831 7.923045 6.668940 8.382857 8.561330 7.281385 1.396018 1.397876 2.656773 0.000000 5.012309 4.758307 2.414664 4.238695 7.364690 7.790354 6.281039 8.232556 8.976328 7.276897 9.360119 9.694754 6.948762 1.503575 3.793144 3.631745 2.537338 0.000000 5.964578 4.688668 4.250095 2.417080 7.028421 7.008760 6.938495 7.549750 7.509416 6.904548 8.014983 7.993846 8.323708 3.793704 1.503932 3.646410 2.540186 5.076574 0.000000 3.530161 3.903629 5.917482 5.694553 2.147840 3.409846 2.686754 1.084915 3.857295 4.684912 2.150775 3.390165 3.187837 7.137197 6.954219 5.129564 7.639255 8.174441 7.832082 0.000000 5.318184 5.024958 7.171723 6.128696 3.394411 2.146119 4.667598 3.857514 1.085134 2.720872 3.392422 2.147112 5.603068 8.219352 7.328324 6.084904 8.335071 9.481509 7.775259 4.942414 0.000000 2.909563 2.647347 4.186226 3.930409 2.893677 2.161154 2.983342 4.203570 3.224052 1.093827 4.835802 4.438291 4.093060 5.225356 5.021701 3.441140 5.624661 6.308865 5.946578 4.964725 3.431869 0.000000 3.317401 3.721659 5.269136 5.491789 2.819155 2.161075 2.834391 4.148536 3.285783 1.093722 4.831749 4.482412 3.338267 6.439632 6.619821 4.750435 7.080498 7.310355 7.644188 4.884521 3.535032 1.756368 0.000000 4.390472 4.264374 5.955958 5.492046 3.441050 2.157583 4.021828 4.587443 2.627195 1.091297 4.824753 4.018265 4.866543 6.975806 6.582941 5.163305 7.295688 8.044078 7.306163 5.543172 2.361596 1.769810 1.769668 0.000000 5.522025 5.493569 7.742795 6.839924 3.408392 3.901644 4.652122 2.151482 3.397675 5.411323 1.083965 2.155209 5.293736 8.877465 8.104703 6.682277 9.086989 10.105666 8.616103 2.478229 4.291067 5.899577 5.895596 5.889128 0.000000 6.194162 5.927248 8.251575 7.019271 3.879011 3.411830 5.376254 3.391195 2.149755 4.678654 2.152835 1.084241 6.215926 9.329074 8.262014 7.066893 9.382454 10.657110 8.583888 4.290775 2.468113 5.314275 5.381405 4.685621 2.487749 0.000000 3.120705 4.278501 5.726216 6.504093 2.845649 4.018663 2.149592 3.052604 5.016274 4.633296 4.300293 5.140560 1.095558 7.036088 7.679270 5.457477 7.958788 7.680543 8.893733 2.697451 5.962760 4.958049 4.212542 5.611946 4.857756 6.146015 0.000000 3.121087 4.287663 5.693229 6.543486 2.842408 3.467613 2.147938 3.661950 4.605861 3.585775 4.764254 5.156309 1.095906 7.009001 7.711238 5.464809 7.961879 7.623228 8.948318 3.808226 5.334985 4.046286 2.855810 4.469777 5.569413 6.162239 1.757750 0.000000 2.485558 3.840869 4.664404 6.000374 3.486736 4.431320 2.140867 4.220334 5.708618 4.495818 5.555562 6.184790 1.090296 5.925463 7.020974 4.756152 7.033635 6.343012 8.388519 4.019642 6.525819 4.540725 3.895070 5.524585 6.275242 7.251973 1.782237 1.784016 0.000000 5.999929 5.114939 3.367065 3.359923 7.865069 8.061644 7.233626 8.591723 8.944762 7.676901 9.421962 9.583152 8.324675 2.165501 2.165930 3.739055 1.082285 2.778245 2.779781 8.686856 9.314398 6.614532 8.087581 8.252633 10.103648 10.373934 9.002589 9.004629 8.027352 0.000000 2.073612 1.015976 3.230531 2.370321 2.408454 2.732595 2.505740 3.124907 3.604559 3.135354 3.918656 4.117152 4.000570 4.300256 3.701421 2.034251 4.533156 5.625776 4.633207 3.555964 4.300159 2.594157 3.768920 3.964738 4.753349 5.046448 