Gaussian 16 GINC-BELVIS10 ALCAMI Optimization ferimzone_E CONF15 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:-.2181,1.2745,.7347;.2568,.1657,.16;1.8789,-1.1607,-.6842;2.3704,1.0899,-.0949;-2.4155,.2089,.833;-2.9671,-.0028,-.4374;-1.4474,1.3177,1.0628;-2.774,-.618,1.8929;-3.8706,-1.048,-.6007;-2.5926,.8745,-1.597;-3.6715,-1.6585,1.7115;-4.2218,-1.8713,.458;-1.9629,2.5573,1.7204;3.1315,-1.3373,-1.0722;3.6252,.9075,-.4819;1.5651,.0458,-.2136;4.0639,-.3099,-.988;3.5079,-2.6865,-1.6013;4.5577,2.0711,-.3478;-2.3385,-.4461,2.8699;-4.3074,-1.2188,-1.5772;-2.7128,1.932,-1.3585;-1.5508,.7321,-1.8894;-3.2103,.6595,-2.4675;-3.9377,-2.2969,2.5432;-4.9262,-2.6778,.3021;-1.1693,3.2939,1.8245;-2.7793,2.9956,1.1415;-2.3701,2.3368,2.7097;5.0886,-.4526,-1.304;-.3078,-.6722,.0766;4.2593,-3.1559,-.9645;2.6375,-3.3364,-1.6443;3.9374,-2.609,-2.6008;5.3431,1.854,.3781;5.0492,2.2919,-1.2959;4.0171,2.954,-.017; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484594/Gau-1766994.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484594/" 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 CONF15 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 1.3361 1.2731 1.3659 1.0138 1.3231 1.3325 1.3257 1.324 1.401 1.4898 1.3913 1.3912 1.5016 1.4949 1.3859 1.0834 1.3864 1.0833 1.0907 1.0914 1.0889 1.3854 1.0818 1.082 1.0878 1.0925 1.0923 1.39 1.4973 1.3894 1.4972 1.0818 1.091 1.0871 1.0907 1.0913 1.0906 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 118.827 122.0696 121.5575 115.9985 116.5781 116.1704 120.5387 119.9702 119.4909 118.4029 120.9175 120.6796 124.2277 118.3252 117.4471 120.881 119.2811 119.8369 121.3996 119.0904 119.51 111.7246 111.6389 111.1356 106.8725 107.6825 107.5528 119.4092 120.1162 120.4746 119.9363 119.8343 120.2293 110.6088 110.9273 111.077 108.9212 108.7769 106.404 121.2372 117.5073 121.2552 121.7184 117.151 121.1304 113.6867 119.2675 127.0428 117.2523 121.343 121.4047 110.7655 110.5737 111.0193 108.503 107.1158 108.7538 110.6843 111.1099 110.4175 107.1072 108.4939 108.9256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.745 -7.0518 -0.8093 179.251 175.5767 -5.012 2.502 -178.0866 0.0364 179.8429 179.5423 0.1856 0.2704 -179.5615 -179.6631 -0.3384 -179.7522 0.3225 0.0785 -179.8469 -78.2982 101.642 101.8704 -78.1894 0.1983 179.8173 -179.9693 -0.3503 -0.2534 179.7152 179.6721 -0.3593 -51.9152 67.7012 -172.2186 128.1612 -112.2224 7.8578 0.4833 121.4613 -120.4126 -179.4605 -58.4825 59.6436 -0.3021 179.6889 -179.919 0.0721 0.152 -179.9128 -179.8164 0.1188 0.1277 -179.8073 -179.8633 0.2017 -0.0806 179.9563 -179.8798 0.1571 -116.8419 3.4793 124.284 62.9645 -176.7142 -55.9095 -0.0812 179.8818 179.7441 -0.2928 115.1078 -126.0232 -5.0465 -64.7252 54.1438 175.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1355.9883575165 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= 1.32D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.70D-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) 0.00027 0.00039 0.00085 0.00471 0.00814 0.01113 0.01433 0.01665 0.01705 0.01748 0.01877 0.02116 0.02164 0.02173 0.02224 0.02237 0.02240 0.02269 0.02273 0.02276 0.02278 0.02445 0.02615 0.03077 0.03852 0.06522 0.06941 0.07059 0.07130 0.07299 0.07406 0.07438 0.07509 0.08468 0.15228 0.15674 0.15692 0.15860 0.15964 0.15991 0.15995 0.16000 0.16002 0.16003 0.16008 0.16012 0.16025 0.16088 0.16134 0.16207 0.16719 0.16982 0.21713 0.21998 0.22421 0.22715 0.23411 0.23775 0.23934 0.24529 0.24932 0.25030 0.25157 0.25600 0.26572 0.30801 0.32082 0.32585 0.32727 0.33191 0.33817 0.34098 0.34462 0.34557 0.34607 0.34643 0.34708 0.34774 0.34900 0.35050 0.35099 0.35137 0.35216 0.35591 0.35614 0.35757 0.35788 0.35798 0.40256 0.41008 0.42980 0.43445 0.45291 0.45569 0.46697 0.47677 0.47938 0.51442 0.52402 0.54433 0.56587 0.58183 0.61285 0.69078 0.88113 -4.38668534e-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 2.56285 2.42670 2.60333 1.91993 2.52082 2.54206 2.52821 2.52122 2.66319 2.82974 2.64353 2.64259 2.85292 2.83976 2.63175 2.05019 2.63326 2.05061 2.06685 2.06702 2.06225 2.63172 2.04840 2.04892 2.06036 2.07096 2.07031 2.64153 2.84199 2.63816 2.84133 2.04522 2.06599 2.06598 2.06208 2.06595 2.06228 2.06589 2.06141 2.14281 2.11568 2.01704 2.03224 2.02524 2.10514 2.09399 2.08405 2.06563 2.10877 2.10878 2.16954 2.05891 2.05473 2.10953 2.07985 2.09377 2.11940 2.07748 2.08631 1.94095 1.94102 1.93868 1.86429 1.88799 1.88810 2.08454 2.09624 2.10240 2.09324 2.09184 2.09810 1.92493 1.92890 1.93155 1.90905 1.90665 1.86157 2.11511 2.03627 2.13180 2.12374 2.02903 2.13041 1.97743 2.08728 2.21839 2.05164 2.11474 2.11680 1.91813 1.91848 1.95166 1.87013 1.90162 1.90188 1.91564 1.95406 1.91616 1.90384 1.86792 1.90414 3.13812 -0.14210 -0.01809 3.12177 3.05982 -0.09436 0.04960 -3.10458 0.00233 -3.14109 3.12979 0.00192 0.00470 -3.13802 -3.13253 -0.00543 3.14149 -0.00480 -0.00511 3.13178 -1.29490 1.84842 1.85167 -1.28819 0.00910 -3.14139 -3.13744 -0.00475 -0.00144 3.13774 -3.13833 0.00085 -0.93819 1.13723 -3.04198 2.19859 -2.00918 0.09480 0.00251 2.11562 -2.10933 -3.14070 -1.02759 1.03065 -0.00638 3.13431 -3.13900 0.00169 0.00415 -3.13939 -3.13503 0.00462 -0.00023 -3.13986 -3.14091 0.00264 -0.00273 3.13990 3.14079 0.00024 -1.02994 1.02422 3.13902 2.10981 -2.11922 -0.00442 -0.00098 3.13958 -3.14138 -0.00082 1.02961 -3.13667 -1.01901 -2.11312 0.00379 2.12145 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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0.00017 0.00018 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00009 0.00008 0.00017 0.00017 -0.00013 -0.00017 -0.00012 -0.00021 -0.00024 -0.00019 -0.00008 -0.00008 -0.00010 -0.00009 0.00025 0.00022 0.00025 0.00026 0.00023 0.00026 2.56286 2.42669 2.60331 1.91993 2.52078 2.54210 2.52824 2.52119 2.66318 2.82973 2.64354 2.64260 2.85292 2.83977 2.63174 2.05019 2.63325 2.05061 2.06685 2.06703 2.06226 2.63173 2.04840 2.04892 2.06036 2.07096 2.07032 2.64157 2.84199 2.63813 2.84133 2.04522 2.06601 2.06598 2.06208 2.06596 2.06228 2.06589 2.06141 2.14282 2.11569 2.01707 2.03224 2.02526 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 1.94096 1.94103 1.93869 1.86428 1.88798 1.88809 2.08454 2.09624 2.10240 2.09324 2.09184 2.09810 1.92493 1.92891 1.93155 1.90906 1.90663 1.86158 2.11512 2.03628 2.13179 2.12373 2.02903 2.13043 1.97742 2.08731 2.21838 2.05164 2.11474 2.11681 1.91811 1.91851 1.95167 1.87009 1.90161 1.90190 1.91564 1.95407 1.91617 1.90381 1.86792 1.90416 3.13791 -0.14178 -0.01808 3.12174 3.06017 -0.09395 0.04946 -3.10467 0.00234 -3.14116 3.12971 0.00178 0.00467 -3.13804 -3.13244 -0.00528 3.14147 -0.00481 -0.00512 3.13179 -1.29498 1.84838 1.85158 -1.28824 0.00910 -3.14140 -3.13743 -0.00474 -0.00143 3.13776 -3.13833 0.00086 -0.93803 1.13738 -3.04183 2.19875 -2.00902 0.09496 0.00271 2.11584 -2.10911 -3.14054 -1.02741 1.03083 -0.00636 3.13433 -3.13898 0.00171 0.00414 -3.13940 -3.13504 0.00461 -0.00024 -3.13988 -3.14093 0.00262 -0.00264 3.13998 3.14096 0.00040 -1.03007 1.02406 3.13891 2.10959 -2.11946 -0.00461 -0.00106 3.13950 -3.14147 -0.00091 1.02986 -3.13644 -1.01876 -2.11286 0.00403 2.12171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001416 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.221943e-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 1.334 1.3452 1.3379 1.3342 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0937 1.0938 1.0913 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3978 1.5039 1.3961 1.5036 1.0823 1.0933 1.0933 1.0912 1.0933 1.0913 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 118.1101 122.7737 121.2193 115.568 116.4386 116.0377 120.6154 119.9769 119.4071 118.3519 120.8234 120.8242 124.3058 117.967 117.7272 120.8672 119.1665 119.9643 121.4326 119.0307 119.5365 111.2085 111.2124 111.078 106.8158 108.1738 108.1803 119.4355 120.1056 120.4589 119.934 119.8535 120.2124 110.2902 110.5178 110.6698 109.3805 109.2428 106.6603 121.1868 116.6698 122.1433 121.6813 116.255 122.0637 113.2986 119.5926 127.1043 117.5505 121.1659 121.2836 109.9008 109.9209 111.8221 107.1503 108.955 108.9698 109.7583 111.9595 109.788 109.0817 107.024 109.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 179.8009 -8.1418 -1.0365 178.8642 175.3146 -5.4066 2.842 -177.8792 0.1335 -179.9714 179.3238 0.1101 0.2692 -179.7955 -179.4805 -0.3111 179.9943 -0.2751 -0.2928 179.4379 -74.1924 105.9067 106.0931 -73.8079 0.5215 -179.9885 -179.7621 -0.2721 -0.0827 179.7794 -179.8133 0.0488 -53.7541 65.1585 -174.2924 125.9698 -115.1176 5.4316 0.144 121.2163 -120.8556 -179.9487 -58.8764 59.0517 -0.3653 179.5828 -179.8513 0.0969 0.2377 -179.8741 -179.6237 0.2645 -0.0131 -179.9009 -179.9611 0.1511 -0.1565 179.9029 179.9542 0.0136 -59.0111 58.6837 179.8526 120.8829 -121.4222 -0.2534 -0.0561 179.8845 -179.9876 -0.0471 58.9921 -179.7178 -58.3849 -121.0729 0.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316271322 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.603172 7.328751 8.219354 6.084972 8.335308 7.775764 9.481326 4.942417 0.000000 3.318067 3.722158 5.492694 5.269664 2.819366 2.161049 2.834934 4.148638 3.285518 1.093728 4.831665 4.482175 3.338892 6.620821 6.440263 4.751166 7.081368 7.645190 7.310744 4.884704 3.534627 0.000000 2.908934 2.646841 3.930828 4.185628 2.893407 2.161168 2.982785 4.203429 3.224355 1.093821 4.835871 4.438541 4.092554 5.022205 5.225001 3.440957 5.624794 5.947331 6.308171 4.964477 3.432323 1.756382 0.000000 4.390324 4.263878 5.491901 5.955380 3.441071 2.157584 4.021896 4.587465 2.627171 1.091298 4.824757 4.018245 4.866973 6.582862 6.975308 5.162920 7.295423 7.306157 8.043372 5.543197 2.361531 1.769669 1.769819 0.000000 5.522103 5.493757 6.840037 7.743026 3.408403 3.901647 4.652125 2.151487 3.397672 5.411330 1.083965 2.155207 5.293587 8.104862 8.877651 6.682457 9.087146 8.616110 10.105875 2.478246 4.291070 5.895509 5.899653 5.889130 0.000000 6.194205 5.927326 7.019545 8.251677 3.879016 3.411836 5.376264 3.391191 2.149760 4.678669 2.152834 1.084241 6.215900 8.262366 9.329210 7.067046 9.382703 8.584214 10.657162 4.290775 2.468133 5.381096 5.314630 4.685603 2.487731 0.000000 2.485551 3.840849 6.000284 4.664310 3.486739 4.431341 2.140863 4.220308 5.708628 4.495827 5.555529 6.184777 1.090297 7.020896 5.925303 4.756133 7.033513 8.388382 6.342786 4.019588 6.525827 3.895598 4.539994 5.524801 6.275212 7.251957 0.000000 3.121212 4.287754 6.543707 5.693344 2.842304 3.467720 2.147943 3.661583 4.605855 3.586107 4.763889 5.156102 1.095905 7.711527 7.009126 5.465018 7.962110 8.948564 7.623239 3.807728 5.335064 2.856462 4.046011 4.470504 5.568968 6.162020 1.784030 0.000000 3.120584 4.278384 6.503785 5.725985 2.845760 4.018925 2.149587 3.052525 5.016519 4.633602 4.300276 5.140693 1.095562 7.678949 7.035746 5.457281 7.958427 8.893311 7.680181 2.697139 5.963056 4.213227 4.957651 5.612550 4.857668 6.146147 1.782231 1.757754 0.000000 5.999868 5.114960 3.359939 3.367056 7.865118 8.061804 7.233592 8.591790 8.945012 7.677171 9.422114 9.583388 8.324581 2.165907 2.165521 3.739031 1.082283 2.779865 2.778288 8.686846 9.314708 8.088506 6.614763 8.252440 10.103794 10.374223 8.027198 9.004868 9.002178 0.000000 2.073610 1.015983 2.370320 3.230538 2.408521 2.732697 2.505766 3.125006 3.604700 3.135502 3.918784 4.117299 4.000578 3.701470 4.300241 2.034254 4.533165 4.633158 5.625735 3.556028 4.300296 3.769569 2.594223 3.964500 4.753473 5.046602 4.431303 4.566699 4.504973 5.593581 0.000000 6.146713 4.856791 2.709340 4.722285 7.000547 7.082643 7.029919 7.321450 7.468266 7.208412 7.695929 7.764650 8.436936 2.139244 4.407850 3.975187 3.251127 1.093277 5.722816 7.541434 7.805001 7.997729 6.339090 7.644722 8.178940 8.296960 8.572510 9.123141 