Gaussian 16 GINC-HIRUELA ALCAMI Optimization Dimpropyridaz CONF2 gas EM64L-G16RevC.01 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 81 81 622 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C16H23N5O)] C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 278.2040999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4437,-2.7415,.3658;-2.0937,-.5849,-.4913;-1.5604,.1429,-1.4746;2.4551,-.8239,-.2807;1.635,2.5819,.8176;2.3138,3.3282,-.0226;-3.5168,-.4465,-.2198;-3.8318,.9876,.2375;-4.315,-.8946,-1.4374;-1.1838,-1.3115,.1812;-5.2945,1.113,.6535;-2.9201,1.4275,1.3791;.0395,-1.0132,-.402;-.2752,-.0985,-1.4296;-1.5254,-2.2,1.3234;1.3338,-1.6067,-.0499;3.7675,-1.4641,-.1965;2.4192,.5749,-.2368;4.357,-1.4316,1.2038;3.1473,1.3632,-1.104;1.6826,1.2693,.7319;3.0496,2.7401,-.9473;-3.7332,-1.1226,.6123;-3.6531,1.6482,-.6167;-4.1658,-.2114,-2.2726;-4.0064,-1.8901,-1.7561;-5.3789,-.9373,-1.2113;-5.9828,.9233,-.1694;-5.5012,2.1197,1.0173;-5.5394,.4192,1.4616;-1.8702,1.4599,1.0884;-3.0161,.7656,2.2441;-3.1863,2.4312,1.7121;.3865,.3668,-2.1437;-.6342,-2.7012,1.6872;-1.9684,-1.6428,2.1507;-2.2344,-2.9747,1.028;3.6611,-2.4905,-.5412;4.4358,-.9639,-.8993;3.7273,-1.9795,1.9033;5.3442,-1.895,1.2054;4.4725,-.4095,1.5674;3.7595,.9432,-1.8911;1.1038,.7345,1.4751;3.589,3.4092,-1.6064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437708/Gau-2030578.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437708/" 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 Dimpropyridaz CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2135 1.3345 1.4553 1.3447 1.3085 1.3868 1.4627 1.3999 1.3129 1.3162 1.32 1.5378 1.5234 1.0937 1.5259 1.5258 1.0945 1.0893 1.0898 1.0885 1.3876 1.4869 1.0895 1.0902 1.0929 1.0898 1.0934 1.0904 1.4113 1.4668 1.079 1.0853 1.0914 1.0909 1.5197 1.0879 1.0912 1.3797 1.4012 1.089 1.0905 1.091 1.3892 1.082 1.0832 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.4457 113.1301 128.2973 105.4546 117.9599 122.5484 117.2926 120.4301 118.8982 110.1516 109.5881 106.0586 113.8724 108.0397 108.8152 110.7394 111.6535 107.2984 110.1896 108.6375 108.1989 110.8868 110.736 110.9555 108.0557 108.5243 107.5614 105.6742 123.478 130.8344 112.6682 110.4045 111.3537 107.0432 107.8466 107.2755 112.6186 111.399 110.3621 108.2739 106.8177 107.1113 104.4055 126.1601 129.3308 111.3269 119.9973 128.6571 110.1701 111.7441 111.4509 108.3623 107.2463 107.6978 120.7713 122.7161 116.4332 113.0617 107.876 108.1672 110.4889 110.2489 106.7595 122.5257 122.0313 115.389 110.9031 110.0869 111.6016 107.9812 108.5735 107.5632 117.2806 122.2753 120.4342 123.9378 115.3656 120.6966 124.0407 115.3791 120.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 175.3122 -0.932 -63.2366 62.7898 -179.9095 112.3613 -121.6123 -4.3116 0.9611 179.7591 -174.8303 3.9677 0.5165 179.078 8.7307 -168.1142 -153.9485 29.2067 -89.2011 33.2813 148.414 74.3955 -163.1221 -47.9894 -142.5887 40.2092 54.6236 -122.5785 -0.407 -0.8458 179.0927 0.6421 -179.7194 -174.5876 -51.3994 66.9984 61.8438 -174.968 -56.5702 -59.1576 64.0306 -177.5716 -67.4983 52.448 171.8193 56.3754 176.3217 -64.307 176.9431 -63.1106 56.2606 -62.8297 177.5496 58.4955 173.14 53.5193 -65.5348 54.7676 -64.853 176.0928 62.8946 -58.9831 -177.8332 -173.6053 64.5169 -54.3331 -54.964 -176.8418 64.3082 -0.5769 -177.1507 -179.2517 4.1745 178.4994 -60.9816 59.5726 -3.0303 117.4886 -121.9571 0.0409 -178.3637 176.4645 -1.9401 30.6992 -152.523 -145.0092 31.7687 62.1593 -178.4 -59.0351 -58.8538 60.5868 179.9517 -176.6256 -57.1849 62.18 -178.835 2.302 -1.4604 179.6766 179.1715 -0.7638 1.7827 -178.1527 0.3613 -179.2593 179.2463 -0.3743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 