4.505095 4.566563 4.431306 5.593567 0.000000 5.018127 4.928979 2.698751 4.709087 7.382809 7.715077 6.234235 8.383116 8.960320 7.025010 9.537689 9.794890 6.780902 2.137513 4.408108 3.955123 3.250917 1.093209 5.725115 8.390932 9.408422 6.083322 6.937995 7.752237 10.354945 10.778031 7.609428 7.331777 6.119819 3.539662 5.848004 0.000000 6.036469 5.659352 3.340738 4.780782 8.336736 8.710067 7.314570 9.180153 9.844299 8.174816 10.259050 10.561205 8.029193 2.163049 4.046695 4.426972 2.658195 1.091310 5.103874 9.130926 10.304735 7.164868 8.265285 8.882063 10.986372 11.489321 8.751698 8.702031 7.433439 2.447914 6.458486 1.779589 0.000000 4.994140 4.935078 2.702328 4.707680 7.407404 8.015886 6.222898 8.168917 9.235944 7.639070 9.368399 9.851056 6.738991 2.137122 4.405911 3.955415 3.247889 1.093263 5.722084 7.970072 9.842834 6.749569 7.600657 8.499504 10.047959 10.843861 7.367246 7.501706 6.045111 3.535444 5.841512 1.757906 1.779339 0.000000 6.819274 5.601778 4.789725 3.339712 8.051030 8.043365 7.865572 8.594828 8.577677 7.856052 9.093937 9.083772 9.203147 4.045105 2.161598 4.437086 2.658614 5.101593 1.091213 8.836138 8.819298 6.858310 8.550359 8.243165 9.685019 9.670963 9.796121 9.842722 9.181145 2.447330 5.646270 5.796770 4.894450 5.794021 0.000000 6.166494 4.849386 4.721406 2.707786 6.972700 6.737137 7.039767 7.557712 7.120061 6.551067 7.897873 7.688798 8.471296 4.409667 2.139539 3.974102 3.254188 5.725777 1.093261 7.983880 7.244109 5.621049 7.368432 6.800885 8.550073 8.205520 9.088380 8.984235 8.627062 3.540714 4.663649 6.221829 5.799202 6.462277 1.778060 0.000000 6.146710 4.856599 4.722265 2.709191 7.000252 7.082013 7.029840 7.321237 7.467440 7.207569 7.695512 7.763940 8.437002 4.407909 2.139252 3.975145 3.251262 5.722888 1.093275 7.541464 7.803974 6.338003 7.996481 7.644307 8.178614 8.296134 8.885845 9.122862 8.572665 3.536275 4.657985 6.462494 5.796175 6.215139 1.777895 1.759420 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.317,1.4798,-.2065;.2327,.2406,-.1664;2.4195,1.0716,-.0222;1.9319,-1.2711,-.1924;-2.5298,.4017,-.2058;-2.7414,-.317,.9879;-1.5974,1.573,-.2356;-3.1985,.0261,-1.3757;-3.622,-1.403,.962;-2.0393,.0794,2.2642;-4.0686,-1.0613,-1.3836;-4.2796,-1.7776,-.2081;-2.2026,2.9467,-.3063;3.7255,.7842,.019;3.2359,-1.5484,-.1465;1.5935,.0293,-.1285;4.1889,-.5313,-.0403;4.6611,1.9556,.1339;3.6202,-3.0007,-.2169;-3.026,.5887,-2.2872;-3.7958,-1.9619,1.8757;-.9573,-.0571,2.1796;-2.2078,1.1346,2.4973;-2.3926,-.5161,3.1077;-4.5752,-1.3457,-2.2987;-4.9555,-2.6253,-.1995;-2.8224,3.0505,-1.2037;-2.8609,3.121,.5523;-1.419,3.7047,-.3212;5.2469,-.7567,-.0046;-.3374,-.5924,-.2819;4.4305,2.5262,1.0374;5.7058,1.6418,.1665;4.5165,2.6287,-.7154;4.7019,-3.1367,-.1711;3.1578,-3.5489,.6082;3.2462,-3.44,-1.1456; 0.6730797 0.2012428 0.1736448 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= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.44D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.688039324789 -801.738489013764 -0.050449688974 -801.738516884023 -0.000027870260 -801.738680995301 -0.000164111278 -801.738691025372 -0.000010030071 -801.738696494369 -0.000005468997 -801.738696722789 -0.000000228420 -801.738696755236 -0.000000032447 -801.738696759619 -0.000000004383 -801.738696759971 -0.000000000352 -801.738696760061 -0.000000000090 -801.738696760 11 7.978949542875e+02 -4.562486282945e+03 1.613087115325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413491456 LenY= 1412456150 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. 