8.885419 3.536074 4.658211 0.000000 6.166147 4.848965 2.707434 4.721271 6.972297 6.736989 7.039410 7.557130 7.119927 6.551329 7.897316 7.688449 8.470989 2.139492 4.409744 3.973749 3.254359 1.093270 5.725947 7.983163 7.244165 7.369200 5.621730 6.800643 8.549397 8.205202 8.626768 8.984303 9.087725 3.541129 4.663117 1.759376 0.000000 6.819259 5.601808 3.339724 4.789810 8.051091 8.043536 7.865579 8.594895 8.577934 7.856364 9.094081 9.084005 9.203120 2.161611 4.045253 4.437074 2.658732 1.091206 5.101795 8.836133 8.819622 8.551220 6.858834 8.242907 9.685145 9.671247 9.181087 9.842994 9.795797 2.447529 5.646258 1.777924 1.778082 0.000000 4.993911 4.935066 4.707713 2.702300 7.407273 8.015645 6.222647 8.169023 9.235825 7.638632 9.368568 9.851118 6.738576 4.405967 2.137124 3.955435 3.247959 5.722215 1.093255 7.970272 9.842639 7.600869 6.748695 8.498741 10.048258 10.843972 6.044616 7.501416 7.366671 3.535480 5.841509 6.215128 6.462436 5.794377 0.000000 6.036368 5.659344 4.780821 3.340706 8.336692 8.709942 7.314464 9.180279 9.844263 8.174575 10.259222 10.561301 8.029020 4.046743 2.163072 4.426977 2.658284 5.104022 1.091310 9.131113 10.304639 8.265734 7.164326 8.881400 10.986638 11.489457 7.433209 8.702071 8.751324 2.448011 6.458490 5.796146 5.799536 4.894741 1.779393 0.000000 5.018010 4.928800 4.708965 2.698605 7.382618 7.714698 6.234097 8.383109 8.959972 7.024460 9.537650 9.794695 6.780834 4.408038 2.137475 3.955002 3.250933 5.725090 1.093222 8.391062 9.407956 6.938190 6.082335 7.751300 10.355009 10.777837 6.119755 7.331884 7.609238 3.539732 5.847833 6.462382 6.221907 5.796813 1.757887 1.779560 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:.3169,1.4796,-.2068;-.2327,.2405,-.1661;-1.932,-1.2712,-.1925;-2.4194,1.0715,-.0219;2.5298,.4016,-.2059;2.7414,-.3168,.988;1.5974,1.5729,-.236;3.1986,.0258,-1.3757;3.6221,-1.4027,.9623;2.0393,.0799,2.2643;4.0688,-1.0615,-1.3833;4.2797,-1.7776,-.2076;2.2024,2.9466,-.3073;-3.236,-1.5484,-.1467;-3.7255,.7842,.0192;-1.5935,.0292,-.1284;-4.189,-.5313,-.0404;-3.6203,-3.0007,-.2173;-4.6609,1.9557,.1344;3.0261,.5882,-2.2873;3.7959,-1.9614,1.8762;2.2085,1.135,2.4974;.9573,-.0558,2.1794;2.3922,-.5159,3.1078;4.5754,-1.3461,-2.2984;4.9557,-2.6252,-.1989;1.4189,3.7046,-.3221;2.8612,3.1212,.5509;2.822,3.0502,-1.2049;-5.247,-.7565,-.0048;.3373,-.5925,-.2818;-3.2466,-3.4398,-1.1462;-3.1574,-3.5491,.6075;-4.702,-3.1368,-.1708;-4.5163,2.629,-.7147;-5.7057,1.642,.167;-4.4303,2.526,1.038; 0.6730891 0.2012372 0.1736432 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 1.07701164e-01 -5.13587658e-01 1.06408310e-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 0.005609467 0.011462950 0.003049040 -0.003398817 -0.007704802 -0.002692070 -0.007373185 -0.009606830 -0.001097629 -0.002699045 0.010177589 0.003960071 0.001434788 0.001000004 0.000357149 0.000580386 0.001340908 -0.002541577 -0.009022052 0.001682030 0.003043502 0.001845504 0.000399418 0.005416425 -0.002245035 -0.001227998 -0.004486602 0.000195281 0.001910072 -0.003604365 -0.001247663 -0.003064267 0.004058862 -0.003574598 -0.004055915 -0.000899602 -0.000468048 0.003790275 0.001888618 0.005869897 -0.004504880 -0.003178942 0.007642243 0.002055825 -0.001474296 -0.001201556 0.000279449 0.000425998 0.004686345 -0.000338725 -0.001298296 0.000510914 -0.003987808 -0.001542365 0.002401752 0.003728829 0.000487266 0.000602259 0.000459823 0.001016211 -0.000563818 -0.000170806 -0.001268024 0.000174238 0.001838056 0.001043845 0.002315515 -0.000252335 0.000577534 -0.001232050 -0.000652774 -0.001370446 -0.000417498 -0.000951238 0.001252067 -0.001047269 -0.001245836 -0.000204918 0.001799795 0.000895613 -0.000147430 -0.001882937 0.000447449 -0.001605988 -0.000929884 -0.001174788 0.001946965 0.000899882 -0.000151804 -0.000373068 -0.001286842 -0.002065283 -0.000445836 0.001688766 -0.000613485 0.001528397 -0.001798125 -0.000629111 0.000162317 0.001051033 0.000616164 -0.001952859 0.001521013 -0.000845792 0.001535824 0.000994522 0.000011446 -0.002115112 -0.001435179 0.001148577 0.000549333 0.011462950 0.003077081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.682926606350 -801.682927437168 -0.000000830818 -801.682927443056 -0.000000005888 -801.682927446413 -0.000000003357 -801.682927446964 -0.000000000551 -801.682927447049 -0.000000000085 -801.682927447037 0.000000000012 -801.682927447104 -0.000000000067 -801.682927447 8 7.981332043038e+02 -4.562440330053e+03 1.612861464576e+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) PT165211.500S 2024-09-11T06:11:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0.154439 -0.260253 0.044361 -0.095193 0.524134 -0.072268 -0.306613 -0.075869 -0.287660 -0.637409 -0.206900 -0.012941 -0.496279 0.355385 0.544028 -0.466967 -0.545706 -0.474014 -0.504581 0.122891 0.117189 0.156833 0.169913 0.140457 0.127027 0.125897 0.164665 0.148909 0.152948 0.117639 0.327737 0.160233 0.158366 0.156310 0.159036 0.151258 0.162997 -0.00000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97711 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48275 -0.47383 -0.45821 -0.44789 -0.43196 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 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 0.11671 0.11799 0.12529 0.12801 0.13264 0.13702 0.13996 0.14291 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17332 0.17954 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20076 0.20373 0.20946 0.21417 0.21630 0.21776 0.22274 0.22336 0.22836 0.23113 0.23277 0.23722 0.23805 0.24274 0.24628 0.25193 0.25552 0.26027 0.26059 0.26412 0.26814 0.27049 0.27158 0.27558 0.27863 0.28293 0.28576 0.28848 0.29758 0.29817 0.29998 0.30777 0.31354 0.32096 0.32344 0.32447 0.32888 0.33250 0.33964 0.34211 0.34937 0.35850 0.35984 0.36819 0.37115 0.37838 0.39117 0.39340 0.39865 0.40848 0.41300 0.41768 0.42671 0.42918 0.43978 0.44374 0.44716 0.45775 0.46662 0.47674 0.47900 0.48470 0.49006 0.49720 0.50392 0.51644 0.51844 0.53446 0.54516 0.54874 0.55516 0.56244 0.56544 0.57404 0.57959 0.58550 0.59203 0.59547 0.59827 0.60282 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65870 0.66716 0.67321 0.67543 0.68182 0.69035 0.69808 0.70215 0.70549 0.71143 0.71656 0.71990 0.73033 0.73078 0.73866 0.74407 0.74687 0.75187 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82047 0.82988 0.83228 0.83957 0.84265 0.84638 0.85900 0.86616 0.88282 0.89458 0.90120 0.90709 0.91970 0.92350 0.94139 0.94497 0.94597 0.95903 0.96595 0.97285 0.97740 0.98525 0.98989 0.99819 1.00082 1.01380 1.01614 1.01957 1.03029 1.03654 1.04446 1.05000 1.06044 1.07692 1.08413 1.10103 1.10956 1.11331 1.12629 1.15502 1.16043 1.19407 1.21548 1.22877 1.24303 1.24588 1.25592 1.27851 1.31363 1.31837 1.34055 1.34843 1.36316 1.37250 1.37666 1.37926 1.40849 1.41435 1.42790 1.43762 1.45230 1.45599 1.45796 1.47681 1.48204 1.49439 1.49743 1.50290 1.50846 1.51690 1.52192 1.54475 1.55114 1.55618 1.55906 1.56253 1.56635 1.56936 1.58067 1.58500 1.59358 1.60569 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66595 1.67325 1.68629 1.69305 1.69869 1.71229 1.72797 1.74301 1.75081 1.75346 1.76921 1.77555 1.77901 1.79420 1.80410 1.81116 1.82170 1.82730 1.82791 1.83728 1.85111 1.85700 1.88074 1.89294 1.90169 1.92301 1.92386 1.93649 1.94450 1.95233 1.95487 1.96230 1.98023 2.00329 2.01137 2.01969 2.03685 2.04338 2.05281 2.05798 2.06665 2.08001 2.10039 2.13411 2.14355 2.16161 2.17505 2.18362 2.20351 2.20644 2.22452 2.22805 2.23534 2.24789 2.25851 2.30788 2.31215 2.34021 2.35682 2.36077 2.37453 2.39081 2.40131 2.40609 2.41318 2.42518 2.45011 2.45584 2.46096 2.46961 2.47704 2.48892 2.50911 2.51372 2.52392 2.53170 2.53534 2.53611 2.54853 2.55755 2.57046 2.57637 2.58680 2.60654 2.61268 2.63185 2.63740 2.64109 2.65694 2.67195 2.67743 2.68382 2.69573 2.70084 2.71010 2.71229 2.72855 2.73256 2.74410 2.75210 2.76286 2.77168 2.78254 2.80102 2.80269 2.81892 2.82560 2.83621 2.86100 2.87242 2.88166 2.90214 2.92050 2.92596 2.93652 2.94994 2.95085 2.96184 2.96895 2.98911 3.00796 3.01967 3.02486 3.03161 3.04777 3.08697 3.11325 3.13722 3.17715 3.20123 3.20781 3.25221 3.27557 3.29720 3.35291 3.37558 3.39078 3.41663 3.45112 3.49858 3.54075 3.54492 3.57676 3.63192 3.68580 3.70299 3.77183 3.78803 3.79266 3.79640 3.80141 3.82287 3.83488 3.86401 3.86946 3.90287 3.91247 3.95005 3.97289 3.98470 4.02923 4.03770 4.04571 4.11267 4.16907 4.22445 4.24657 4.27442 4.34149 4.37463 4.44443 4.54996 4.60534 4.82204 4.84721 5.11471 5.32662 5.53180 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98751 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57836 35.61243 35.70511 35.73471 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 0.127420 -0.238451 0.024604 -0.104181 0.645661 -0.100193 -0.341255 -0.101650 -0.306695 -0.643933 -0.196540 -0.036879 -0.496747 0.384593 0.526698 -0.462374 -0.613373 -0.431128 -0.433950 0.124601 0.118798 0.160799 0.172147 0.139898 0.128515 0.127433 0.165846 0.152186 0.153451 0.115823 0.322903 0.159932 0.158704 0.138597 0.161750 0.135618 0.161372 -0.00000 1.58658722e-01 -5.25299293e-01 1.05070209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4033 -1.3352 0.2671 1.4201 -96.7429 -112.1726 -110.0955 1.1033 -1.2598 -0.7655 9.5941 -5.8356 -3.7585 1.1033 -1.2598 -0.7655 -78.8885 -3.2468 -0.6853 1.6254 -21.1434 -7.8094 16.6177 -0.2448 1.9001 -3.2983 -6292.6701 -1758.6210 -630.3045 -98.9464 -49.4415 21.8906 -4.3943 -10.6451 -6.1748 -1265.6973 -1177.9795 -395.6155 6.8689 7.4326 -13.4909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7.456E-9 6.605E-6 6.1863415,-4.5341631,-1.6521784,0.0687263,-3.1326848,-0.1783295 C01 [X(C15H18N4)] -0.1978906 -0.4575966 -0.2521833 -0.000007905 0.000005999 0.000002739 0.000010423 -0.000012069 -0.000001061 0.000021689 -0.000017852 -0.000009149 -0.000016742 -0.000017558 0.000002588 0.000001920 0.000006650 -0.000002649 0.000001474 0.000002270 0.000001621 0.000003482 -0.000006554 -0.000004865 -0.000003015 -0.000003848 0.000001267 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-0.000000727 0.000000587 0.000000818 0.000000853 0.000001535 -0.000000159 -0.000001231 -0.000000642 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:-.2196,1.309,.7945;.2597,.1959,.1858;1.8641,-1.143,-.7123;2.3918,1.1205,-.1182;-2.4186,.2063,.8828;-2.9142,-.0369,-.4139;-1.4579,1.3272,1.1341;-2.8285,-.5994,1.9503;-3.8089,-1.0963,-.5949;-2.4945,.8286,-1.5775;-3.7169,-1.6531,1.7502;-4.2079,-1.9007,.4707;-1.9795,2.5518,1.8318;3.1147,-1.3252,-1.1392;3.645,.9273,-.5449;1.57,.0747,-.2221;4.0595,-.2972,-1.072;3.449,-2.6846,-1.6889;4.5767,2.1013,-.4257;-2.4388,-.4003,2.943;-4.2002,-1.2912,-1.5881;-2.67,1.8874,-1.3666;-1.4262,.7204,-1.7861;-3.0463,.5655,-2.4815;-4.021,-2.2738,2.5851;-4.9014,-2.7166,.3008;-1.1832,3.287,1.9509;-2.8032,2.9968,1.2622;-2.3826,2.2933,2.8171;5.0745,-.4459,-1.417;-.3027,-.6469,.1108;3.2716,-3.4481,-.9268;2.7958,-2.9153,-2.5347;4.4881,-2.7453,-2.0164;4.6478,2.412,.6201;5.5761,1.8687,-.7974;4.1756,2.9505,-.9853; Gaussian 16 GINC-BELVIS10 ALCAMI Optimization ferimzone_E CONF15 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:-.2196,1.309,.7945;.2597,.1959,.1858;1.8641,-1.143,-.7123;2.3918,1.1205,-.1182;-2.4186,.2063,.8828;-2.9142,-.0369,-.4139;-1.4579,1.3272,1.1341;-2.8285,-.5994,1.9503;-3.8089,-1.0963,-.5949;-2.4945,.8286,-1.5775;-3.7169,-1.6531,1.7502;-4.2079,-1.9007,.4707;-1.9795,2.5518,1.8318;3.1147,-1.3252,-1.1392;3.645,.9273,-.5449;1.57,.0747,-.2221;4.0595,-.2972,-1.072;3.449,-2.6846,-1.6889;4.5767,2.1013,-.4257;-2.4388,-.4003,2.943;-4.2002,-1.2912,-1.5881;-2.67,1.8874,-1.3666;-1.4262,.7204,-1.7861;-3.0463,.5655,-2.4815;-4.021,-2.2738,2.5851;-4.9014,-2.7166,.3008;-1.1832,3.287,1.9509;-2.8032,2.9968,1.2622;-2.3826,2.2933,2.8171;5.0745,-.4459,-1.417;-.3027,-.6469,.1108;3.2716,-3.4481,-.9268;2.7958,-2.9153,-2.5347;4.4881,-2.7454,-2.0164;4.6478,2.412,.6201;5.5761,1.8687,-.7974;4.1756,2.9505,-.9853; Optimization ferimzone_E CONF15 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 1.334 1.3452 1.3379 1.3342 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0937 1.0938 1.0913 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3978 1.5039 1.3961 1.5036 1.0823 1.0933 1.0933 1.0912 1.0933 1.0913 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 118.1101 122.7737 121.2193 115.568 116.4386 116.0377 120.6154 119.9769 119.4071 118.3519 120.8234 120.8242 124.3058 117.967 117.7272 120.8672 119.1665 119.9643 121.4326 119.0307 119.5365 111.2085 111.2124 111.078 106.8158 108.1738 108.1803 119.4355 120.1056 120.4589 119.934 119.8535 120.2124 110.2902 110.5178 110.6698 109.3805 109.2428 106.6603 121.1868 116.6698 122.1433 121.6813 116.255 122.0637 113.2986 119.5926 127.1043 117.5505 121.1659 121.2836 109.9008 109.9209 111.8221 107.1503 108.955 108.9698 109.7583 111.9595 109.788 109.0817 107.024 109.