644 A 622 A 976 644 1881.9408670433 45 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= 622 RedAO= T EigKep= 2.07D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.66D-07 NBFU= 620 Berny optimization. local minimum Step number 11 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00354 0.00417 0.00421 0.00504 0.00514 0.00910 0.00945 0.01055 0.01205 0.01542 0.01669 0.01728 0.01821 0.02038 0.02189 0.02213 0.02238 0.02291 0.02315 0.02390 0.02453 0.02639 0.03135 0.03210 0.03620 0.03956 0.04283 0.04699 0.04944 0.05242 0.05320 0.05425 0.05482 0.05572 0.05640 0.05649 0.05653 0.05693 0.05738 0.05782 0.06497 0.07302 0.07513 0.09566 0.12861 0.15217 0.15811 0.15911 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16015 0.16016 0.16026 0.16074 0.16174 0.16490 0.17002 0.17365 0.18196 0.21905 0.22122 0.22838 0.23416 0.24052 0.24290 0.24424 0.24499 0.24626 0.24914 0.25101 0.25337 0.25985 0.28392 0.29835 0.30071 0.30444 0.30863 0.31975 0.33351 0.34321 0.34398 0.34431 0.34503 0.34650 0.34671 0.34700 0.34704 0.34757 0.34768 0.34778 0.34820 0.34886 0.34904 0.34928 0.34988 0.35076 0.35106 0.35292 0.35374 0.35615 0.35732 0.35780 0.36142 0.36294 0.39417 0.40017 0.41642 0.43013 0.44784 0.45732 0.47031 0.48071 0.49954 0.51315 0.54879 0.57800 0.59461 0.61984 0.62949 0.97572 -3.48703279e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.31448 2.56799 2.77953 2.56143 2.49584 2.64557 2.79472 2.66982 2.52092 2.50804 2.51833 2.92396 2.89411 2.06611 2.90050 2.90046 2.06976 2.06263 2.06428 2.06112 2.64018 2.82129 2.06297 2.06529 2.07145 2.06285 2.07145 2.06482 2.68089 2.78061 2.03915 2.05567 2.06735 2.06728 2.88760 2.05782 2.06277 2.61945 2.65979 2.06179 2.06621 2.06651 2.63680 2.04669 2.04855 2.05042 2.07031 1.96890 2.24185 1.83467 2.04380 2.14557 2.05164 2.09430 2.07175 1.91950 1.90686 1.84463 1.99538 1.88682 1.90449 1.93849 1.94142 1.86298 1.92847 1.90075 1.88950 1.92394 1.92449 1.93459 1.88916 1.90278 1.88786 1.84735 2.16042 2.27520 1.96327 1.92288 1.93689 1.87512 1.88644 1.87601 1.95314 1.93599 1.92755 1.89136 1.87592 1.87714 1.82692 2.19137 2.26303 1.94684 2.09283 2.24339 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0.00003 -0.00001 0.00006 0.00002 0.00037 0.00048 0.00033 0.00044 0.00002 0.00002 0.00004 0.00003 0.00004 0.00005 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 -0.00000 -0.00000 0.00001 2.31447 2.56789 2.77958 2.56150 2.49587 2.64553 2.79470 2.66987 2.52089 2.50809 2.51837 2.92398 2.89411 2.06610 2.90046 2.90048 2.06976 2.06263 2.06427 2.06112 2.64015 2.82128 2.06297 2.06529 2.07144 2.06284 2.07144 2.06481 2.68084 2.78063 2.03915 2.05567 2.06734 2.06728 2.88762 2.05782 2.06277 2.61946 2.65970 2.06179 2.06620 2.06651 2.63676 2.04669 2.04855 2.05042 2.07037 1.96889 2.24181 1.83472 2.04385 2.14556 2.05164 2.09428 2.07178 1.91949 1.90686 1.84463 1.99538 1.88681 1.90450 1.93850 1.94142 1.86295 1.92847 1.90076 1.88951 1.92394 1.92448 1.93460 1.88916 1.90278 1.88787 1.84732 2.16042 2.27523 1.96327 1.92286 1.93689 1.87513 1.88645 1.87601 1.95316 1.93596 1.92754 1.89138 1.87591 1.87715 1.82695 2.19135 2.26301 1.94680 2.09284 2.24342 1.90786 1.94293 1.93965 1.90703 1.88140 1.88365 2.09925 2.13891 2.04354 1.96312 1.86702 1.88348 1.92873 1.93419 1.88414 2.13743 2.12496 2.02013 1.91988 1.92308 1.93908 1.89349 1.90078 1.88657 2.04714 2.12669 2.10916 2.16537 2.01746 2.10034 2.16729 2.00797 2.10789 3.06550 -0.01208 -1.09243 1.11102 -3.12507 1.97380 -2.10594 -0.05884 0.01330 3.13471 -3.05653 0.06487 0.00588 3.13190 0.13683 -2.94754 -2.68899 0.50983 -1.51403 0.60678 2.63024 1.32917 -2.83321 -0.80974 -2.46693 0.71551 0.99175 -2.10900 -0.00874 -0.01319 3.13463 