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0.14496 0.14711 0.15041 0.15238 0.15414 0.16249 0.16488 0.16647 0.17077 0.17652 0.17823 0.17989 0.18292 0.18401 0.18423 0.18927 0.19238 0.19332 0.19497 0.19813 0.20339 0.20778 0.20976 0.21211 0.21728 0.21765 0.22198 0.22229 0.22576 0.22908 0.23194 0.23696 0.24081 0.24507 0.24740 0.25084 0.25186 0.25573 0.25842 0.26000 0.26316 0.26512 0.26910 0.27034 0.27716 0.28445 0.28706 0.28824 0.28942 0.29541 0.30009 0.30490 0.30941 0.31264 0.31417 0.31643 0.32381 0.32559 0.33133 0.33437 0.33465 0.33892 0.34252 0.34508 0.34700 0.35238 0.35578 0.35992 0.36425 0.37063 0.37513 0.37625 0.37929 0.38208 0.38765 0.39631 0.40017 0.40325 0.40572 0.41200 0.41558 0.43016 0.43295 0.43579 0.44017 0.44140 0.44516 0.45253 0.45647 0.46486 0.46905 0.47273 0.47913 0.48264 0.48539 0.49224 0.49780 0.50250 0.50537 0.51167 0.51267 0.51998 0.52701 0.53301 0.53566 0.53811 0.54373 0.55119 0.55599 0.55984 0.56133 0.56700 0.56924 0.57388 0.57717 0.57891 0.58256 0.58677 0.58793 0.59550 0.59865 0.60151 0.60273 0.60657 0.61196 0.61719 0.61917 0.62121 0.62766 0.63638 0.63782 0.64300 0.64539 0.64735 0.65066 0.65738 0.65922 0.66301 0.66925 0.67343 0.67679 0.67828 0.68327 0.68770 0.69670 0.70010 0.70493 0.71051 0.71189 0.71483 0.72408 0.73056 0.73144 0.73720 0.73961 0.74278 0.74603 0.75029 0.75553 0.75737 0.76053 0.76225 0.76926 0.77501 0.78031 0.78211 0.79015 0.79481 0.79800 0.80166 0.80601 0.81418 0.81624 0.81987 0.82735 0.83815 0.83976 0.84770 0.85397 0.86679 0.87182 0.87788 0.88932 0.89116 0.89522 0.90119 0.91007 0.91507 0.91710 0.92883 0.93386 0.93706 0.94442 0.94622 0.95307 0.95660 0.96035 0.97017 0.97980 0.98454 0.99122 0.99698 1.00090 1.00904 1.01232 1.02181 1.02495 1.03496 1.03722 1.03908 1.04177 1.04896 1.05618 1.06297 1.07022 1.07363 1.08009 1.08827 1.09581 1.10224 1.10647 1.11269 1.11853 1.12537 1.13009 1.13287 1.13468 1.14632 1.15107 1.15936 1.16222 1.16731 1.17553 1.17672 1.17833 1.18252 1.18897 1.19146 1.19801 1.20503 1.20999 1.21308 1.22039 1.22737 1.23156 1.24002 1.24402 1.24589 1.25102 1.25740 1.25956 1.27147 1.27273 1.27510 1.28129 1.28895 1.29661 1.29903 1.30739 1.31076 1.31562 1.32308 1.32766 1.33041 1.33720 1.34497 1.35475 1.35956 1.36965 1.37838 1.38312 1.38809 1.39744 1.40321 1.40795 1.41247 1.41496 1.41993 1.42405 1.43324 1.43465 1.43730 1.44524 1.45202 1.45431 1.46182 1.47262 1.48520 1.48988 1.49397 1.49710 1.51404 1.51787 1.52637 1.53225 1.54156 1.54547 1.55109 1.55624 1.55970 1.56385 1.56951 1.58013 1.58907 1.59158 1.60068 1.60772 1.62167 1.63217 1.63639 1.65176 1.65504 1.66275 1.67342 1.68703 1.70379 1.71164 1.71599 1.72221 1.73190 1.73668 1.74454 1.75275 1.76502 1.77120 1.78268 1.80669 1.82305 1.83078 1.83849 1.84549 1.85933 1.86458 1.87289 1.88782 1.89086 1.89574 1.90574 1.91510 