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 179.8009 -8.1418 -1.0365 178.8642 175.3146 -5.4066 2.842 -177.8792 0.1335 -179.9714 179.3238 0.1101 0.2692 -179.7955 -179.4805 -0.3111 179.9943 -0.2751 -0.2928 179.4379 -74.1924 105.9067 106.0931 -73.8079 0.5215 -179.9885 -179.7621 -0.2721 -0.0827 179.7794 -179.8133 0.0488 -53.7541 65.1585 -174.2924 125.9698 -115.1176 5.4316 0.144 121.2163 -120.8556 -179.9487 -58.8764 59.0517 -0.3653 179.5828 -179.8513 0.0969 0.2377 -179.8741 -179.6237 0.2645 -0.0131 -179.9009 -179.9611 0.1511 -0.1565 179.9029 179.9542 0.0136 -59.0111 58.6837 179.8526 120.8829 -121.4222 -0.2534 -0.0561 179.8845 -179.9876 -0.0471 58.9921 -179.7178 -58.3849 -121.0729 0.2173 121.5501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00426 0.00609 0.00917 0.01280 0.01559 0.01639 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 0.05493 0.05630 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 0.13468 0.14097 0.14193 0.14541 0.14644 0.14660 0.14874 0.15127 0.17212 0.17590 0.18707 0.19211 0.19327 0.19505 0.19812 0.20391 0.20702 0.21651 0.22043 0.22161 0.23641 0.24732 0.28659 0.29936 0.30292 0.30754 0.31363 0.31740 0.32531 0.32906 0.33069 0.33283 0.33306 0.33511 0.33636 0.33783 0.34186 0.34289 0.34379 0.34428 0.34484 0.35284 0.35432 0.35518 0.35695 0.35898 0.36191 0.37961 0.41095 0.42892 0.44324 0.45272 0.46094 0.46207 0.46451 0.47312 0.50126 0.50804 0.54220 0.58496 0.74146 Angle between quadratic step and forces= 77.15 degrees. 1 2 0.00036902 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.56285 2.42670 2.60333 1.91993 2.52082 2.54206 2.52821 2.52122 2.66319 2.82974 2.64353 2.64259 2.85292 2.83976 2.63175 2.05019 2.63326 2.05061 2.06685 2.06702 2.06225 2.63172 2.04840 2.04892 2.06036 2.07096 2.07031 2.64153 2.84199 2.63816 2.84133 2.04522 2.06599 2.06598 2.06208 2.06595 2.06228 2.06589 2.06141 2.14281 2.11568 2.01704 2.03224 2.02524 2.10514 2.09399 2.08405 2.06563 2.10877 2.10878 2.16954 2.05891 2.05473 2.10953 2.07985 2.09377 2.11940 2.07748 2.08631 1.94095 1.94102 1.93868 1.86429 1.88799 1.88810 2.08454 2.09624 2.10240 2.09324 2.09184 2.09810 1.92493 1.92890 1.93155 1.90905 1.90665 1.86157 2.11511 2.03627 2.13180 2.12374 2.02903 2.13041 1.97743 2.08728 2.21839 2.05164 2.11474 2.11680 1.91813 1.91848 1.95166 1.87013 1.90162 1.90188 1.91564 1.95406 1.91616 1.90384 1.86792 1.90414 3.13812 -0.14210 -0.01809 3.12177 3.05982 -0.09436 0.04960 -3.10458 0.00233 -3.14109 3.12979 0.00192 0.00470 -3.13802 -3.13253 -0.00543 3.14149 -0.00480 -0.00511 3.13178 -1.29490 1.84842 1.85167 -1.28819 0.00910 -3.14139 -3.13744 -0.00475 -0.00144 3.13774 -3.13833 0.00085 -0.93819 1.13723 -3.04198 2.19859 -2.00918 0.09480 0.00251 2.11562 -2.10933 -3.14070 -1.02759 1.03065 -0.00638 3.13431 -3.13900 0.00169 0.00415 -3.13939 -3.13503 0.00462 -0.00023 -3.13986 -3.14091 0.00264 -0.00273 3.13990 3.14079 0.00024 -1.02994 1.02422 3.13902 2.10981 -2.11922 -0.00442 -0.00098 3.13958 -3.14138 -0.00082 1.02961 -3.13667 -1.01901 -2.11312 0.00379 2.12145 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00028 0.00042 -0.00002 -0.00005 0.00051 0.00057 -0.00015 -0.00009 0.00001 0.00000 -0.00006 -0.00012 -0.00003 -0.00002 0.00006 0.00013 -0.00004 -0.00002 -0.00002 -0.00000 -0.00007 -0.00003 -0.00009 -0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00034 0.00034 0.00034 0.00036 0.00036 0.00036 0.00034 0.00037 0.00038 0.00030 0.00034 0.00035 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 0.00007 0.00009 0.00008 0.00023 0.00022 0.00021 0.00022 0.00022 0.00020 -0.00007 -0.00006 -0.00008 -0.00007 0.00025 0.00020 0.00022 0.00026 0.00021 0.00023 0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00008 0.00005 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00005 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00028 0.00042 -0.00002 -0.00005 0.00051 0.00057 -0.00015 -0.00009 0.00001 0.00000 -0.00006 -0.00012 -0.00003 -0.00002 0.00006 0.00013 -0.00004 -0.00002 -0.00002 -0.00000 -0.00007 -0.00003 -0.00009 -0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00034 0.00034 0.00034 0.00036 0.00036 0.00036 0.00034 0.00037 0.00038 0.00030 0.00034 0.00035 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 0.00007 0.00009 0.00008 0.00023 0.00022 0.00021 0.00022 0.00022 0.00020 -0.00007 -0.00006 -0.00008 -0.00007 0.00025 0.00020 0.00022 0.00026 0.00021 0.00023 2.56286 2.42669 2.60330 1.91992 2.52075 2.54214 2.52826 2.52116 2.66318 2.82973 2.64354 2.64260 2.85292 2.83977 2.63174 2.05019 2.63325 2.05061 2.06684 2.06703 2.06226 2.63173 2.04840 2.04892 2.06036 2.07095 2.07032 2.64159 2.84200 2.63811 2.84133 2.04522 2.06599 2.06599 2.06208 2.06596 2.06228 2.06588 2.06142 2.14283 2.11569 2.01708 2.03224 2.02526 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 1.94096 1.94104 1.93868 1.86428 1.88798 1.88809 2.08455 2.09624 2.10240 2.09324 2.09184 2.09810 1.92492 1.92892 1.93154 1.90907 1.90662 1.86158 2.11512 2.03630 2.13176 2.12373 2.02903 2.13043 1.97740 2.08734 2.21837 2.05164 2.11473 2.11682 1.91814 1.91849 1.95167 1.87011 1.90163 1.90186 1.91565 1.95406 1.91617 1.90380 1.86794 1.90416 3.13783 -0.14168 -0.01811 3.12172 3.06033 -0.09379 0.04945 -3.10467 0.00234 -3.14109 3.12973 0.00180 0.00467 -3.13804 -3.13246 -0.00530 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 -0.93784 1.13757 -3.04164 2.19895 -2.00882 0.09516 0.00285 2.11600 -2.10895 -3.14039 -1.02725 1.03099 -0.00636 3.13434 -3.13897 0.00172 0.00414 -3.13940 -3.13503 0.00461 -0.00024 -3.13988 -3.14094 0.00261 -0.00265 3.13996 3.14088 0.00031 -1.02971 1.02445 3.13923 2.11002 -2.11900 -0.00422 -0.00105 3.13952 -3.14146 -0.00089 1.02985 -3.13647 -1.01879 -2.11286 0.00400 2.12168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001614 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.838463e-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 1.334 1.3452 1.3379 1.3342 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0937 1.0938 1.0913 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3978 1.5039 1.3961 1.5036 1.0823 1.0933 1.0933 1.0912 1.0933 1.0913 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 118.1101 122.7737 121.2193 115.568 116.4386 116.0377 120.6154 119.9769 119.4071 118.3519 120.8234 120.8242 124.3058 117.967 117.7272 120.8672 119.1665 119.9643 121.4326 119.0307 119.5365 111.2085 111.2124 111.078 106.8158 108.1738 108.1803 119.4355 120.1056 120.4589 119.934 119.8535 120.2124 110.2902 110.5178 110.6698 109.3805 109.2428 106.6603 121.1868 116.6698 122.1433 121.6813 116.255 122.0637 113.2986 119.5926 127.1043 117.5505 121.1659 121.2836 109.9008 109.9209 111.8221 107.1503 108.955 108.9698 109.7583 111.9595 109.788 109.0817 107.024 109.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 179.8009 -8.1418 -1.0365 178.8642 175.3146 -5.4066 2.842 -177.8792 0.1335 -179.9714 179.3238 0.1101 0.2692 -179.7955 -179.4805 -0.3111 179.9943 -0.2751 -0.2928 179.4379 -74.1924 105.9067 106.0931 -73.8079 0.5215 -179.9885 -179.7621 -0.2721 -0.0827 179.7794 -179.8133 0.0488 -53.7541 65.1585 -174.2924 125.9698 -115.1176 5.4316 0.144 121.2163 -120.8556 -179.9487 -58.8764 59.0517 -0.3653 179.5828 -179.8513 0.0969 0.2377 -179.8741 -179.6237 0.2645 -0.0131 -179.9009 -179.9611 0.1511 -0.1565 179.9029 179.9542 0.0136 -59.0111 58.6837 179.8526 120.8829 -121.4222 -0.2534 -0.0561 179.8845 -179.9876 -0.0471 58.9921 -179.7178 -58.3849 -121.0729 0.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1349.7945036070 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 -0.0317698807 0.000000 1.356202 0.000000 3.553156 2.274502 0.000000 2.772815 2.343752 2.398957 0.000000 2.461491 2.767510 4.765091 4.997769 0.000000 3.245382 3.238481 4.913734 5.438875 1.409297 0.000000 1.284155 2.264837 4.532900 4.053638 1.497435 2.525450 0.000000 3.432765 3.644577 5.422622 5.872687 1.398894 2.431687 2.501263 0.000000 4.538596 4.339718 5.674408 6.602331 2.411101 1.398399 3.793407 2.772406 0.000000 3.321455 3.330916 4.861373 5.107921 2.538834 1.509703 2.945479 3.820455 2.529479 0.000000 4.681653 4.656121 6.121354 6.964196 2.428053 2.817691 3.790028 1.392661 2.412037 4.327367 0.000000 5.129612 4.943305 6.232329 7.282199 2.794808 2.435086 4.292025 2.405258 1.393462 3.818319 1.392646 0.000000 2.391072 3.643219 5.907324 4.995918 2.567963 3.552175 1.502735 3.265706 4.748045 3.854543 4.550378 5.161655 0.000000 4.668650 3.495764 1.333958 2.747091 6.086944 6.207533 5.754336 6.737417 6.948724 6.024417 7.424701 7.519466 7.057477 0.000000 4.107988 3.539643 2.736026 1.337870 6.270981 6.631025 5.386979 7.103732 7.723885 6.226505 8.131621 8.408122 6.318426 2.389172 0.000000 2.399974 1.377623 1.345200 1.334175 4.140837 4.489685 3.546338 4.951760 5.517480 4.350320 5.901333 6.145349 4.790910 2.277480 2.266489 0.000000 4.937099 4.032803 2.380031 2.387619 6.785271 7.009530 6.160188 7.527913 7.923246 6.669144 8.383008 8.561536 7.281313 1.397839 1.396056 2.656751 0.000000 5.964495 4.688645 2.417051 4.250090 7.028462 7.009024 6.938450 7.549720 7.509781 6.905045 8.015057 7.994106 8.323615 1.503916 3.793741 3.646328 2.540208 0.000000 5.012185 4.758260 4.238678 2.414607 7.364601 7.790163 6.280906 8.232643 8.976216 7.276577 9.360234 9.694776 6.948580 3.793145 1.503569 3.631721 2.537384 5.076640 0.000000 3.530232 3.903822 5.694523 5.917691 2.147842 3.409846 2.686733 1.084915 3.857298 4.684909 2.150775 3.390172 3.187596 6.954216 7.137308 5.129697 7.639284 7.831906 8.174605 0.000000 5.318177 5.024884 6.129033 7.171634 3.394409 2.146115 4.667614 3.857518 1.085134 2.720872 3.392431 2.147116 5.603172 7.328751 8.219354 6.084972 8.335308 7.775764 9.481326 4.942417 0.000000 3.318067 3.722158 5.492694 5.269664 2.819366 2.161049 2.834934 4.148638 3.285518 1.093728 4.831665 4.482175 3.338892 6.620821 6.440263 4.751166 7.081368 7.645190 7.310744 4.884704 3.534627 0.000000 2.908934 2.646841 3.930828 4.185628 2.893407 2.161168 2.982785 4.203429 3.224355 1.093821 4.835871 4.438541 4.092554 5.022205 5.225001 3.440957 5.624794 5.947331 6.308171 4.964477 3.432323 1.756382 0.000000 4.390324 4.263878 5.491901 5.955380 3.441071 2.157584 4.021896 4.587465 2.627171 1.091298 4.824757 4.018245 4.866973 6.582862 6.975308 5.162920 7.295423 7.306157 8.043372 5.543197 2.361531 1.769669 1.769819 0.000000 5.522103 5.493757 6.840037 7.743026 3.408403 3.901647 4.652125 2.151487 3.397672 5.411330 1.083965 2.155207 5.293587 8.104862 8.877651 6.682457 9.087146 8.616110 10.105875 2.478246 4.291070 5.895509 5.899653 5.889130 0.000000 6.194205 5.927326 7.019545 8.251677 3.879016 3.411836 5.376264 3.391191 2.149760 4.678669 