0.01310 -3.13828 -3.06815 -0.91237 1.14536 1.06254 -3.06486 -1.00713 -1.06215 1.09364 -3.13182 -1.16405 0.92078 3.01080 0.99523 3.08006 -1.11310 3.11018 -1.08817 1.00185 -1.09816 3.09342 1.01776 3.02184 0.93024 -1.14542 0.94858 -1.14302 3.06450 1.05300 -1.06157 -3.14108 -3.06869 1.09993 -0.97958 -0.98860 -3.10317 1.10052 -0.00879 -3.09000 -3.12836 0.07361 3.10595 -1.06884 1.03144 -0.06113 2.04727 -2.13564 0.00183 -3.12250 3.07961 -0.04472 0.50691 -2.69331 -2.55878 0.52419 1.06754 -3.12889 -1.03852 -1.01770 1.06905 -3.12377 -3.10557 -1.01882 1.07155 -3.12710 0.03630 -0.02407 3.13934 3.13309 -0.01502 0.02975 -3.11835 0.00440 -3.12687 3.12441 -0.00686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001668 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.743520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2248 1.3589 1.4709 1.3554 1.3207 1.4 1.4789 1.4128 1.334 1.3272 1.3326 1.5473 1.5315 1.0933 1.5349 1.5349 1.0953 1.0915 1.0924 1.0907 1.3971 1.493 1.0917 1.0929 1.0962 1.0916 1.0962 1.0927 1.4187 1.4714 1.0791 1.0878 1.094 1.094 1.5281 1.089 1.0916 1.3862 1.4075 1.0911 1.0934 1.0936 1.3953 1.0831 1.084 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.62 112.8099 128.4484 105.1191 117.1009 122.9321 117.5504 119.9943 118.7025 109.9793 109.2548 105.6893 114.3268 108.1066 109.1193 111.0671 111.2351 106.7407 110.4932 108.905 108.2605 110.2338 110.2653 110.8439 108.2409 109.0211 108.1662 105.8453 123.7829 130.3595 112.4871 110.1726 110.9757 107.4363 108.0852 107.4872 111.9066 110.9241 110.4402 108.367 107.482 107.5525 104.6747 125.5563 129.662 111.5457 119.9105 128.5367 109.3126 111.3206 111.1338 109.2647 107.7975 107.9253 120.2771 122.551 117.086 112.4793 106.9719 107.916 110.5089 110.8209 107.9513 122.4669 121.7526 115.7424 110.0018 110.1837 111.1013 108.4886 108.9072 108.092 117.293 121.8514 120.8436 124.0674 115.5928 120.3388 124.1779 115.0503 120.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 175.6311 -0.6961 -62.5993 63.6491 -179.0614 113.0766 -120.675 -3.3855 0.7648 179.6065 -175.1178 3.7239 0.3405 179.4457 7.8549 -168.8605 -154.0451 29.2396 -86.7492 34.7653 150.6993 76.1468 -162.3387 -46.4047 -141.3805 40.9609 56.7957 -120.8629 -0.5023 -0.7556 179.5995 0.7516 -179.8091 -175.7835 -52.2665 65.6329 60.8881 -175.5948 -57.6955 -60.8475 62.6696 -179.4311 -66.6905 52.7623 172.5112 57.0277 176.4805 -63.7706 178.2058 -62.3414 57.4075 -62.9259 177.2343 58.3071 173.1334 53.2937 -65.6335 54.3448 -65.495 175.5778 60.3323 -60.8227 -179.9705 -175.8238 63.0212 -56.1266 -56.644 -177.799 63.0532 -0.5038 -177.0426 -179.2404 4.2208 177.9643 -61.2341 59.1026 -3.4981 117.3036 -122.3597 0.103 -178.9054 176.445 -2.5634 29.0228 -154.3425 -146.6262 30.0084 61.1646 -179.2736 -59.5051 -58.3119 61.2499 -178.9815 -177.9358 -58.3741 61.3945 -179.1699 2.0804 -1.3802 179.8701 179.5128 -0.8583 1.7058 -178.6653 0.2526 -179.1562 179.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0513667476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 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1.092370 3.473882 4.085301 4.706021 4.370012 4.184482 3.967781 5.622664 7.967520 7.114752 8.873313 7.947792 7.063251 8.565582 2.505621 3.752446 1.769481 0.000000 7.252214 3.399431 4.012689 7.947881 8.257528 9.029821 2.173441 2.880051 1.090698 4.461769 2.791556 4.302794 5.511924 5.216816 4.818229 6.876329 9.272749 8.098812 10.061422 8.926710 7.776776 9.323912 2.481870 3.187908 1.776794 1.767999 0.000000 8.341818 4.209990 4.701304 8.697799 8.028293 8.816167 2.840699 2.197578 2.797189 5.351544 1.091678 3.487545 6.375898 5.971704 5.715038 7.792448 10.122326 8.525351 10.743650 9.309731 7.869783 