1.91945 1.93272 1.94030 1.95280 1.95775 1.96462 1.97358 1.98715 1.99522 2.00898 2.01542 2.02728 2.04426 2.04881 2.05966 2.06335 2.06615 2.07278 2.07610 2.07873 2.09403 2.09809 2.10449 2.11254 2.13041 2.13094 2.15009 2.15808 2.17453 2.18243 2.18356 2.20183 2.21883 2.23660 2.24593 2.27214 2.28526 2.29174 2.29958 2.31427 2.35425 2.35609 2.37043 2.38703 2.39720 2.40475 2.41122 2.43212 2.44661 2.46131 2.48235 2.48563 2.50424 2.51841 2.52434 2.53465 2.54575 2.57125 2.58981 2.60629 2.61878 2.62294 2.63274 2.64416 2.66637 2.67107 2.69048 2.69845 2.71018 2.71777 2.72569 2.76781 2.77153 2.77732 2.78910 2.79348 2.79434 2.79674 2.80540 2.81458 2.82289 2.83140 2.83858 2.84442 2.84891 2.85226 2.86099 2.86499 2.87119 2.87434 2.88600 2.89182 2.90039 2.90818 2.91248 2.92037 2.92283 2.92606 2.93436 2.94243 2.94664 2.95770 2.96633 2.98314 2.99087 2.99749 3.00334 3.00912 3.01254 3.02272 3.03769 3.05240 3.05663 3.07004 3.07449 3.09326 3.09957 3.10311 3.13598 3.13990 3.15664 3.17392 3.17905 3.18253 3.18606 3.19313 3.20465 3.21147 3.22190 3.22929 3.23909 3.24368 3.24715 3.25247 3.26255 3.26800 3.27950 3.28689 3.29349 3.30186 3.31050 3.31903 3.32312 3.33258 3.33735 3.33958 3.34880 3.35346 3.36719 3.37933 3.38767 3.39255 3.40016 3.41345 3.42469 3.42984 3.45149 3.46268 3.46460 3.47491 3.47598 3.47798 3.48510 3.49393 3.51407 3.51970 3.53527 3.53721 3.54805 3.55220 3.56900 3.57691 3.59123 3.59531 3.61941 3.62828 3.64182 3.65656 3.66646 3.67791 3.68136 3.69079 3.69512 3.71386 3.72140 3.72845 3.75690 3.76425 3.78497 3.78747 3.79566 3.80856 3.82189 3.84484 3.85583 3.86780 3.88807 3.89278 3.89595 3.90208 3.92219 3.94935 3.95662 3.97412 3.98705 3.99153 4.01382 4.04064 4.05470 4.05994 4.07805 4.09052 4.09746 4.11308 4.11589 4.12841 4.13851 4.15521 4.16279 4.16408 4.18506 4.20961 4.21456 4.24218 4.24672 4.25354 4.25612 4.26573 4.27644 4.28116 4.28348 4.29194 4.29877 4.30436 4.30638 4.31115 4.31957 4.32460 4.32659 4.33737 4.34079 4.34955 4.35362 4.36091 4.37176 4.37853 4.37935 4.38171 4.38892 4.39601 4.41212 4.41555 4.42777 4.43178 4.44528 4.44909 4.45451 4.46602 4.47318 4.48363 4.48587 4.50436 4.51139 4.51538 4.52825 4.53042 4.53655 4.53958 4.55625 4.58929 4.60330 4.60793 4.61630 4.62536 4.63055 4.64087 4.65601 4.66141 4.68193 4.71454 4.71866 4.74416 4.75443 4.77972 4.78383 4.79625 4.81128 4.82603 4.83849 4.84406 4.88063 4.89711 4.92763 4.93899 4.99317 5.00687 5.02070 5.03719 5.05523 5.09041 5.13760 5.22357 5.23040 5.27113 5.30386 5.33726 5.34991 5.37999 5.40512 5.46200 5.47962 5.60025 5.65493 5.70546 5.74940 5.76552 5.76813 5.77466 5.77977 5.79697 5.81116 5.82617 5.83205 5.84161 5.88457 5.91604 5.94554 5.95002 5.97237 6.03598 6.05000 6.13907 6.19326 6.24461 6.29212 6.56202 6.60147 6.78499 7.04615 7.09325 7.11755 7.12411 7.14668 7.16046 7.19139 7.19996 7.21094 7.22205 7.24328 7.29400 7.30241 7.31089 7.32208 7.33025 7.34622 7.34907 7.35809 7.37376 7.38684 7.39787 7.42461 7.43439 7.43776 7.44325 7.44367 7.44866 7.46580 7.48606 7.50947 7.52781 7.54524 7.55597 7.58470 7.60997 7.64224 7.65254 7.66593 7.69366 7.69811 7.76925 7.78377 7.84073 7.84914 7.86998 7.89104 7.90699 7.93503 7.94923 7.96110 7.98371 7.99229 