2.152834 1.084241 6.215900 8.262366 9.329210 7.067046 9.382703 8.584214 10.657162 4.290775 2.468133 5.381096 5.314630 4.685603 2.487731 0.000000 2.485551 3.840849 6.000284 4.664310 3.486739 4.431341 2.140863 4.220308 5.708628 4.495827 5.555529 6.184777 1.090297 7.020896 5.925303 4.756133 7.033513 8.388382 6.342786 4.019588 6.525827 3.895598 4.539994 5.524801 6.275212 7.251957 0.000000 3.121212 4.287754 6.543707 5.693344 2.842304 3.467720 2.147943 3.661583 4.605855 3.586107 4.763889 5.156102 1.095905 7.711527 7.009126 5.465018 7.962110 8.948564 7.623239 3.807728 5.335064 2.856462 4.046011 4.470504 5.568968 6.162020 1.784030 0.000000 3.120584 4.278384 6.503785 5.725985 2.845760 4.018925 2.149587 3.052525 5.016519 4.633602 4.300276 5.140693 1.095562 7.678949 7.035746 5.457281 7.958427 8.893311 7.680181 2.697139 5.963056 4.213227 4.957651 5.612550 4.857668 6.146147 1.782231 1.757754 0.000000 5.999868 5.114960 3.359939 3.367056 7.865118 8.061804 7.233592 8.591790 8.945012 7.677171 9.422114 9.583388 8.324581 2.165907 2.165521 3.739031 1.082283 2.779865 2.778288 8.686846 9.314708 8.088506 6.614763 8.252440 10.103794 10.374223 8.027198 9.004868 9.002178 0.000000 2.073610 1.015983 2.370320 3.230538 2.408521 2.732697 2.505766 3.125006 3.604700 3.135502 3.918784 4.117299 4.000578 3.701470 4.300241 2.034254 4.533165 4.633158 5.625735 3.556028 4.300296 3.769569 2.594223 3.964500 4.753473 5.046602 4.431303 4.566699 4.504973 5.593581 0.000000 6.146713 4.856791 2.709340 4.722285 7.000547 7.082643 7.029919 7.321450 7.468266 7.208412 7.695929 7.764650 8.436936 2.139244 4.407850 3.975187 3.251127 1.093277 5.722816 7.541434 7.805001 7.997729 6.339090 7.644722 8.178940 8.296960 8.572510 9.123141 8.885419 3.536074 4.658211 0.000000 6.166147 4.848965 2.707434 4.721271 6.972297 6.736989 7.039410 7.557130 7.119927 6.551329 7.897316 7.688449 8.470989 2.139492 4.409744 3.973749 3.254359 1.093270 5.725947 7.983163 7.244165 7.369200 5.621730 6.800643 8.549397 8.205202 8.626768 8.984303 9.087725 3.541129 4.663117 1.759376 0.000000 6.819259 5.601808 3.339724 4.789810 8.051091 8.043536 7.865579 8.594895 8.577934 7.856364 9.094081 9.084005 9.203120 2.161611 4.045253 4.437074 2.658732 1.091206 5.101795 8.836133 8.819622 8.551220 6.858834 8.242907 9.685145 9.671247 9.181087 9.842994 9.795797 2.447529 5.646258 1.777924 1.778082 0.000000 4.993911 4.935066 4.707713 2.702300 7.407273 8.015645 6.222647 8.169023 9.235825 7.638632 9.368568 9.851118 6.738576 4.405967 2.137124 3.955435 3.247959 5.722215 1.093255 7.970272 9.842639 7.600869 6.748695 8.498741 10.048258 10.843972 6.044616 7.501416 7.366671 3.535480 5.841509 6.215128 6.462436 5.794377 0.000000 6.036368 5.659344 4.780821 3.340706 8.336692 8.709942 7.314464 9.180279 9.844263 8.174575 10.259222 10.561301 8.029020 4.046743 2.163072 4.426977 2.658284 5.104022 1.091310 9.131113 10.304639 8.265734 7.164326 8.881400 10.986638 11.489457 7.433209 8.702071 8.751324 2.448011 6.458490 5.796146 5.799536 4.894741 1.779393 0.000000 5.018010 4.928800 4.708965 2.698605 7.382618 7.714698 6.234097 8.383109 8.959972 7.024460 9.537650 9.794695 6.780834 4.408038 2.137475 3.955002 3.250933 5.725090 1.093222 8.391062 9.407956 6.938190 6.082335 7.751300 10.355009 10.777837 6.119755 7.331884 7.609238 3.539732 5.847833 6.462382 6.221907 5.796813 1.757887 1.779560 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:.3169,1.4796,-.2068;-.2327,.2405,-.1661;-1.932,-1.2712,-.1925;-2.4194,1.0715,-.0219;2.5298,.4016,-.2059;2.7414,-.3168,.988;1.5974,1.5729,-.236;3.1986,.0258,-1.3757;3.6221,-1.4027,.9623;2.0393,.0799,2.2643;4.0688,-1.0615,-1.3833;4.2797,-1.7776,-.2076;2.2024,2.9466,-.3073;-3.236,-1.5484,-.1467;-3.7255,.7842,.0192;-1.5935,.0292,-.1284;-4.189,-.5313,-.0404;-3.6203,-3.0007,-.2173;-4.6609,1.9557,.1344;3.0261,.5882,-2.2873;3.7959,-1.9614,1.8762;2.2085,1.135,2.4974;.9573,-.0558,2.1794;2.3922,-.5159,3.1078;4.5754,-1.3461,-2.2984;4.9557,-2.6252,-.1989;1.4189,3.7046,-.3221;2.8612,3.1212,.5509;2.822,3.0502,-1.2049;-5.247,-.7565,-.0048;.3373,-.5925,-.2818;-3.2466,-3.4398,-1.1462;-3.1574,-3.5491,.6075;-4.702,-3.1368,-.1708;-4.5163,2.629,-.7147;-5.7057,1.642,.167;-4.4303,2.526,1.038; 0.6730891 0.2012372 0.1736432 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 -801.682927447031 -801.682927447 1 7.981332053969e+02 -4.562440326552e+03 1.612861459982e+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. 103 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 7.53D-09 1.00D-05. 30 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 9.67D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.16D-14 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 691 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. 284.039 -6.558 215.944 -11.551 -0.757 161.250 376.823 -12.827 330.907 -20.050 -4.765 263.327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53293.500S 2024-09-11T08:03:26.000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97711 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48275 -0.47383 -0.45821 -0.44789 -0.43196 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 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 0.11671 0.11798 0.12529 0.12801 0.13264 0.13702 0.13996 0.14291 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17332 0.17954 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20076 0.20373 0.20946 0.21417 0.21630 0.21776 0.22274 0.22336 0.22836 0.23113 0.23277 0.23722 0.23805 0.24274 0.24628 0.25193 0.25552 0.26027 0.26059 0.26412 0.26814 0.27049 0.27158 0.27558 0.27863 0.28293 0.28576 0.28848 0.29758 0.29817 0.29998 0.30777 0.31354 0.32096 0.32344 0.32447 0.32888 0.33250 0.33964 0.34211 0.34937 0.35850 0.35984 0.36819 0.37115 0.37838 0.39117 0.39340 0.39865 0.40848 0.41300 0.41768 0.42671 0.42918 0.43978 0.44374 0.44716 0.45775 0.46662 0.47674 0.47900 0.48470 0.49006 0.49720 0.50392 0.51644 0.51844 0.53446 0.54516 0.54874 0.55516 0.56244 0.56544 0.57404 0.57959 0.58550 0.59203 0.59547 0.59827 0.60282 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65870 0.66716 0.67321 0.67543 0.68182 0.69035 0.69808 0.70215 0.70549 0.71143 0.71656 0.71990 0.73033 0.73078 0.73866 0.74407 0.74687 0.75187 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82047 0.82988 0.83228 0.83957 0.84265 0.84638 0.85900 0.86616 0.88282 0.89458 0.90120 0.90709 0.91970 0.92350 0.94139 0.94497 0.94597 0.95903 0.96595 0.97285 0.97740 0.98525 0.98989 0.99819 1.00082 1.01380 1.01614 1.01957 1.03029 1.03654 1.04446 1.05000 1.06044 1.07692 1.08413 1.10103 1.10956 1.11331 1.12629 1.15502 1.16043 1.19407 1.21548 1.22877 1.24303 1.24588 1.25592 1.27851 1.31363 1.31837 1.34055 1.34843 1.36316 1.37250 1.37666 1.37926 1.40849 1.41435 1.42790 1.43762 1.45230 1.45599 1.45796 1.47681 1.48204 1.49439 1.49743 1.50290 1.50846 1.51690 1.52192 1.54475 1.55114 1.55618 1.55906 1.56253 1.56635 1.56936 1.58067 1.58500 1.59358 1.60569 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66595 1.67325 1.68629 1.69305 1.69869 1.71229 1.72797 1.74301 1.75081 1.75346 1.76921 1.77555 1.77901 1.79420 1.80410 1.81116 1.82170 1.82730 1.82791 1.83728 1.85111 1.85700 1.88074 1.89294 1.90169 1.92301 1.92386 1.93649 1.94450 1.95233 1.95487 1.96230 1.98023 2.00329 2.01137 2.01969 2.03685 2.04338 2.05281 2.05798 2.06665 2.08001 2.10039 2.13411 2.14355 2.16161 2.17505 2.18362 2.20351 2.20644 2.22452 2.22805 2.23534 2.24789 2.25851 2.30788 2.31215 2.34021 2.35682 2.36077 2.37453 2.39081 2.40131 2.40609 2.41318 2.42518 2.45011 2.45584 2.46096 2.46961 2.47704 2.48892 2.50911 2.51372 2.52392 2.53170 2.53534 2.53611 2.54853 2.55755 2.57046 2.57637 2.58680 2.60654 2.61268 2.63185 2.63740 2.64109 2.65694 2.67195 2.67743 2.68382 2.69573 2.70084 2.71010 2.71229 2.72855 2.73256 2.74410 2.75210 2.76286 2.77168 2.78254 2.80102 2.80269 2.81892 2.82560 2.83621 2.86100 2.87242 2.88166 2.90214 2.92050 2.92596 2.93652 2.94994 2.95085 2.96184 2.96895 2.98911 3.00796 3.01967 3.02486 3.03161 3.04777 3.08697 3.11325 3.13722 3.17715 3.20123 3.20781 3.25221 3.27557 3.29720 3.35291 3.37558 3.39078 3.41663 3.45112 3.49858 3.54075 3.54492 3.57676 3.63192 3.68580 3.70299 3.77183 3.78803 3.79266 3.79640 3.80141 3.82287 3.83488 3.86401 3.86946 3.90287 3.91247 3.95005 3.97289 3.98470 4.02923 4.03770 4.04571 4.11267 4.16907 4.22445 4.24657 4.27442 4.34149 4.37463 4.44443 4.54996 4.60534 4.82204 4.84721 5.11471 5.32662 5.53180 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98751 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57836 35.61243 35.70511 35.73471 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 0.127421 -0.238451 0.024604 -0.104181 0.645661 -0.100194 -0.341255 -0.101650 -0.306695 -0.643933 -0.196540 -0.036879 -0.496747 0.384593 0.526698 -0.462374 -0.613373 -0.431128 -0.433950 0.124601 0.118799 0.160799 0.172147 0.139898 0.128515 0.127433 0.165846 0.152186 0.153451 0.115823 0.322903 0.159932 0.158704 0.138597 0.161750 0.135618 0.161372 -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 0.127421 0.084452 0.024604 -0.104181 0.645661 -0.100194 -0.341255 0.022951 -0.187896 -0.171088 -0.068025 0.090554 -0.025265 0.384593 0.526698 -0.462374 -0.497551 0.026105 0.024790 -0.00000 1.58657349e-01 -5.25298075e-01 1.05069893e-01 2.84039224e+02 -6.55832098e+00 2.15944046e+02 -1.15511393e+01 -7.57157330e-01 1.61249630e+02 0.0004 0.0004 0.0006 2.7220 3.3547 5.1785 24.5263 30.2483 43.8413 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 24.5222 30.2459 43.8409 59.7991 64.4484 74.6862 105.1372 114.1112 156.0181 168.5691 170.4966 181.0484 211.0253 217.7129 235.5300 262.7014 304.4673 341.5903 349.8226 398.2088 418.5723 474.2895 489.5559 536.6662 549.0737 563.8443 565.4011 576.1475 582.1813 626.2104 639.9039 653.6996 714.9907 747.0670 763.6572 779.0137 806.7683 824.3556 832.4782 883.7758 958.2276 961.8476 977.1173 1001.4889 1008.6039 1014.2441 1025.5213 1042.8269 1047.2605 1053.1010 1059.6415 1064.1737 1066.3508 1076.7738 1101.4792 1156.1643 1178.4221 1194.4681 1204.4776 1223.0343 1267.1253 1295.8726 1305.8148 1322.2135 1363.7696 1372.8453 1403.9803 1407.6897 1414.0288 1424.1145 1467.1845 1474.7528 1475.1568 1476.0115 1477.0265 1478.6253 1488.1545 1489.2593 1496.4074 1498.0805 1516.6947 1558.0217 1599.4966 1608.4516 1615.9425 1640.0709 1678.6164 3010.4446 3027.3602 3033.0350 3033.2919 3055.0847 3079.0390 3091.6770 3092.4190 3105.7997 3114.2148 3114.6498 3121.4166 3155.2603 3161.4073 3173.3794 3187.4135 3191.2934 3512.0577 4.0411 3.7496 4.7792 1.0908 3.1803 1.0781 3.9415 1.1516 3.7178 3.0516 2.9291 1.0950 4.9799 4.8431 2.9996 2.9910 2.9752 3.6889 4.4725 3.3286 4.0466 3.0255 4.0280 4.5062 4.1490 4.6864 3.4371 1.3248 3.1814 4.4534 4.3284 3.4273 4.9391 1.8230 3.7024 2.0893 7.0824 4.6454 1.2314 1.3149 3.2250 1.4022 2.9466 1.3095 4.1509 1.5714 1.6971 1.6111 1.5541 1.6584 1.5969 1.9952 1.8899 2.6719 3.2786 1.6853 3.3421 1.1248 1.4804 2.6496 7.6229 4.1136 1.8112 3.7164 3.5276 2.1117 1.2893 1.2414 1.4414 1.2312 1.7028 1.0816 1.0444 1.0793 1.0440 1.6528 1.1086 1.1125 1.5981 1.5529 2.0472 2.5562 6.9363 5.6413 5.2378 5.5370 8.6660 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 0.0078 0.0035 0.0257 0.0088 0.0533 0.0511 0.0502 0.0211 0.1307 0.1353 0.0980 0.1216 0.1625 0.2536 0.3225 0.3110 0.4177 0.4010 0.5688 0.7647 0.7370 0.8778 0.6474 0.2591 0.6353 1.0289 1.0443 0.8629 1.4876 0.5994 1.2721 0.7470 2.7160 1.8600 0.5028 0.6051 1.7447 0.7643 1.6576 0.7738 2.4879 0.9524 1.0516 1.0323 1.0042 1.0836 1.0565 1.3313 1.2662 1.8253 2.3436 1.3273 2.7345 0.9455 1.2654 2.3351 7.2112 4.0700 1.8196 3.8281 3.8656 2.3449 1.4974 1.4494 1.6981 1.4712 2.1596 1.3859 1.3390 1.3854 1.3419 2.1291 1.4464 1.4537 2.1084 2.0533 2.7746 