9.397777 3.181325 2.489213 3.018571 3.816999 2.241828 0.000000 8.545534 4.631482 5.090700 8.673686 7.341080 8.181059 3.490983 2.169619 4.093503 5.624151 1.092906 2.711909 6.569731 6.223084 5.947391 7.911651 10.108463 8.297490 10.543255 9.085011 7.393915 8.979167 3.745339 2.526243 4.275742 5.129184 3.812324 1.761028 0.000000 7.795258 4.119757 4.993632 8.377591 7.727433 8.721399 2.783369 2.182195 3.421260 4.915894 1.096162 2.823962 6.115636 6.082718 4.876264 7.389290 9.737320 8.283532 10.131577 9.259925 7.484439 9.405654 2.554708 3.073147 4.038203 4.259505 3.005084 1.770958 1.765219 0.000000 5.383540 2.566004 2.904031 5.144067 3.893484 4.943225 2.814711 2.190350 4.227601 2.967978 3.485002 1.091614 3.460648 3.381029 3.651084 4.584927 6.548931 4.700274 6.898545 5.635629 3.725871 5.680861 3.170836 2.484323 4.403792 4.866385 4.828059 4.346755 3.715335 3.837614 0.000000 6.042617 3.230418 4.101028 6.364588 5.431272 6.585851 2.805800 2.181530 4.260866 3.520589 2.801700 1.096163 4.498529 4.741360 3.516086 5.548141 7.674451 6.157660 7.850305 7.236680 5.169462 7.363657 2.596328 3.067440 4.781042 4.915299 4.526361 3.831797 3.077323 2.660965 1.774059 0.000000 7.087268 3.898499 4.251040 6.878945 5.071366 6.028395 3.495210 2.172798 4.746938 4.532355 2.737810 1.092654 5.191454 4.988518 4.974137 6.338652 8.271343 6.326168 8.532574 7.148661 5.226081 6.959752 3.772534 2.504175 4.905299 5.622186 5.002976 3.724730 2.470836 3.147870 1.761289 1.765753 0.000000 4.166036 3.154118 2.080884 3.048418 3.892017 4.112017 4.469480 4.922921 4.964545 3.285990 6.421580 4.988502 2.254883 1.079074 4.737823 3.044136 4.367729 2.800133 5.533284 3.119516 3.271729 3.757849 5.209044 4.519619 4.617133 4.997895 6.030066 6.727066 6.946251 6.988397 4.119364 5.641653 5.656496 0.000000 2.401694 3.380555 4.372202 4.108497 5.911466 7.020957 4.158362 5.139298 5.174293 2.118136 6.189653 4.771129 2.758476 4.077415 1.087813 2.813530 4.908028 4.911563 5.094169 6.247483 4.770839 7.142015 3.673920 5.793929 5.862264 4.881492 5.867472 6.796915 6.958984 5.911224 4.355705 4.331894 5.776396 5.009243 0.000000 3.969217 2.862816 4.093108 5.137603 5.846079 7.053584 3.105247 3.794730 4.381550 2.147894 4.652687 3.335182 3.313913 4.269111 1.093994 3.960470 6.200466 5.537787 6.349473 6.846239 4.989403 7.459554 2.426654 4.644697 5.161184 4.419000 4.883249 5.380038 5.360087 4.272644 3.238197 2.694798 4.315594 5.309059 1.779168 0.000000 3.721300 2.846943 4.086781 5.342053 6.894395 7.961510 3.118614 4.378887 3.850062 2.145554 5.182888 4.492440 3.336679 4.282029 1.093958 3.968862 6.303508 6.049722 6.721675 7.289808 5.881915 8.115004 2.442451 5.123963 4.717925 3.462921 4.390388 5.603022 6.111405 4.826570 4.409549 4.059959 5.564904 5.322344 1.762824 1.769251 0.000000 2.394709 6.080165 5.956337 2.076815 5.657678 6.033743 7.497206 8.345145 8.196988 5.033564 9.785619 7.952351 3.919548 4.719725 5.483725 2.536201 1.088951 3.338216 2.164881 3.955119 4.449046 5.314105 7.615493 8.435505 8.337694 7.776855 9.212941 10.283612 10.434623 9.914694 7.019821 8.025620 8.771459 4.676634 4.775719 6.265124 6.079746 0.000000 3.711654 6.625548 6.207919 2.090908 4.852362 4.898336 8.086075 8.679637 8.847500 5.776131 10.189543 8.178343 4.468588 4.890458 6.493302 3.302149 1.091573 2.635405 2.170767 2.704835 3.905134 3.989125 8.374039 8.599563 8.814762 8.591783 9.902234 10.721336 10.700510 10.462630 7.140766 8.417575 8.839412 4.523829 5.923268 7.140553 7.238131 1.763538 0.000000 2.769023 6.399531 6.597365 2.766177 5.162077 5.883647 7.663482 8.273205 8.727422 5.178438 9.618329 7.479235 4.402197 5.507943 5.188823 3.054912 2.160059 3.598730 1.091054 4.592081 4.013259 5.625427 7.559255 