8.05124 8.05897 8.06777 8.08576 8.09538 8.10377 8.13952 8.21665 8.23077 8.28510 8.30768 8.31785 8.32723 8.35554 8.37265 8.45273 8.47587 8.48988 8.51357 8.61022 8.62766 8.82423 9.38726 10.17949 10.39564 10.42339 10.44069 10.44961 10.52591 10.55012 10.60058 10.69878 10.73875 10.79560 10.88860 10.93885 11.04673 11.11411 11.25782 11.35668 11.54832 11.71095 11.86373 24.02123 24.37501 24.40874 24.42320 24.43493 24.60831 24.95194 24.97008 25.10055 25.18970 25.21220 25.35156 25.39712 25.56014 25.77413 36.13916 36.32034 36.35269 36.39627 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.779728 -0.269360 -1.063591 -0.948690 0.530806 0.848447 0.571718 -0.389173 -0.583166 -0.773982 -0.350588 -0.299523 -0.515577 0.610493 0.559087 1.176378 -0.658072 -0.169791 -0.243212 0.132854 0.121794 0.200012 0.173252 0.133800 0.134529 0.133030 0.157380 0.164101 0.145763 0.112067 0.270981 0.153523 0.128227 0.153306 0.128607 0.152372 0.151926 -0.00000 -0.4649 -1.2558 0.2653 1.3652 -97.0780 -111.9709 -110.0249 -1.2435 1.1704 -0.7496 9.2799 -5.6129 -3.6670 -1.2435 1.1704 -0.7496 76.3373 -2.6303 -0.7681 -1.5580 -19.7955 -7.3134 -15.6819 -0.0993 1.7692 3.2118 -6298.3406 -1759.7204 -631.3849 92.1845 46.2919 -22.6356 -4.5213 9.9708 -6.1304 -1269.7922 -1178.0351 -395.6718 6.4348 -7.0646 12.4947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-11T00:00:00.000 0 Single Point ferimzone_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7386968 RMSD=7.119e-09 Dipole=-0.0098226,-0.2848757,0.455216 Quadrupole=6.4906872,-3.7460271,-2.7446601,1.714821,-1.779451,0.4387924 PG=C01 [X(C15H18N4)] 0 -0.7577990563 0.8217863113 -1.0308850608 0 0.1477542825 0.0884082912 -0.3370179132 0 1.9747830682 1.0614914304 -1.4361979392 0 2.217146593 -0.7164989725 0.1559837844 0 -2.5181191442 -0.217690535 0.3401161454 0 -2.3709402718 0.1280101341 1.6984057652 0 -2.0002946271 0.684677911 -0.7368627917 0 -3.1581763532 -1.4106444167 -0.0121160955 0 -2.8719844548 -0.7495202519 2.66505154 0 -1.694516079 1.4166348968 2.0997640997 0 -3.6469345894 -2.2746623975 0.9646687011 0 -3.5018212805 -1.9403697075 2.3087794391 0 -3.0028969911 1.4793705155 -1.5251961281 0 3.30253494 1.0794246971 -1.5997153356 0 3.5403355754 -0.6885759183 -0.0104541343 0 1.5034752249 0.163103359 -0.5697709857 0 4.139531982 0.2103983314 -0.897508267 0 3.8386172189 2.086817289 -2.5787531529 0 4.343437594 -1.6693638796 0.7987999917 0 -3.2644458863 -1.6637324976 -1.0617316493 0 -2.767847539 -0.492512555 3.7141548388 0 -0.6383675516 1.414535778 1.815154298 0 -2.1542045485 2.276095686 1.6035377132 0 -1.7562559801 1.5730119351 3.1780328237 0 -4.134913202 -3.1991312749 0.6779392543 0 -3.8790513393 -2.6030032318 3.0796184478 0 -3.7156538236 0.8148221852 -2.0257968428 0 -3.5885369975 2.1253826548 -0.8613408978 0 -2.4969725388 2.0917520511 -2.2720389488 0 5.2130458573 0.231736528 -1.0333517858 0 -0.1470181793 -0.639005636 0.3081065517 0 3.540284009 3.0936035368 -2.2746396592 0 4.92650484 2.0440364572 -2.6537671721 0 3.4050868566 1.9091319381 -3.5665301866 0 5.4129859659 -1.5769003325 0.6031941027 0 4.1620525278 -1.5094478074 1.8649831757 0 4.0270872587 -2.6899651144 0.5673998562