3.6559 10.4554 8.5990 8.0584 8.7750 14.3870 5.5412 5.5965 5.6125 5.6128 6.0444 6.1442 6.1956 6.1978 6.2623 6.3040 6.3040 6.3151 6.3724 6.4111 6.4824 6.5705 6.5539 7.8170 0.1655 0.3496 0.7197 0.0465 2.6336 0.8020 1.1724 0.0605 1.9251 1.0109 0.1939 0.1810 0.2600 0.3550 9.1300 2.1212 0.3566 0.8862 2.8640 3.1748 2.4011 6.5051 3.8267 3.3225 10.8490 1.8512 0.7936 42.7267 6.2338 6.0674 3.0392 2.6597 0.7333 30.1484 7.5263 37.9310 6.8054 1.6107 16.0026 0.1909 9.7851 0.8349 3.1283 0.0068 17.7424 1.3077 4.2790 2.0715 0.2294 7.8955 0.0157 8.7720 3.4791 7.9698 62.5979 31.9173 129.6809 0.6419 13.8601 2.8747 8.0948 56.4713 5.6012 10.2265 113.1710 120.0672 29.3241 9.8830 2.9842 2.3644 5.4068 17.1193 5.0327 10.9313 10.8971 25.2736 53.0135 82.7851 89.2589 67.4848 6.4447 513.7137 728.1151 2.0771 233.6626 3.4671 13.6466 34.9226 18.2775 18.9361 10.4344 15.4268 7.3961 7.3583 9.3622 17.2059 13.2736 24.6296 12.3265 5.8585 1.6322 20.2886 20.0909 7.6355 41.7393 0.00 -0.01 -0.12 0.00 -0.01 -0.10 -0.01 0.00 -0.11 0.01 -0.01 0.07 0.00 -0.01 -0.02 -0.06 0.02 0.01 0.00 -0.01 -0.09 0.08 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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=readoutput=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 CONF15 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 1349.7945036070 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 -0.0317698807 0.000000 1.356202 0.000000 3.553156 2.274502 0.000000 2.772815 2.343752 2.398957 0.000000 2.461491 2.767510 4.765091 4.997769 0.000000 3.245382 3.238481 4.913734 5.438875 1.409297 0.000000 1.284155 2.264837 4.532900 4.053638 1.497435 2.525450 0.000000 3.432765 3.644577 5.422622 5.872687 1.398894 2.431687 2.501263 0.000000 4.538596 4.339718 5.674408 6.602331 2.411101 1.398399 3.793407 2.772406 0.000000 3.321455 3.330916 4.861373 5.107921 2.538834 1.509703 2.945479 3.820455 2.529479 0.000000 4.681653 4.656121 6.121354 6.964196 2.428053 2.817691 3.790028 1.392661 2.412037 4.327367 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4.018245 4.866973 6.582862 6.975308 5.162920 7.295423 7.306157 8.043372 5.543197 2.361531 1.769669 1.769819 0.000000 5.522103 5.493757 6.840037 7.743026 3.408403 3.901647 4.652125 2.151487 3.397672 5.411330 1.083965 2.155207 5.293587 8.104862 8.877651 6.682457 9.087146 8.616110 10.105875 2.478246 4.291070 5.895509 5.899653 5.889130 0.000000 6.194205 5.927326 7.019545 8.251677 3.879016 3.411836 5.376264 3.391191 2.149760 4.678669 2.152834 1.084241 6.215900 8.262366 9.329210 7.067046 9.382703 8.584214 10.657162 4.290775 2.468133 5.381096 5.314630 4.685603 2.487731 0.000000 2.485551 3.840849 6.000284 4.664310 3.486739 4.431341 2.140863 4.220308 5.708628 4.495827 5.555529 6.184777 1.090297 7.020896 5.925303 4.756133 7.033513 8.388382 6.342786 4.019588 6.525827 3.895598 4.539994 5.524801 6.275212 7.251957 0.000000 3.121212 4.287754 6.543707 5.693344 2.842304 3.467720 2.147943 3.661583 4.605855 3.586107 4.763889 5.156102 1.095905 7.711527 7.009126 5.465018 7.962110 8.948564 7.623239 3.807728 5.335064 2.856462 4.046011 4.470504 5.568968 6.162020 1.784030 0.000000 3.120584 4.278384 6.503785 5.725985 2.845760 4.018925 2.149587 3.052525 5.016519 4.633602 4.300276 5.140693 1.095562 7.678949 7.035746 5.457281 7.958427 8.893311 7.680181 2.697139 5.963056 4.213227 4.957651 5.612550 4.857668 6.146147 1.782231 1.757754 0.000000 5.999868 5.114960 3.359939 3.367056 7.865118 8.061804 7.233592 8.591790 8.945012 7.677171 9.422114 9.583388 8.324581 2.165907 2.165521 3.739031 1.082283 2.779865 2.778288 8.686846 9.314708 8.088506 6.614763 8.252440 10.103794 10.374223 8.027198 9.004868 9.002178 0.000000 2.073610 1.015983 2.370320 3.230538 2.408521 2.732697 2.505766 3.125006 3.604700 3.135502 3.918784 4.117299 4.000578 3.701470 4.300241 2.034254 4.533165 4.633158 5.625735 3.556028 4.300296 3.769569 2.594223 3.964500 4.753473 5.046602 4.431303 4.566699 4.504973 5.593581 0.000000 6.146713 4.856791 2.709340 4.722285 7.000547 7.082643 7.029919 7.321450 7.468266 7.208412 7.695929 7.764650 8.436936 2.139244 4.407850 3.975187 3.251127 1.093277 5.722816 7.541434 7.805001 7.997729 6.339090 7.644722 8.178940 8.296960 8.572510 9.123141 8.885419 3.536074 4.658211 0.000000 6.166147 4.848965 2.707434 4.721271 6.972297 6.736989 7.039410 7.557130 7.119927 6.551329 7.897316 7.688449 8.470989 2.139492 4.409744 3.973749 3.254359 1.093270 5.725947 7.983163 7.244165 7.369200 5.621730 6.800643 8.549397 8.205202 8.626768 8.984303 9.087725 3.541129 4.663117 1.759376 0.000000 6.819259 5.601808 3.339724 4.789810 8.051091 8.043536 7.865579 8.594895 8.577934 7.856364 9.094081 9.084005 9.203120 2.161611 4.045253 4.437074 2.658732 1.091206 5.101795 8.836133 8.819622 8.551220 6.858834 8.242907 9.685145 9.671247 9.181087 9.842994 9.795797 2.447529 5.646258 1.777924 1.778082 0.000000 4.993911 4.935066 4.707713 2.702300 7.407273 8.015645 6.222647 8.169023 9.235825 7.638632 9.368568 9.851118 6.738576 4.405967 2.137124 3.955435 3.247959 5.722215 1.093255 7.970272 9.842639 7.600869 6.748695 8.498741 10.048258 10.843972 6.044616 7.501416 7.366671 3.535480 5.841509 6.215128 6.462436 5.794377 0.000000 6.036368 5.659344 4.780821 3.340706 8.336692 8.709942 7.314464 9.180279 9.844263 8.174575 10.259222 10.561301 8.029020 4.046743 2.163072 4.426977 2.658284 5.104022 1.091310 9.131113 10.304639 8.265734 7.164326 8.881400 10.986638 11.489457 7.433209 8.702071 8.751324 2.448011 6.458490 5.796146 5.799536 4.894741 1.779393 0.000000 5.018010 4.928800 4.708965 2.698605 7.382618 7.714698 6.234097 8.383109 8.959972 7.024460 9.537650 9.794695 6.780834 4.408038 2.137475 3.955002 3.250933 5.725090 1.093222 8.391062 9.407956 6.938190 6.082335 7.751300 10.355009 10.777837 6.119755 7.331884 7.609238 3.539732 5.847833 6.462382 6.221907 5.796813 1.757887 1.779560 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:.3169,1.4796,-.2068;-.2327,.2405,-.1661;-1.932,-1.2712,-.1925;-2.4194,1.0715,-.0219;2.5298,.4016,-.2059;2.7414,-.3168,.988;1.5974,1.5729,-.236;3.1986,.0258,-1.3757;3.6221,-1.4027,.9623;2.0393,.0799,2.2643;4.0688,-1.0615,-1.3833;4.2797,-1.7776,-.2076;2.2024,2.9466,-.3073;-3.236,-1.5484,-.1467;-3.7255,.7842,.0192;-1.5935,.0292,-.1284;-4.189,-.5313,-.0404;-3.6203,-3.0007,-.2173;-4.6609,1.9557,.1344;3.0261,.5882,-2.2873;3.7959,-1.9614,1.8762;2.2085,1.135,2.4974;.9573,-.0558,2.1794;2.3922,-.5159,3.1078;4.5754,-1.3461,-2.2984;4.9557,-2.6252,-.1989;1.4189,3.7046,-.3221;2.8612,3.1212,.5509;2.822,3.0502,-1.2049;-5.247,-.7565,-.0048;.3373,-.5925,-.2818;-3.2466,-3.4398,-1.1462;-3.1574,-3.5491,.6075;-4.702,-3.1368,-.1708;-4.5163,2.629,-.7147;-5.7057,1.642,.167;-4.4303,2.526,1.038; 0.6730891 0.2012372 0.1736432 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 -801.682927447067 -801.682927447 1 7.981332040871e+02 -4.562440328921e+03 1.612861463661e+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. PT428S 2024-09-11T08:04:25.000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97711 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48275 -0.47383 -0.45821 -0.44789 -0.43196 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 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 0.11671 0.11799 0.12529 0.12801 0.13264 0.13702 0.13996 0.14291 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17332 0.17954 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20076 0.20373 0.20946 0.21417 0.21630 0.21776 0.22274 0.22336 0.22836 0.23113 0.23277 0.23722 0.23805 0.24274 0.24628 0.25193 0.25552 0.26027 0.26059 0.26412 0.26814 0.27049 0.27158 0.27558 0.27863 0.28293 0.28576 0.28848 0.29758 0.29817 0.29998 0.30777 0.31354 0.32096 0.32344 0.32447 0.32888 0.33250 0.33964 0.34211 0.34937 0.35850 0.35984 0.36819 0.37115 0.37838 0.39117 0.39340 0.39865 0.40848 0.41300 0.41768 0.42671 0.42918 0.43978 0.44374 0.44716 0.45775 0.46662 0.47674 0.47900 0.48470 0.49006 0.49720 0.50392 0.51644 0.51844 0.53446 0.54516 0.54874 0.55516 0.56244 0.56544 0.57404 0.57959 0.58550 0.59203 0.59547 0.59827 0.60282 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65870 0.66716 0.67321 0.67543 0.68182 0.69035 0.69808 0.70215 0.70549 0.71143 0.71656 0.71990 0.73033 0.73078 0.73866 0.74407 0.74687 0.75187 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82047 0.82988 0.83228 0.83957 0.84265 0.84638 0.85900 0.86616 0.88282 0.89458 0.90120 0.90709 0.91970 0.92350 0.94139 0.94497 0.94597 0.95903 0.96595 0.97285 0.97740 0.98525 0.98989 0.99819 1.00082 1.01380 1.01614 1.01957 1.03029 1.03654 1.04446 1.05000 1.06044 1.07692 1.08413 1.10103 1.10956 1.11331 1.12629 1.15502 1.16043 1.19407 1.21548 1.22877 1.24303 1.24588 1.25592 1.27851 1.31363 1.31837 1.34055 1.34843 1.36316 1.37250 1.37666 1.37926 1.40849 1.41435 1.42790 1.43762 1.45230 1.45599 1.45796 1.47681 1.48204 1.49439 1.49743 1.50290 1.50846 1.51690 1.52192 1.54475 1.55114 1.55618 1.55906 1.56253 1.56635 1.56936 1.58067 1.58500 1.59358 1.60569 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66595 1.67325 1.68629 1.69305 1.69869 1.71229 1.72797 1.74301 1.75081 1.75346 1.76921 1.77555 1.77901 1.79420 1.80410 1.81116 1.82170 1.82730 1.82791 1.83728 1.85111 1.85700 1.88074 1.89294 1.90169 1.92301 1.92386 1.93649 1.94450 1.95233 1.95487 1.96230 1.98023 2.00329 2.01137 2.01969 2.03685 2.04338 2.05281 2.05798 2.06665 2.08001 2.10039 2.13411 2.14355 2.16161 2.17505 2.18362 2.20351 2.20644 2.22452 2.22805 2.23534 2.24789 2.25851 2.30789 2.31215 2.34021 2.35682 2.36077 2.37453 2.39081 2.40131 2.40609 2.41318 2.42518 2.45011 2.45584 2.46096 2.46961 2.47704 2.48892 2.50911 2.51372 2.52392 2.53170 2.53534 2.53611 2.54853 2.55755 2.57046 2.57637 2.58680 2.60654 2.61268 2.63185 2.63740 2.64109 2.65694 2.67195 2.67743 2.68382 2.69573 2.70084 2.71010 2.71229 2.72855 2.73256 2.74410 2.75210 2.76286 2.77168 2.78254 2.80102 2.80269 2.81892 2.82560 2.83621 2.86100 2.87242 2.88166 2.90214 2.92050 2.92596 2.93652 2.94994 2.95085 2.96184 2.96895 2.98911 3.00796 3.01967 3.02486 3.03161 3.04777 3.08697 3.11325 3.13722 3.17715 3.20123 3.20781 3.25221 3.27557 3.29720 3.35291 3.37558 3.39078 3.41663 3.45112 3.49858 3.54075 3.54492 3.57676 3.63192 3.68580 3.70299 3.77183 3.78803 3.79266 3.79640 3.80141 3.82287 3.83488 3.86401 3.86946 3.90287 3.91247 3.95005 3.97289 3.98470 4.02923 4.03770 4.04571 4.11267 4.16907 4.22445 4.24657 4.27442 4.34149 4.37463 4.44443 4.54996 4.60534 4.82204 4.84721 5.11471 5.32662 5.53180 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98751 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57836 35.61243 35.70511 35.73471 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 0.127420 -0.238451 0.024605 -0.104181 0.645661 -0.100193 -0.341255 -0.101650 -0.306695 -0.643933 -0.196540 -0.036879 -0.496748 0.384593 0.526698 -0.462374 -0.613373 -0.431128 -0.433950 0.124601 0.118798 0.160799 0.172147 0.139898 0.128515 0.127433 0.165846 0.152186 0.153451 0.115823 0.322903 0.159932 0.158704 0.138597 0.161750 0.135618 0.161372 0.00000 0.4033 -1.3352 0.2671 1.4201 -96.7429 -112.1726 -110.0955 1.1033 -1.2598 -0.7655 9.5941 -5.8356 -3.7585 1.1033 -1.2598 -0.7655 -78.8885 -3.2468 -0.6853 1.6254 -21.1434 -7.8094 16.6177 -0.2448 1.9001 -3.2983 -6292.6705 -1758.6210 -630.3045 -98.9463 -49.4415 21.8905 -4.3943 -10.6451 -6.1748 -1265.6973 -1177.9795 -395.6155 6.8689 7.4326 -13.4909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction ferimzone_E CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=8.695e-09 Dipole=-0.1978921,-0.457598,-0.2521837 Quadrupole=6.1863334,-4.534159,-1.6521744,0.0687188,-3.1326819,-0.1783276 PG=C01 [X(C15H18N4)] 0 -0.2196441189 1.3090111576 0.7945344099 0 0.2597222561 0.1959344218 0.1858043593 0 