8.570354 9.048265 8.482867 9.634828 10.333796 10.139384 9.584523 6.584206 7.317777 8.189167 5.732951 4.304899 5.609308 6.007092 2.490744 3.069768 0.000000 4.030357 7.754938 7.723366 3.439452 5.869006 6.245097 9.112037 9.714037 10.078244 6.617445 11.127408 8.960463 5.615438 6.498400 6.813916 4.201647 2.164109 4.134931 1.093390 4.653312 4.877762 5.703638 9.120103 9.880161 10.279355 9.794451 11.047640 11.801892 11.628398 11.182357 7.990835 8.914027 9.621800 6.454362 5.954732 7.311299 7.589174 2.513183 2.501059 1.772712 0.000000 3.964668 6.903567 6.811952 2.771189 4.219261 4.676102 8.221521 8.583738 9.329147 5.887243 10.001111 7.684183 4.885943 5.644672 6.228928 3.709657 2.175771 2.936200 1.093553 3.559780 3.358567 4.372797 8.302867 8.706889 9.478980 9.229366 10.282344 10.745678 10.380860 10.121780 6.677675 7.709372 8.222970 5.602661 5.535462 6.547242 7.165435 3.076840 2.533779 1.777495 1.770305 0.000000 4.919081 6.266281 5.438048 2.729970 3.839217 3.378788 7.675233 7.995867 8.353361 5.854358 9.527234 7.592738 4.480578 4.216234 6.972507 3.983982 2.990278 2.163092 4.041030 1.083064 3.374356 2.160926 8.234326 7.643819 8.060337 8.300486 9.420356 9.990370 9.906099 10.025501 6.529889 8.115164 8.085792 3.443453 6.739316 7.522082 7.755684 3.714200 2.310073 4.853505 4.606491 3.888818 0.000000 3.692360 4.073386 4.077563 2.711660 2.044408 3.257769 5.185694 5.224183 6.479201 3.423174 6.615928 4.222317 2.823956 3.346635 4.052195 2.823706 3.837005 2.167397 3.891534 3.362854 1.084046 3.719758 5.377250 5.364215 6.622320 6.687209 7.340540 7.418178 6.907208 6.824570 3.195789 4.390308 4.722834 3.691273 3.945827 4.057633 5.119531 4.582357 4.416505 3.760992 4.971496 3.511059 4.300317 0.000000 6.847441 7.130050 6.160172 4.603882 3.248678 2.043948 8.332536 8.184956 9.111556 7.027255 9.627311 7.629589 5.844144 5.256241 8.225622 5.749806 5.131732 3.372060 5.755591 2.161788 3.720696 1.085036 9.015400 7.658111 8.673272 9.344505 10.093493 10.143307 9.736916 10.271563 6.604611 8.322175 7.789133 4.448122 8.183573 8.508650 9.112965 6.034316 4.556465 6.519501 6.381411 5.165427 2.505714 4.801290 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4232,-2.7889,-.1895;2.0807,-.4992,.5209;1.5172,.3316,1.4367;-2.5087,-.8514,.3172;-1.8269,2.5209,-1.037;-2.5363,3.3076,-.2261;3.521,-.3752,.2492;3.8304,1.0241,-.3339;4.3057,-.7171,1.5192;1.1745,-1.3031,-.0873;5.31,1.1444,-.7242;2.9302,1.3364,-1.5372;-.0655,-.9607,.4578;.2251,.0605,1.3987;1.5255,-2.303,-1.1389;-1.3469,-1.6134,.146;-3.8005,-1.5685,.2519;-2.5335,.5539,.1742;-4.3278,-1.6936,-1.1768;-3.286,1.3729,1.0015;-1.8283,1.2064,-.8545;-3.2448,2.7452,.7525;3.742,-1.1203,-.5198;3.6116,1.7506,.4561;4.1228,.034,2.2897;3.9922,-1.6888,1.9076;5.3759,-.7623,1.3138;5.9775,1.0467,.1342;5.5018,2.1195,-1.1789;5.5856,.3786,-1.4584;1.8725,1.3293,-1.2673;3.0863,.6089,-2.3421;3.1598,2.3264,-1.9388;-.4547,.588,2.0498;.6285,-2.8416,-1.4369;1.9646,-1.8197,-2.0166;2.2455,-3.0353,-.7621;-3.6394,-2.5538,.6868;-4.5132,-1.0346,.8832;-3.6226,-2.2603,-1.7866;-5.2878,-2.2169,-1.1801;-4.4761,-.7091,-1.6293;-3.8689,.9749,1.823;-1.2334,.6353,-1.5581;-3.8014,3.4391,1.3739; 0.4627923 0.1819262 0.1503907 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 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= 622 RedAO= T EigKep= 2.34D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.77D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 1.25492467e-01 -8.54769867e-01 3.33066585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001516169 -0.016437707 0.006012369 -0.009597295 -0.004032177 0.005566054 -0.005323547 0.012592362 -0.013667206 0.001902395 0.000657179 -0.002011479 -0.010453056 0.001976116 0.013541548 0.002016602 0.017062810 -0.002934799 -0.005834008 -0.001934361 0.002631696 -0.000895260 0.002509783 -0.000512476 -0.003279843 -0.002022145 -0.003270313 0.001650005 -0.006547721 0.007670262 -0.004423053 0.001343667 0.000055359 0.003069954 0.002343621 0.002868713 0.004492904 -0.001407646 -0.000198166 0.013193964 0.001809030 -0.006367413 0.000284336 -0.002255440 0.003394529 -0.006414227 0.007439665 -0.002595960 0.007171346 -0.003822513 -0.003640009 0.000443762 0.002965916 0.000111204 0.001962191 -0.000488880 0.004004619 0.003768957 -0.000253043 -0.004805824 -0.002332911 -0.008238758 0.004014374 0.006862916 -0.001004288 -0.008371481 0.000214727 0.000326240 -0.000008796 0.000606041 -0.000244287 -0.000915138 0.001034570 0.001256759 -0.000746082 0.001278616 -0.001613533 -0.000254334 -0.001494683 0.000109233 0.000714207 -0.000855948 -0.000420330 -0.001289065 -0.000085853 0.001786016 0.000704001 -0.000022948 -0.001601369 0.001680273 0.001258417 -0.000977337 -0.001045638 -0.000376380 -0.001570140 0.001078293 -0.000579121 0.001619385 0.000385377 0.000471398 0.000125896 0.000242267 0.002640341 -0.000419151 -0.000659664 -0.001047971 0.001518939 0.000833117 -0.001531959 -0.001197513 -0.001028024 -0.001823588 -0.001035792 0.000421239 0.000252644 0.000739229 -0.000367422 -0.001844012 -0.000802409 0.000330207 0.001878407 -0.001030972 -0.000227248 -0.000381890 0.001954663 0.000035529 0.000207151 -0.000816443 -0.000395572 -0.000276493 -0.001034652 -0.000046487 0.000696232 0.001072100 -0.000936644 0.017062810 0.004254336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.814284533744 -972.814285819746 -0.000001286002 -972.814285810899 0.000000008848 -972.814285839033 -0.000000028135 -972.814285840198 -0.000000001164 -972.814285840648 -0.000000000451 -972.814285840585 0.000000000063 -972.814285840489 0.000000000096 -972.814285840534 -0.000000000045 -972.814285841 9 9.686180859614e+02 -5.994108348042e+03 2.186762682581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548905270 LenY= 7548489890 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) PT34762.600S Sun Aug 4 07:56:17 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.290808 0.534802 -0.184202 0.250444 0.117654 -0.006882 -0.389996 0.322420 -0.558489 0.271531 -0.616110 -0.549633 0.304341 -0.440435 -0.613757 -0.117275 -0.203077 -0.054871 -0.390447 0.127334 -0.786225 -0.257025 0.145437 0.174332 0.190184 0.147209 0.139758 0.137401 0.144958 0.139368 0.168551 0.133798 0.147807 0.132312 0.188773 0.164425 0.167335 0.177412 0.136915 0.166747 0.144255 0.143230 0.133466 0.162351 0.144681 -0.00000 -19.10448 -14.39726 -14.36655 -14.35457 -14.35079 -14.33707 -10.29335 -10.25519 -10.23196 -10.23041 -10.22729 -10.22599 -10.22122 -10.21369 -10.20380 -10.18602 -10.18590 -10.18435 -10.17216 -10.17132 -10.16870 -10.16306 -1.06471 -1.05727 -1.02877 -0.96581 -0.87186 -0.83983 -0.82972 -0.82911 -0.80053 -0.77250 -0.74601 -0.72508 -0.69553 -0.68363 -0.68108 -0.66422 -0.65133 -0.62635 -0.60097 -0.58802 -0.55450 -0.54022 -0.53735 -0.52116 -0.50715 -0.49048 -0.48742 -0.46626 -0.46186 -0.46047 -0.45236 -0.44726 -0.44151 -0.43801 -0.43525 -0.43032 -0.42711 -0.42494 -0.41107 -0.40286 -0.39880 -0.39409 -0.39174 -0.38713 -0.38628 -0.37563 -0.36520 -0.34975 -0.34285 -0.33988 -0.33605 -0.32235 -0.30994 -0.30535 -0.27946 -0.26813 -0.26056 -0.25267 -0.24387 -0.07031 -0.04790 -0.02570 -0.00866 -0.00479 -0.00234 0.00914 0.01332 0.01606 0.02064 0.02319 0.03387 0.03808 0.03887 0.04284 0.04446 0.04805 0.05194 0.05812 0.06033 0.06310 0.06805 0.07083 0.07350 0.07490 0.07729 0.08329 0.08772 0.08916 0.09116 0.09298 0.09733 0.09919 0.10321 0.10435 