1.8640858148 -1.14303382 -0.7122707781 0 2.3918493786 1.1204868587 -0.118188574 0 -2.4185720421 0.2063449313 0.8827551785 0 -2.9142208298 -0.0368992083 -0.4138878284 0 -1.4579458685 1.3271992555 1.1341418456 0 -2.8284735457 -0.5994240434 1.9502856132 0 -3.8089160399 -1.0962689962 -0.5949276468 0 -2.4944737803 0.8285982991 -1.5774722653 0 -3.7168894123 -1.6530709155 1.7501577434 0 -4.2078614625 -1.9006858788 0.4706667892 0 -1.9794546886 2.5517597239 1.8317755191 0 3.1146735959 -1.3252336878 -1.1392111504 0 3.6450270834 0.9272515843 -0.5449215953 0 1.5699777022 0.0746589526 -0.2220791686 0 4.0594899764 -0.2972470454 -1.0719854248 0 3.4489945811 -2.6845780102 -1.688917649 0 4.5767466509 2.1013038236 -0.4256749597 0 -2.4387898544 -0.4003377506 2.9430349486 0 -4.2002376221 -1.2911665271 -1.5881034579 0 -2.6700313289 1.8873573716 -1.3666420726 0 -1.4261985037 0.7203876932 -1.7860946076 0 -3.0463012035 0.5654899812 -2.481459215 0 -4.0210484392 -2.2738467728 2.5850862164 0 -4.9013680771 -2.716643816 0.3008412634 0 -1.1832019928 3.2869730667 1.9509015157 0 -2.803154638 2.996832906 1.2621827469 0 -2.3826049817 2.2932743205 2.8171240235 0 5.0744632961 -0.445921705 -1.4170393085 0 -0.3026583929 -0.64687404 0.1108099427 0 3.2715963687 -3.4481163649 -0.9268188476 0 2.7957622482 -2.9153450769 -2.5346561796 0 4.4881248381 -2.7453498232 -2.0164016131 0 4.6478138141 2.4119951791 0.6200908885 0 5.5760592464 1.8686510318 -0.797433636 0 4.1756150747 2.950454572 -0.9852924503 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:-.2196,1.309,.7945;.2597,.1959,.1858;1.8641,-1.143,-.7123;2.3918,1.1205,-.1182;-2.4186,.2063,.8828;-2.9142,-.0369,-.4139;-1.4579,1.3272,1.1341;-2.8285,-.5994,1.9503;-3.8089,-1.0963,-.5949;-2.4945,.8286,-1.5775;-3.7169,-1.6531,1.7502;-4.2079,-1.9007,.4707;-1.9795,2.5518,1.8318;3.1147,-1.3252,-1.1392;3.645,.9273,-.5449;1.57,.0747,-.2221;4.0595,-.2972,-1.072;3.449,-2.6846,-1.6889;4.5767,2.1013,-.4257;-2.4388,-.4003,2.943;-4.2002,-1.2912,-1.5881;-2.67,1.8874,-1.3666;-1.4262,.7204,-1.7861;-3.0463,.5655,-2.4815;-4.021,-2.2738,2.5851;-4.9014,-2.7166,.3008;-1.1832,3.287,1.9509;-2.8032,2.9968,1.2622;-2.3826,2.2933,2.8171;5.0745,-.4459,-1.417;-.3027,-.6469,.1108;3.2716,-3.4481,-.9268;2.7958,-2.9153,-2.5347;4.4881,-2.7454,-2.0164;4.6478,2.412,.6201;5.5761,1.8687,-.7974;4.1756,2.9505,-.9853; 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 CONF15 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 1349.7945036070 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 -0.0317698807 0.000000 1.356202 0.000000 3.553156 2.274502 0.000000 2.772815 2.343752 2.398957 0.000000 2.461491 2.767510 4.765091 4.997769 0.000000 3.245382 3.238481 4.913734 5.438875 1.409297 0.000000 1.284155 2.264837 4.532900 4.053638 1.497435 2.525450 0.000000 3.432765 3.644577 5.422622 5.872687 1.398894 2.431687 2.501263 0.000000 4.538596 4.339718 5.674408 6.602331 2.411101 1.398399 3.793407 2.772406 0.000000 3.321455 3.330916 4.861373 5.107921 2.538834 1.509703 2.945479 3.820455 2.529479 0.000000 4.681653 4.656121 6.121354 6.964196 2.428053 2.817691 3.790028 1.392661 2.412037 4.327367 0.000000 5.129612 4.943305 6.232329 7.282199 2.794808 2.435086 4.292025 2.405258 1.393462 3.818319 1.392646 0.000000 2.391072 3.643219 5.907324 4.995918 2.567963 3.552175 1.502735 3.265706 4.748045 3.854543 4.550378 5.161655 0.000000 4.668650 3.495764 1.333958 2.747091 6.086944 6.207533 5.754336 6.737417 6.948724 6.024417 7.424701 7.519466 7.057477 0.000000 4.107988 3.539643 2.736026 1.337870 6.270981 6.631025 5.386979 7.103732 7.723885 6.226505 8.131621 8.408122 6.318426 2.389172 0.000000 2.399974 1.377623 1.345200 1.334175 4.140837 4.489685 3.546338 4.951760 5.517480 4.350320 5.901333 6.145349 4.790910 2.277480 2.266489 0.000000 4.937099 4.032803 2.380031 2.387619 6.785271 7.009530 6.160188 7.527913 7.923246 6.669144 8.383008 8.561536 7.281313 1.397839 1.396056 2.656751 0.000000 5.964495 4.688645 2.417051 4.250090 7.028462 7.009024 6.938450 7.549720 7.509781 6.905045 8.015057 7.994106 8.323615 1.503916 3.793741 3.646328 2.540208 0.000000 5.012185 4.758260 4.238678 2.414607 7.364601 7.790163 6.280906 8.232643 8.976216 7.276577 9.360234 9.694776 6.948580 3.793145 1.503569 3.631721 2.537384 5.076640 0.000000 3.530232 3.903822 5.694523 5.917691 2.147842 3.409846 2.686733 1.084915 3.857298 4.684909 2.150775 3.390172 3.187596 6.954216 7.137308 5.129697 7.639284 7.831906 8.174605 0.000000 5.318177 5.024884 6.129033 7.171634 3.394409 2.146115 4.667614 3.857518 1.085134 2.720872 3.392431 2.147116 5.603172 7.328751 8.219354 6.084972 8.335308 7.775764 9.481326 4.942417 0.000000 3.318067 3.722158 5.492694 5.269664 2.819366 2.161049 2.834934 4.148638 3.285518 1.093728 4.831665 4.482175 3.338892 6.620821 6.440263 4.751166 7.081368 7.645190 7.310744 4.884704 3.534627 0.000000 2.908934 2.646841 3.930828 4.185628 2.893407 2.161168 2.982785 4.203429 3.224355 1.093821 4.835871 4.438541 4.092554 5.022205 5.225001 3.440957 5.624794 5.947331 6.308171 4.964477 3.432323 1.756382 0.000000 4.390324 4.263878 5.491901 5.955380 3.441071 2.157584 4.021896 4.587465 2.627171 1.091298 4.824757 4.018245 4.866973 6.582862 6.975308 5.162920 7.295423 7.306157 8.043372 5.543197 2.361531 1.769669 1.769819 0.000000 5.522103 5.493757 6.840037 7.743026 3.408403 3.901647 4.652125 2.151487 3.397672 5.411330 1.083965 2.155207 5.293587 8.104862 8.877651 6.682457 9.087146 8.616110 10.105875 2.478246 4.291070 5.895509 5.899653 5.889130 0.000000 6.194205 5.927326 7.019545 8.251677 3.879016 3.411836 5.376264 3.391191 2.149760 4.678669 2.152834 1.084241 6.215900 8.262366 9.329210 7.067046 9.382703 8.584214 10.657162 4.290775 2.468133 5.381096 5.314630 4.685603 2.487731 0.000000 2.485551 3.840849 6.000284 4.664310 3.486739 4.431341 2.140863 4.220308 5.708628 4.495827 5.555529 6.184777 1.090297 7.020896 5.925303 4.756133 7.033513 8.388382 6.342786 4.019588 6.525827 3.895598 4.539994 5.524801 6.275212 7.251957 0.000000 3.121212 4.287754 6.543707 5.693344 2.842304 3.467720 2.147943 3.661583 4.605855 3.586107 4.763889 5.156102 1.095905 7.711527 7.009126 5.465018 7.962110 8.948564 7.623239 3.807728 5.335064 2.856462 4.046011 4.470504 5.568968 6.162020 1.784030 0.000000 3.120584 4.278384 6.503785 5.725985 2.845760 4.018925 2.149587 3.052525 5.016519 4.633602 4.300276 5.140693 1.095562 7.678949 7.035746 5.457281 7.958427 8.893311 7.680181 2.697139 5.963056 4.213227 4.957651 5.612550 4.857668 6.146147 1.782231 1.757754 0.000000 5.999868 5.114960 3.359939 3.367056 7.865118 8.061804 7.233592 8.591790 8.945012 7.677171 9.422114 9.583388 8.324581 2.165907 2.165521 3.739031 1.082283 2.779865 2.778288 8.686846 9.314708 8.088506 6.614763 8.252440 10.103794 10.374223 8.027198 9.004868 9.002178 0.000000 2.073610 1.015983 2.370320 3.230538 2.408521 2.732697 2.505766 3.125006 3.604700 3.135502 3.918784 4.117299 4.000578 3.701470 4.300241 2.034254 4.533165 4.633158 5.625735 3.556028 4.300296 3.769569 2.594223 3.964500 4.753473 5.046602 4.431303 4.566699 4.504973 5.593581 0.000000 6.146713 4.856791 2.709340 4.722285 7.000547 7.082643 7.029919 7.321450 7.468266 7.208412 7.695929 7.764650 8.436936 2.139244 4.407850 3.975187 3.251127 1.093277 5.722816 7.541434 7.805001 7.997729 6.339090 7.644722 8.178940 8.296960 8.572510 9.123141 8.885419 3.536074 4.658211 0.000000 6.166147 4.848965 2.707434 4.721271 6.972297 6.736989 7.039410 7.557130 7.119927 6.551329 7.897316 7.688449 8.470989 2.139492 4.409744 3.973749 3.254359 1.093270 5.725947 7.983163 7.244165 7.369200 5.621730 6.800643 8.549397 8.205202 8.626768 8.984303 9.087725 3.541129 4.663117 1.759376 0.000000 6.819259 5.601808 3.339724 4.789810 8.051091 8.043536 7.865579 8.594895 8.577934 7.856364 9.094081 9.084005 9.203120 2.161611 4.045253 4.437074 2.658732 1.091206 5.101795 8.836133 8.819622 8.551220 6.858834 8.242907 9.685145 9.671247 9.181087 9.842994 9.795797 2.447529 5.646258 1.777924 1.778082 0.000000 4.993911 4.935066 4.707713 2.702300 7.407273 8.015645 6.222647 8.169023 9.235825 7.638632 9.368568 9.851118 6.738576 4.405967 2.137124 3.955435 3.247959 5.722215 1.093255 7.970272 9.842639 7.600869 6.748695 8.498741 10.048258 10.843972 6.044616 7.501416 7.366671 3.535480 5.841509 6.215128 6.462436 5.794377 0.000000 6.036368 5.659344 4.780821 3.340706 8.336692 8.709942 7.314464 9.180279 9.844263 8.174575 10.259222 10.561301 8.029020 4.046743 2.163072 4.426977 2.658284 5.104022 1.091310 9.131113 10.304639 8.265734 7.164326 8.881400 10.986638 11.489457 7.433209 8.702071 8.751324 2.448011 6.458490 5.796146 5.799536 4.894741 1.779393 0.000000 5.018010 4.928800 4.708965 2.698605 7.382618 7.714698 6.234097 8.383109 8.959972 7.024460 9.537650 9.794695 6.780834 4.408038 2.137475 3.955002 3.250933 5.725090 1.093222 8.391062 9.407956 6.938190 6.082335 7.751300 10.355009 10.777837 6.119755 7.331884 7.609238 3.539732 5.847833 6.462382 6.221907 5.796813 1.757887 1.779560 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:.3169,1.4796,-.2068;-.2327,.2405,-.1661;-1.932,-1.2712,-.1925;-2.4194,1.0715,-.0219;2.5298,.4016,-.2059;2.7414,-.3168,.988;1.5974,1.5729,-.236;3.1986,.0258,-1.3757;3.6221,-1.4027,.9623;2.0393,.0799,2.2643;4.0688,-1.0615,-1.3833;4.2797,-1.7776,-.2076;2.2024,2.9466,-.3073;-3.236,-1.5484,-.1467;-3.7255,.7842,.0192;-1.5935,.0292,-.1284;-4.189,-.5313,-.0404;-3.6203,-3.0007,-.2173;-4.6609,1.9557,.1344;3.0261,.5882,-2.2873;3.7959,-1.9614,1.8762;2.2085,1.135,2.4974;.9573,-.0558,2.1794;2.3922,-.5159,3.1078;4.5754,-1.3461,-2.2984;4.9557,-2.6252,-.1989;1.4189,3.7046,-.3221;2.8612,3.1212,.5509;2.822,3.0502,-1.2049;-5.247,-.7565,-.0048;.3373,-.5925,-.2818;-3.2466,-3.4398,-1.1462;-3.1574,-3.5491,.6075;-4.702,-3.1368,-.1708;-4.5163,2.629,-.7147;-5.7057,1.642,.167;-4.4303,2.526,1.038; 0.6730891 0.2012372 0.1736432 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 -801.682927447067 -801.682927447 1 7.981332040871e+02 -4.562440328921e+03 1.612861463661e+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 4.1713 297.23 0.0589 0.000 68 69 0.68199 68 70 0.14178 -801.529634688 2 Singlet-A 4.3104 287.64 0.1364 0.000 68 69 -0.13094 68 70 0.67519 68 72 0.14031 3 Singlet-A 4.4467 278.82 0.0043 0.000 67 69 0.63029 67 70 0.30224 4 Singlet-A 4.5693 271.34 0.0006 0.000 68 71 0.70114 5 Singlet-A 4.9033 252.86 0.2644 0.000 67 69 0.18216 67 70 -0.36326 67 72 0.29536 68 72 0.46506 6 Singlet-A 4.9391 251.02 0.3823 0.000 67 69 -0.17686 67 70 0.33635 67 72 -0.29214 68 72 0.48800 7 Singlet-A 5.1744 239.61 0.0021 0.000 68 73 0.67382 68 74 0.14223 8 Singlet-A 5.1938 238.71 0.0108 0.000 65 69 -0.14243 65 70 0.18422 65 71 -0.33201 66 69 -0.27365 66 70 0.40437 66 71 0.22903 9 Singlet-A 5.4175 228.86 0.0003 0.000 68 73 -0.13290 68 74 0.67951 10 Singlet-A 5.4397 227.93 0.0137 0.000 64 69 0.26958 64 70 -0.18188 65 69 0.22611 65 70 -0.15135 66 69 -0.27548 66 72 -0.13427 67 69 -0.12942 67 70 0.21441 67 72 0.31163 67 77 -0.12054 PT23751.100S 2024-09-11T08:54:17.000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97711 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48275 -0.47383 -0.45821 -0.44789 -0.43196 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01572 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 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 0.11671 0.11799 0.12529 0.12801 0.13264 0.13702 0.13996 0.14291 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17332 0.17954 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19792 0.20076 0.20373 0.20946 0.21417 0.21630 0.21776 0.22274 0.22336 0.22836 0.23113 0.23277 0.23722 0.23805 0.24274 0.24628 0.25193 0.25552 0.26027 0.26059 0.26412 0.26814 0.27049 0.27158 0.27558 0.27863 0.28293 