0.10613 0.11007 0.11499 0.11667 0.11905 0.12233 0.12861 0.13196 0.13661 0.14198 0.14276 0.14695 0.14921 0.15100 0.15446 0.15688 0.16049 0.16428 0.16755 0.16934 0.17207 0.17533 0.17819 0.18023 0.18140 0.18463 0.18720 0.18766 0.19286 0.19462 0.19648 0.19840 0.20297 0.20588 0.21015 0.21201 0.21607 0.21930 0.22208 0.22492 0.22723 0.22822 0.23171 0.23456 0.23557 0.23957 0.24014 0.24447 0.25005 0.25072 0.25293 0.25416 0.26069 0.26151 0.26468 0.26749 0.26955 0.27342 0.27420 0.27737 0.28006 0.28338 0.28419 0.28905 0.29290 0.29682 0.29993 0.30289 0.30604 0.30739 0.31345 0.31370 0.31764 0.32319 0.32381 0.32897 0.33335 0.34048 0.34329 0.34627 0.35090 0.35571 0.36138 0.36773 0.37358 0.37765 0.37980 0.38285 0.39015 0.39717 0.40221 0.40315 0.40893 0.41901 0.42634 0.42885 0.43566 0.43927 0.45041 0.45224 0.46160 0.46477 0.47522 0.48493 0.49379 0.50117 0.50826 0.51821 0.52032 0.52180 0.52720 0.53293 0.53850 0.54268 0.54644 0.55382 0.55817 0.56192 0.57070 0.57169 0.58656 0.59413 0.59745 0.60128 0.60545 0.61477 0.61841 0.62256 0.63044 0.64171 0.64403 0.64707 0.65354 0.65796 0.66470 0.66654 0.66846 0.67079 0.67874 0.68677 0.69136 0.69486 0.69643 0.70184 0.70466 0.70814 0.71325 0.71700 0.72303 0.73328 0.73445 0.73814 0.74089 0.74395 0.74848 0.75463 0.75796 0.76607 0.76691 0.77344 0.77612 0.78526 0.79242 0.79988 0.80557 0.81026 0.81424 0.83088 0.83419 0.84508 0.85543 0.86899 0.88081 0.88398 0.89626 0.90677 0.91052 0.92177 0.92834 0.93006 0.93534 0.94317 0.94677 0.96068 0.96289 0.97081 0.97335 0.98695 0.99670 1.00107 1.01487 1.02812 1.04385 1.04924 1.05285 1.06888 1.07249 1.07355 1.08095 1.09252 1.10002 1.11495 1.11587 1.13003 1.14354 1.14649 1.16020 1.17418 1.18162 1.18883 1.19653 1.21695 1.21865 1.23353 1.24217 1.24964 1.25806 1.26598 1.27673 1.29185 1.30443 1.31670 1.32050 1.34192 1.35078 1.38225 1.38300 1.39232 1.39617 1.40664 1.41163 1.43056 1.43949 1.44953 1.45743 1.46585 1.47257 1.47680 1.48664 1.49132 1.49950 1.51280 1.51909 1.52677 1.53671 1.53915 1.54621 1.55378 1.56014 1.56803 1.57179 1.57507 1.58217 1.58536 1.59268 1.59454 1.59861 1.60386 1.60945 1.61081 1.61810 1.63316 1.63844 1.64406 1.65285 1.65977 1.66333 1.67671 1.67866 1.68278 1.69326 1.69786 1.71171 1.71438 1.72003 1.72493 1.72708 1.73972 1.75125 1.76106 1.77015 1.77331 1.77726 1.78333 1.79223 1.79901 1.80834 1.81305 1.81932 1.82707 1.83355 1.85589 1.86317 1.87216 1.87829 1.89743 1.90033 1.90594 1.93547 1.94787 1.95252 1.96626 1.97789 1.98172 1.98589 2.00902 2.02224 2.03270 2.03589 2.05266 2.05761 2.06420 2.06917 2.07128 2.08257 2.09830 2.10417 2.11610 2.11974 2.13077 2.14736 2.16560 2.17486 2.17632 2.18794 2.20023 2.20191 2.22978 2.25504 2.26593 2.27495 2.27939 2.30451 2.31132 2.31851 2.32410 2.33327 2.35620 2.36948 2.38732 2.39783 2.39901 2.41729 2.42205 2.43601 2.44729 2.46397 2.46856 2.47641 2.47885 2.48585 2.49167 2.49602 2.50235 2.50797 2.52662 2.52911 2.53864 2.54559 2.55632 2.56664 2.57514 2.58038 2.58519 2.59189 2.59543 2.59734 2.60742 2.61870 2.64121 2.65585 2.66676 2.67152 2.68036 2.68615 2.68742 2.69339 2.69771 2.70198 2.70959 2.71630 2.71964 2.73412 2.74064 2.74637 2.75944 2.76538 2.78142 2.78366 2.79037 2.80922 2.82228 2.83677 2.84509 2.85990 2.86514 2.87109 2.87996 2.89022 2.89928 2.91079 2.91652 2.92466 2.93303 2.94310 2.94725 2.95565 2.97146 2.98090 2.98748 2.99456 3.02311 3.04210 3.05303 3.07274 3.08488 3.11143 3.12617 3.13934 3.15921 3.17820 3.23346 3.26019 3.27023 3.28470 3.33451 3.35846 3.37242 3.38592 3.41666 3.45565 3.46517 3.51328 3.52442 3.56105 3.60587 3.61564 3.66382 3.71876 3.75068 3.76478 3.77894 3.78150 3.79198 3.80647 3.81614 3.82288 3.82979 3.83064 3.83551 3.84459 3.85012 3.86446 3.88002 3.94422 