0.28576 0.28848 0.29758 0.29817 0.29998 0.30777 0.31354 0.32096 0.32344 0.32447 0.32888 0.33250 0.33964 0.34211 0.34937 0.35850 0.35984 0.36819 0.37115 0.37838 0.39117 0.39340 0.39865 0.40848 0.41300 0.41768 0.42671 0.42918 0.43978 0.44374 0.44716 0.45775 0.46662 0.47674 0.47900 0.48470 0.49006 0.49720 0.50392 0.51644 0.51844 0.53446 0.54516 0.54874 0.55516 0.56244 0.56544 0.57404 0.57959 0.58550 0.59203 0.59547 0.59827 0.60282 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63861 0.65226 0.65578 0.65870 0.66716 0.67321 0.67543 0.68182 0.69035 0.69808 0.70215 0.70549 0.71143 0.71656 0.71990 0.73033 0.73078 0.73866 0.74407 0.74687 0.75187 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82047 0.82988 0.83228 0.83957 0.84265 0.84638 0.85900 0.86616 0.88282 0.89458 0.90120 0.90709 0.91970 0.92350 0.94139 0.94497 0.94597 0.95903 0.96595 0.97285 0.97740 0.98525 0.98989 0.99819 1.00082 1.01380 1.01614 1.01957 1.03029 1.03654 1.04446 1.05000 1.06044 1.07692 1.08413 1.10103 1.10956 1.11331 1.12629 1.15502 1.16043 1.19407 1.21548 1.22877 1.24303 1.24588 1.25592 1.27851 1.31363 1.31837 1.34055 1.34843 1.36316 1.37250 1.37666 1.37926 1.40849 1.41435 1.42790 1.43762 1.45230 1.45599 1.45796 1.47681 1.48204 1.49439 1.49743 1.50290 1.50846 1.51690 1.52192 1.54475 1.55114 1.55618 1.55906 1.56253 1.56635 1.56936 1.58067 1.58500 1.59358 1.60569 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66595 1.67325 1.68629 1.69305 1.69869 1.71229 1.72797 1.74301 1.75081 1.75346 1.76921 1.77555 1.77901 1.79420 1.80410 1.81116 1.82170 1.82730 1.82791 1.83728 1.85111 1.85700 1.88074 1.89294 1.90169 1.92301 1.92386 1.93649 1.94450 1.95233 1.95487 1.96230 1.98023 2.00329 2.01137 2.01969 2.03685 2.04338 2.05281 2.05798 2.06665 2.08001 2.10039 2.13411 2.14355 2.16161 2.17505 2.18362 2.20351 2.20644 2.22452 2.22805 2.23534 2.24789 2.25851 2.30789 2.31215 2.34021 2.35682 2.36077 2.37453 2.39081 2.40131 2.40609 2.41318 2.42518 2.45011 2.45584 2.46096 2.46961 2.47704 2.48892 2.50911 2.51372 2.52392 2.53170 2.53534 2.53611 2.54853 2.55755 2.57046 2.57637 2.58680 2.60654 2.61268 2.63185 2.63740 2.64109 2.65694 2.67195 2.67743 2.68382 2.69573 2.70084 2.71010 2.71229 2.72855 2.73256 2.74410 2.75210 2.76286 2.77168 2.78254 2.80102 2.80269 2.81892 2.82560 2.83621 2.86100 2.87242 2.88166 2.90214 2.92050 2.92596 2.93652 2.94994 2.95085 2.96184 2.96895 2.98911 3.00796 3.01967 3.02486 3.03161 3.04777 3.08697 3.11325 3.13722 3.17715 3.20123 3.20781 3.25221 3.27557 3.29720 3.35291 3.37558 3.39078 3.41663 3.45112 3.49858 3.54075 3.54492 3.57676 3.63192 3.68580 3.70299 3.77183 3.78803 3.79266 3.79640 3.80141 3.82287 3.83488 3.86401 3.86946 3.90287 3.91247 3.95005 3.97289 3.98470 4.02923 4.03770 4.04571 4.11267 4.16907 4.22445 4.24657 4.27442 4.34149 4.37463 4.44443 4.54996 4.60534 4.82204 4.84721 5.11471 5.32662 5.53180 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98751 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57836 35.61243 35.70511 35.73471 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 0.127420 -0.238451 0.024605 -0.104181 0.645661 -0.100193 -0.341255 -0.101650 -0.306695 -0.643933 -0.196540 -0.036879 -0.496748 0.384593 0.526698 -0.462374 -0.613373 -0.431128 -0.433950 0.124601 0.118798 0.160799 0.172147 0.139898 0.128515 0.127433 0.165846 0.152186 0.153451 0.115823 0.322903 0.159932 0.158704 0.138597 0.161750 0.135618 0.161372 -0.00000 0.4033 -1.3352 0.2671 1.4201 -96.7429 -112.1726 -110.0955 1.1033 -1.2598 -0.7655 9.5941 -5.8356 -3.7585 1.1033 -1.2598 -0.7655 -78.8885 -3.2468 -0.6853 1.6254 -21.1434 -7.8094 16.6177 -0.2448 1.9001 -3.2983 -6292.6705 -1758.6210 -630.3045 -98.9463 -49.4415 21.8905 -4.3943 -10.6451 -6.1748 -1265.6973 -1177.9795 -395.6155 6.8689 7.4326 -13.4909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum ferimzone_E CONF15gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=8.514e-09 PG=C01 [X(C15H18N4)] 0 -0.2196441189 1.3090111576 0.7945344099 0 0.2597222561 0.1959344218 0.1858043593 0 1.8640858148 -1.14303382 -0.7122707781 0 2.3918493786 1.1204868587 -0.118188574 0 -2.4185720421 0.2063449313 0.8827551785 0 -2.9142208298 -0.0368992083 -0.4138878284 0 -1.4579458685 1.3271992555 1.1341418456 0 -2.8284735457 -0.5994240434 1.9502856132 0 -3.8089160399 -1.0962689962 -0.5949276468 0 -2.4944737803 0.8285982991 -1.5774722653 0 -3.7168894123 -1.6530709155 1.7501577434 0 -4.2078614625 -1.9006858788 0.4706667892 0 -1.9794546886 2.5517597239 1.8317755191 0 3.1146735959 -1.3252336878 -1.1392111504 0 3.6450270834 0.9272515843 -0.5449215953 0 1.5699777022 0.0746589526 -0.2220791686 0 4.0594899764 -0.2972470454 -1.0719854248 0 3.4489945811 -2.6845780102 -1.688917649 0 4.5767466509 2.1013038236 -0.4256749597 0 -2.4387898544 -0.4003377506 2.9430349486 0 -4.2002376221 -1.2911665271 -1.5881034579 0 -2.6700313289 1.8873573716 -1.3666420726 0 -1.4261985037 0.7203876932 -1.7860946076 0 -3.0463012035 0.5654899812 -2.481459215 0 -4.0210484392 -2.2738467728 2.5850862164 0 -4.9013680771 -2.716643816 0.3008412634 0 -1.1832019928 3.2869730667 1.9509015157 0 -2.803154638 2.996832906 1.2621827469 0 -2.3826049817 2.2932743205 2.8171240235 0 5.0744632961 -0.445921705 -1.4170393085 0 -0.3026583929 -0.64687404 0.1108099427 0 3.2715963687 -3.4481163649 -0.9268188476 0 2.7957622482 -2.9153450769 -2.5346561796 0 4.4881248381 -2.7453498232 -2.0164016131 0 4.6478138141 2.4119951791 0.6200908885 0 5.5760592464 1.8686510318 -0.797433636 0 4.1756150747 2.950454572 -0.9852924503 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:-.2196,1.309,.7945;.2597,.1959,.1858;1.8641,-1.143,-.7123;2.3918,1.1205,-.1182;-2.4186,.2063,.8828;-2.9142,-.0369,-.4139;-1.4579,1.3272,1.1341;-2.8285,-.5994,1.9503;-3.8089,-1.0963,-.5949;-2.4945,.8286,-1.5775;-3.7169,-1.6531,1.7502;-4.2079,-1.9007,.4707;-1.9795,2.5518,1.8318;3.1147,-1.3252,-1.1392;3.645,.9273,-.5449;1.57,.0747,-.2221;4.0595,-.2972,-1.072;3.449,-2.6846,-1.6889;4.5767,2.1013,-.4257;-2.4388,-.4003,2.943;-4.2002,-1.2912,-1.5881;-2.67,1.8874,-1.3666;-1.4262,.7204,-1.7861;-3.0463,.5655,-2.4815;-4.021,-2.2738,2.5851;-4.9014,-2.7166,.3008;-1.1832,3.287,1.9509;-2.8032,2.9968,1.2622;-2.3826,2.2933,2.8171;5.0745,-.4459,-1.417;-.3027,-.6469,.1108;3.2716,-3.4481,-.9268;2.7958,-2.9153,-2.5347;4.4881,-2.7454,-2.0164;4.6478,2.412,.6201;5.5761,1.8687,-.7974;4.1756,2.9505,-.9853; 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 CONF15 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 1349.7945036070 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 -0.0317698807 0.000000 1.356202 0.000000 3.553156 2.274502 0.000000 2.772815 2.343752 2.398957 0.000000 2.461491 2.767510 4.765091 4.997769 0.000000 3.245382 3.238481 4.913734 5.438875 1.409297 0.000000 1.284155 2.264837 4.532900 4.053638 1.497435 2.525450 0.000000 3.432765 3.644577 5.422622 5.872687 1.398894 2.431687 2.501263 0.000000 4.538596 4.339718 5.674408 6.602331 2.411101 1.398399 3.793407 2.772406 0.000000 3.321455 3.330916 4.861373 5.107921 2.538834 1.509703 2.945479 3.820455 2.529479 0.000000 4.681653 4.656121 6.121354 6.964196 2.428053 2.817691 3.790028 1.392661 2.412037 4.327367 0.000000 5.129612 4.943305 6.232329 7.282199 2.794808 2.435086 4.292025 2.405258 1.393462 3.818319 1.392646 0.000000 2.391072 3.643219 5.907324 4.995918 2.567963 3.552175 1.502735 3.265706 4.748045 3.854543 4.550378 5.161655 0.000000 4.668650 3.495764 1.333958 2.747091 6.086944 6.207533 5.754336 6.737417 6.948724 6.024417 7.424701 7.519466 7.057477 0.000000 4.107988 3.539643 2.736026 1.337870 6.270981 6.631025 5.386979 7.103732 7.723885 6.226505 8.131621 8.408122 6.318426 2.389172 0.000000 2.399974 1.377623 1.345200 1.334175 4.140837 4.489685 3.546338 4.951760 5.517480 4.350320 5.901333 6.145349 4.790910 2.277480 2.266489 0.000000 4.937099 4.032803 2.380031 2.387619 6.785271 7.009530 6.160188 7.527913 7.923246 6.669144 8.383008 8.561536 7.281313 1.397839 1.396056 2.656751 0.000000 5.964495 4.688645 2.417051 4.250090 7.028462 7.009024 6.938450 7.549720 7.509781 6.905045 8.015057 7.994106 8.323615 1.503916 3.793741 3.646328 2.540208 0.000000 5.012185 4.758260 4.238678 2.414607 7.364601 7.790163 6.280906 8.232643 8.976216 7.276577 9.360234 9.694776 6.948580 3.793145 1.503569 3.631721 2.537384 5.076640 0.000000 3.530232 3.903822 5.694523 5.917691 2.147842 3.409846 2.686733 1.084915 3.857298 4.684909 2.150775 3.390172 3.187596 6.954216 7.137308 5.129697 7.639284 7.831906 8.174605 0.000000 5.318177 5.024884 6.129033 7.171634 3.394409 2.146115 4.667614 3.857518 1.085134 2.720872 3.392431 2.147116 5.603172 7.328751 8.219354 6.084972 8.335308 7.775764 9.481326 4.942417 0.000000 3.318067 3.722158 5.492694 5.269664 2.819366 2.161049 2.834934 4.148638 3.285518 1.093728 4.831665 4.482175 3.338892 6.620821 6.440263 4.751166 7.081368 7.645190 7.310744 4.884704 3.534627 0.000000 2.908934 2.646841 3.930828 4.185628 2.893407 2.161168 2.982785 4.203429 3.224355 1.093821 4.835871 4.438541 4.092554 5.022205 5.225001 3.440957 5.624794 5.947331 6.308171 4.964477 3.432323 1.756382 0.000000 4.390324 4.263878 5.491901 5.955380 3.441071 2.157584 4.021896 4.587465 2.627171 1.091298 4.824757 4.018245 4.866973 6.582862 6.975308 5.162920 7.295423 7.306157 8.043372 5.543197 2.361531 1.769669 1.769819 0.000000 5.522103 5.493757 6.840037 7.743026 3.408403 3.901647 4.652125 2.151487 3.397672 5.411330 1.083965 2.155207 5.293587 8.104862 8.877651 6.682457 9.087146 8.616110 10.105875 2.478246 4.291070 5.895509 5.899653 5.889130 0.000000 6.194205 5.927326 7.019545 8.251677 3.879016 3.411836 5.376264 3.391191 2.149760 4.678669 2.152834 1.084241 6.215900 8.262366 9.329210 7.067046 9.382703 8.584214 10.657162 4.290775 2.468133 5.381096 5.314630 4.685603 2.487731 0.000000 2.485551 3.840849 6.000284 4.664310 3.486739 4.431341 2.140863 4.220308 5.708628 4.495827 5.555529 6.184777 1.090297 7.020896 5.925303 4.756133 7.033513 8.388382 6.342786 4.019588 6.525827 3.895598 4.539994 5.524801 6.275212 7.251957 0.000000 3.121212 4.287754 6.543707 5.693344 2.842304 3.467720 2.147943 3.661583 4.605855 3.586107 4.763889 5.156102 1.095905 7.711527 7.009126 5.465018 7.962110 8.948564 7.623239 3.807728 5.335064 2.856462 4.046011 4.470504 5.568968 6.162020 1.784030 0.000000 3.120584 4.278384 6.503785 5.725985 2.845760 4.018925 2.149587 3.052525 5.016519 4.633602 4.300276 5.140693 1.095562 7.678949 7.035746 5.457281 7.958427 8.893311 7.680181 2.697139 5.963056 4.213227 4.957651 5.612550 4.857668 6.146147 1.782231 1.757754 0.000000 5.999868 5.114960 3.359939 3.367056 7.865118 8.061804 7.233592 8.591790 8.945012 7.677171 9.422114 9.583388 8.324581 2.165907 2.165521 3.739031 1.082283 2.779865 2.778288 8.686846 9.314708 8.088506 6.614763 8.252440 10.103794 10.374223 8.027198 9.004868 9.002178 0.000000 2.073610 1.015983 2.370320 3.230538 2.408521 2.732697 2.505766 3.125006 3.604700 3.135502 3.918784 4.117299 4.000578 3.701470 4.300241 2.034254 4.533165 4.633158 5.625735 3.556028 4.300296 3.769569 2.594223 3.964500 4.753473 5.046602 4.431303 4.566699 4.504973 5.593581 0.000000 6.146713 4.856791 2.709340 4.722285 7.000547 7.082643 7.029919 7.321450 7.468266 7.208412 7.695929 7.764650 8.436936 2.139244 4.407850 3.975187 3.251127 1.093277 5.722816 7.541434 7.805001 7.997729 6.339090 7.644722 8.178940 8.296960 8.572510 9.123141 8.885419 3.536074 4.658211 0.000000 6.166147 4.848965 2.707434 4.721271 6.972297 6.736989 7.039410 7.557130 7.119927 6.551329 7.897316 7.688449 8.470989 2.139492 4.409744 3.973749 3.254359 1.093270 5.725947 7.983163 7.244165 7.369200 5.621730 6.800643 8.549397 8.205202 8.626768 8.984303 9.087725 3.541129 4.663117 1.759376 0.000000 6.819259 5.601808 3.339724 4.789810 8.051091 8.043536 7.865579 8.594895 8.577934 7.856364 9.094081 9.084005 9.203120 2.161611 4.045253 4.437074 2.658732 1.091206 5.101795 8.836133 8.819622 8.551220 6.858834 8.242907 9.685145 9.671247 9.181087 9.842994 9.795797 2.447529 5.646258 1.777924 1.778082 0.000000 4.993911 4.935066 4.707713 2.702300 7.407273 8.015645 6.222647 8.169023 9.235825 7.638632 9.368568 9.851118 6.738576 4.405967 2.137124 3.955435 3.247959 5.722215 1.093255 7.970272 9.842639 7.600869 6.748695 8.498741 10.048258 10.843972 6.044616 7.501416 7.366671 3.535480 5.841509 6.215128 6.462436 5.794377 0.000000 6.036368 5.659344 4.780821 3.340706 8.336692 8.709942 7.314464 9.180279 9.844263 8.174575 10.259222 10.561301 8.029020 4.046743 2.163072 4.426977 2.658284 5.104022 1.091310 9.131113 10.304639 8.265734 7.164326 8.881400 10.986638 11.489457 7.433209 8.702071 8.751324 2.448011 6.458490 5.796146 5.799536 4.894741 1.779393 0.000000 5.018010 4.928800 4.708965 2.698605 7.382618 7.714698 6.234097 8.383109 8.959972 7.024460 9.537650 9.794695 6.780834 4.408038 2.137475 3.955002 3.250933 5.725090 1.093222 8.391062 9.407956 6.938190 6.082335 7.751300 10.355009 10.777837 6.119755 7.331884 7.609238 3.539732 5.847833 6.462382 6.221907 5.796813 1.757887 1.779560 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:.3169,1.4796,-.2068;-.2327,.2405,-.1661;-1.932,-1.2712,-.1925;-2.4194,1.0715,-.0219;2.5298,.4016,-.2059;2.7414,-.3168,.988;1.5974,1.5729,-.236;3.1986,.0258,-1.3757;3.6221,-1.4027,.9623;2.0393,.0799,2.2643;4.0688,-1.0615,-1.3833;4.2797,-1.7776,-.2076;2.2024,2.9466,-.3073;-3.236,-1.5484,-.1467;-3.7255,.7842,.0192;-1.5935,.0292,-.1284;-4.189,-.5313,-.0404;-3.6203,-3.0007,-.2173;-4.6609,1.9557,.1344;3.0261,.5882,-2.2873;3.7959,-1.9614,1.8762;2.2085,1.135,2.4974;.9573,-.0558,2.1794;2.3922,-.5159,3.1078;4.5754,-1.3461,-2.2984;4.9557,-2.6252,-.1989;1.4189,3.7046,-.3221;2.8612,3.1212,.5509;2.822,3.0502,-1.2049;-5.247,-.7565,-.0048;.3373,-.5925,-.2818;-3.2466,-3.4398,-1.1462;-3.1574,-3.5491,.6075;-4.702,-3.1368,-.1708;-4.5163,2.629,-.7147;-5.7057,1.642,.167;-4.4303,2.526,1.038; 0.6730891 0.2012372 0.1736432 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 -801.688039295416 -801.738488615514 -0.050449320098 -801.738516500041 -0.000027884527 -801.738680597471 -0.000164097430 -801.738690622070 -0.000010024599 -801.738696089460 -0.000005467390 -801.738696317930 -0.000000228470 -801.738696350191 -0.000000032261 -801.738696354635 -0.000000004444 -801.738696355118 -0.000000000483 -801.738696355094 0.000000000025 -801.738696355 11 7.978949172751e+02 -4.562480844907e+03 1.613084497551e+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 0.17076 0.17653 0.17823 0.17990 0.18293 0.18402 0.18423 0.18927 0.19239 0.19332 0.19497 0.19814 0.20339 0.20778 0.20976 0.21211 0.21727 0.21765 0.22198 0.22230 0.22577 0.22907 0.23194 0.23696 0.24080 0.24507 0.24740 0.25083 0.25186 0.25574 0.25841 0.26000 0.26317 0.26512 0.26908 0.27034 0.27715 0.28444 0.28706 0.28823 0.28942 0.29541 0.30009 0.30492 0.30943 0.31263 0.31418 0.31643 0.32381 0.32561 0.33133 0.33436 0.33465 0.33893 0.34252 0.34508 0.34699 0.35239 0.35579 0.35991 0.36425 0.37064 0.37512 0.37625 0.37930 0.38210 0.38766 0.39629 0.40016 0.40325 0.40572 0.41198 0.41557 0.43016 0.43295 0.43578 0.44016 0.44140 0.44518 0.45253 0.45648 0.46483 0.46904 0.47273 0.47912 0.48265 0.48538 0.49226 0.49779 0.50250 0.50537 0.51166 0.51267 0.52000 0.52700 0.53300 0.53566 0.53810 0.54375 0.55119 0.55600 0.55985 0.56132 0.56699 0.56922 0.57388 0.57718 0.57893 0.58257 0.58678 0.58792 0.59550 0.59864 0.60150 0.60272 0.60658 0.61195 0.61720 0.61918 0.62123 0.62764 0.63638 0.63782 0.64301 0.64539 0.64737 0.65067 0.65740 0.65921 0.66302 0.66925 0.67341 0.67679 0.67828 0.68327 0.68771 0.69670 0.70009 0.70493 0.71052 0.71189 0.71485 0.72408 0.73057 0.73145 0.73721 0.73961 0.74278 0.74604 0.75028 0.75554 0.75734 0.76051 0.76226 0.76924 0.77502 0.78032 0.78213 0.79013 0.79481 0.79800 0.80164 0.80598 0.81417 0.81625 0.81988 0.82736 0.83816 0.83975 0.84769 0.85401 0.86679 0.87183 0.87787 0.88933 0.89119 0.89523 0.90116 0.91008 0.91505 0.91710 0.92886 0.93384 0.93707 0.94442 0.94622 0.95306 0.95660 0.96036 0.97018 0.97979 0.98455 0.99126 0.99697 1.00090 1.00907 1.01234 1.02181 1.02493 1.03494 1.03723 1.03910 1.04175 1.04901 1.05618 1.06297 1.07026 1.07362 1.08011 1.08827 1.09582 1.10225 1.10647 1.11271 1.11852 1.12537 1.13009 1.13286 1.13468 1.14632 1.15108 1.15938 1.16222 1.16729 1.17554 1.17672 1.17836 1.18252 1.18894 1.19146 1.19805 1.20504 1.21000 1.21312 1.22037 1.22736 1.23155 1.24004 1.24403 1.24589 1.25100 1.25743 1.25955 1.27148 1.27274 1.27510 1.28127 1.28895 1.29661 1.29901 1.30740 1.31075 1.31562 1.32307 1.32767 1.33041 1.33720 1.34497 1.35476 1.35955 1.36966 1.37839 1.38310 1.38808 1.39746 1.40319 1.40794 1.41247 1.41498 1.41994 1.42406 1.43323 1.43465 1.43730 1.44524 1.45203 1.45431 1.46184 1.47259 1.48519 1.48986 1.49395 1.49715 1.51405 1.51788 1.52636 1.53225 1.54155 1.54549 1.55109 1.55627 1.55969 1.56388 1.56951 1.58014 1.58909 1.59159 1.60068 1.60774 1.62165 1.63217 1.63641 1.65178 1.65504 1.66276 1.67340 1.68701 1.70377 1.71162 1.71599 1.72219 1.73191 1.73667 1.74452 1.75273 1.76505 1.77122 1.78271 1.80668 1.82305 1.83077 1.83853 1.84548 1.85930 1.86459 1.87289 1.88779 1.89087 1.89574 1.90575 1.91512 1.91946 1.93273 1.94030 1.95280 1.95775 1.96463 1.97361 1.98714 1.99522 2.00898 2.01540 2.02731 2.04425 2.04879 2.05967 2.06332 2.06616 2.07278 2.07610 2.07872 2.09403 2.09810 2.10450 2.11255 2.13042 2.13091 2.15008 2.15808 2.17456 2.18242 2.18356 2.20184 2.21881 2.23657 2.24591 2.27215 2.28525 2.29177 2.29957 2.31429 2.35425 2.35610 2.37044 2.38705 2.39720 2.40477 2.41120 2.43209 2.44658 2.46133 2.48239 2.48564 2.50425 2.51842 2.52434 2.53466 2.54574 2.57124 2.58982 2.60631 2.61877 2.62297 2.63275 2.64416 2.66636 2.67107 2.69042 2.69847 2.71018 2.71780 2.72573 2.76781 2.77153 2.77733 2.78911 2.79345 2.79433 2.79674 2.80538 2.81459 2.82289 2.83142 2.83859 2.84442 2.84895 2.85227 2.86098 2.86500 2.87120 2.87437 2.88601 2.89180 2.90040 2.90818 2.91248 2.92036 2.92281 2.92605 2.93437 2.94247 2.94667 2.95768 2.96632 2.98315 2.99086 2.99749 3.00336 3.00912 3.01258 3.02271 3.03769 3.05237 3.05662 3.07006 3.07452 3.09327 3.09960 3.10314 3.13599 3.13992 3.15664 3.17392 3.17904 3.18249 3.18604 3.19310 3.20462 3.21148 3.22187 3.22930 3.23907 3.24367 3.24714 3.25247 3.26254 3.26801 3.27949 3.28691 3.29351 3.30187 3.31050 3.31905 3.32311 3.33258 3.33736 3.33958 3.34880 3.35348 3.36721 3.37935 3.38768 3.39252 3.40017 3.41345 3.42470 3.42983 3.45149 3.46269 3.46461 3.47489 3.47599 3.47796 3.48509 3.49390 3.51410 3.51969 3.53523 3.53720 3.54802 3.55219 3.56895 3.57691 3.59123 3.59531 3.61941 3.62829 3.64184 3.65647 3.66641 3.67794 3.68133 3.69076 3.69510 3.71384 3.72142 3.72844 3.75692 3.76426 3.78499 3.78746 3.79564 3.80857 3.82192 3.84485 3.85586 3.86781 3.88805 3.89280 3.89594 3.90206 3.92223 3.94933 3.95660 3.97412 3.98704 3.99156 4.01380 4.04068 4.05474 4.06006 4.07809 4.09052 4.09746 4.11310 4.11587 4.12844 4.13851 4.15516 4.16284 4.16408 4.18507 4.20964 4.21458 4.24218 4.24671 4.25352 4.25610 4.26571 4.27646 4.28116 4.28346 4.29195 4.29874 4.30436 4.30638 4.31116 4.31956 4.32461 4.32658 4.33739 4.34080 4.34956 4.35363 4.36091 4.37177 4.37854 4.37937 4.38168 4.38891 4.39602 4.41217 4.41554 4.42774 4.43173 4.44525 4.44910 4.45453 4.46602 4.47318 4.48366 4.48589 4.50431 4.51133 4.51539 4.52821 4.53043 4.53657 4.53956 4.55627 4.58924 4.60322 4.60791 4.61634 4.62532 4.63055 4.64088 4.65603 4.66140 4.68190 4.71454 4.71868 4.74414 4.75446 4.77974 4.78378 4.79629 4.81131 4.82607 4.83855 4.84406 4.88062 4.89709 4.92761 4.93897 4.99314 5.00684 5.02074 5.03725 5.05527 5.09043 5.13761 5.22354 5.23031 5.27113 5.30387 5.33729 5.34990 5.38000 5.40512 5.46196 5.47964 5.60029 5.65498 5.70545 5.74937 5.76553 5.76813 5.77461 5.77979 5.79697 5.81113 5.82617 5.83202 5.84161 5.88457 5.91604 5.94554 5.95001 5.97237 6.03599 6.05000 6.13906 6.19324 6.24456 6.29211 6.56189 6.60147 6.78497 7.04618 7.09324 7.11755 7.12411 7.14668 7.16046 7.19140 7.19994 7.21095 7.22205 7.24328 7.29400 7.30241 7.31089 7.32208 7.33026 7.34621 7.34906 7.35812 7.37377 7.38685 7.39788 7.42462 7.43438 7.43776 7.44324 7.44367 7.44867 7.46580 7.48605 7.50948 7.52781 7.54525 7.55596 7.58469 7.60996 7.64225 7.65254 7.66593 7.69366 7.69811 7.76926 7.78379 7.84073 7.84915 7.86999 7.89101 7.90699 7.93502 7.94922 7.96111 7.98370 7.99233 8.05128 8.05898 8.06780 8.08575 8.09537 8.10377 8.13950 8.21663 8.23077 8.28509 8.30767 8.31787 8.32723 8.35554 8.37264 8.45273 8.47584 8.48988 8.51357 8.61021 8.62762 8.82424 9.38726 10.17953 10.39564 10.42340 10.44067 10.44962 10.52590 10.55013 10.60059 10.69879 10.73875 10.79563 10.88863 10.93881 11.04675 11.11410 11.25780 11.35667 11.54833 11.71095 11.86369 24.02122 24.37502 24.40873 24.42321 24.43493 24.60830 24.95193 24.97007 25.10053 25.18968 25.21222 25.35153 25.39712 25.56012 25.77412 36.13910 36.32036 36.35269 36.39626 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 -0.779370 -0.269454 -0.948848 -1.063543 0.530861 0.848576 0.572080 -0.389104 -0.583305 -0.774408 -0.350597 -0.299591 -0.515540 0.559131 0.610455 1.176369 -0.658163 -0.243216 -0.169790 0.132854 0.121794 0.173264 0.200078 0.133789 0.134527 0.133029 0.145762 0.164105 0.157382 0.112071 0.270839 0.151937 0.152361 0.128611 0.153312 0.128228 0.153516 -0.00000 0.4641 -1.2556 0.2648 1.3646 -97.0765 -111.9709 -110.0249 1.2427 -1.1699 -0.7491 9.2809 -5.6134 -3.6675 1.2427 -1.1699 -0.7491 -76.3450 -2.6281 -0.7688 1.5513 -19.7966 -7.3078 15.6810 -0.0996 1.7654 -3.2155 -6298.4186 -1759.6509 -631.4331 -92.1998 -46.2839 22.6380 -4.5228 -9.9696 -6.1259 -1269.8021 -1178.0728 -395.6700 6.4497 7.0725 -12.4963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-11T00:00:00.000 0 Single Point ferimzone_E CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7386964 RMSD=7.111e-09 Dipole=-0.2198434,-0.4298773,-0.234734 Quadrupole=5.9891583,-4.3854139,-1.6037444,-0.0605783,-3.0490665,-0.1235591 PG=C01 [X(C15H18N4)] 0 -0.2196441189 1.3090111576 0.7945344099 0 0.2597222561 0.1959344218 0.1858043593 0 1.8640858148 -1.14303382 -0.7122707781 0 2.3918493786 1.1204868587 -0.118188574 0 -2.4185720421 0.2063449313 0.8827551785 0 -2.9142208298 -0.0368992083 -0.4138878284 0 -1.4579458685 1.3271992555 1.1341418456 0 -2.8284735457 -0.5994240434 1.9502856132 0 -3.8089160399 -1.0962689962 -0.5949276468 0 -2.4944737803 0.8285982991 -1.5774722653 0 -3.7168894123 -1.6530709155 1.7501577434 0 -4.2078614625 -1.9006858788 0.4706667892 0 -1.9794546886 2.5517597239 1.8317755191 0 3.1146735959 -1.3252336878 -1.1392111504 0 3.6450270834 0.9272515843 -0.5449215953 0 1.5699777022 0.0746589526 -0.2220791686 0 4.0594899764 -0.2972470454 -1.0719854248 0 3.4489945811 -2.6845780102 -1.688917649 0 4.5767466509 2.1013038236 -0.4256749597 0 -2.4387898544 -0.4003377506 2.9430349486 0 -4.2002376221 -1.2911665271 -1.5881034579 0 -2.6700313289 1.8873573716 -1.3666420726 0 -1.4261985037 0.7203876932 -1.7860946076 0 -3.0463012035 0.5654899812 -2.481459215 0 -4.0210484392 -2.2738467728 2.5850862164 0 -4.9013680771 -2.716643816 0.3008412634 0 -1.1832019928 3.2869730667 1.9509015157 0 -2.803154638 2.996832906 1.2621827469 0 -2.3826049817 2.2932743205 2.8171240235 0 5.0744632961 -0.445921705 -1.4170393085 0 -0.3026583929 -0.64687404 0.1108099427 0 3.2715963687 -3.4481163649 -0.9268188476 0 2.7957622482 -2.9153450769 -2.5346561796 0 4.4881248381 -2.7453498232 -2.0164016131 0 4.6478138141 2.4119951791 0.6200908885 0 5.5760592464 1.8686510318 -0.797433636 0 4.1756150747 2.950454572 -0.9852924503