3.94900 3.97176 3.99167 4.01865 4.02481 4.03618 4.06367 4.10591 4.12857 4.22147 4.26116 4.26998 4.29073 4.29567 4.34986 4.39076 4.59360 4.60830 4.66092 4.88786 5.01687 5.08000 5.12674 5.27390 5.45679 5.55475 5.79472 23.70501 23.75875 23.82368 23.84702 23.87085 23.90941 23.94954 23.96404 23.97195 23.98583 23.99112 23.99475 24.00693 24.02714 24.10083 24.10519 35.54104 35.55345 35.57694 35.60884 35.61569 50.04713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291788 0.528999 -0.188360 0.244575 0.120796 -0.020420 -0.377072 0.327645 -0.554944 0.275207 -0.617300 -0.556432 0.311344 -0.459951 -0.628241 -0.118195 -0.198662 -0.064757 -0.388123 0.156835 -0.785167 -0.268689 0.146239 0.175125 0.190201 0.147747 0.140659 0.138677 0.145899 0.139868 0.166716 0.134259 0.148614 0.137298 0.191266 0.164688 0.167258 0.177999 0.136913 0.168830 0.144426 0.142502 0.136429 0.163538 0.147547 -0.00000 1.76342914e-01 -9.00952383e-01 3.54914153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4482 -2.2900 0.9021 2.5018 -108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440 24.1186 -22.7599 -1.3587 -0.3005 -11.2909 7.3440 -28.6588 -40.6824 1.4098 39.1967 -17.5006 25.8351 -12.0168 -8.6815 23.2698 -19.8578 -6804.1744 -2690.5854 -917.9450 36.2184 -76.7141 77.3819 78.3272 -30.6443 25.3376 -1573.7463 -1330.6424 -547.3088 55.5598 -81.2276 -7.6979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.8142858 3.291E-9 9.655E-6 17.7822747,-17.6961629,-0.0861118,0.2911147,-8.4564696,-4.3006542 C01 [X(C16H23N5O1)] -0.1585117 -0.9302104 -0.2799262 -0.000003338 0.000004109 -0.000006432 0.000005963 0.000021961 -0.000035334 -0.000008941 -0.000021924 0.000032105 -0.000008352 -0.000009783 0.000019136 -0.000000543 0.000016423 -0.000000182 -0.000008503 0.000001811 0.000011663 -0.000012954 -0.000000833 0.000004529 -0.000008779 -0.000004887 0.000000407 -0.000003389 -0.000002593 -0.000000247 0.000020211 -0.000001332 0.000006941 0.000001499 -0.000001677 0.000000422 0.000009686 0.000003760 0.000006997 -0.000017466 0.000011562 -0.000009996 0.000021415 -0.000014727 0.000006645 -0.000003964 0.000001651 0.000003357 0.000010749 0.000004703 -0.000010291 0.000004634 -0.000002012 -0.000013870 -0.000018530 0.000018315 0.000016508 0.000007873 0.000002113 0.000007612 0.000000466 0.000024059 -0.000003970 0.000018752 -0.000035412 -0.000020568 0.000012298 -0.000031122 -0.000016894 -0.000001414 0.000002726 -0.000002466 -0.000000166 -0.000000648 -0.000000890 -0.000000495 -0.000000776 0.000001603 -0.000000184 0.000003158 0.000000264 0.000001697 0.000000482 -0.000000807 0.000001598 -0.000000075 0.000001508 0.000000611 -0.000002570 -0.000000213 0.000001036 0.000002393 -0.000002697 -0.000004519 0.000003564 0.000003297 -0.000003007 0.000000380 -0.000003022 0.000001164 -0.000002904 -0.000002582 -0.000000291 0.000001268 -0.000001833 -0.000001689 -0.000000763 -0.000000839 0.000001662 -0.000002970 -0.000002078 0.000002150 0.000001265 -0.000000753 -0.000001989 0.000002914 0.000004967 -0.000002348 0.000000067 0.000001359 -0.000000535 0.000000002 -0.000001563 -0.000003817 0.000001871 0.000001192 -0.000001294 -0.000003455 -0.000001324 -0.000001724 -0.000000930 0.000001937 -0.000002444 0.000003449 0.000002553 -0.000002790 0.000007388 0.000003846 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4487,-2.7161,.3764;-2.1112,-.5684,-.4835;-1.5732,.1983,-1.4681;2.4864,-.8022,-.2939;1.7385,2.6522,.7917;2.4239,3.3866,-.0861;-3.5518,-.4546,-.2096;-3.8886,.98,.2623;-4.3379,-.9146,-1.4409;-1.1826,-1.3006,.1789;-5.3676,1.0987,.655;-2.987,1.4077,1.4284;.0454,-.9761,-.4031;-.2751,-.0404,-1.4202;-1.5032,-2.2203,1.3104;1.3434,-1.5734,-.0516;3.7945,-1.4833,-.183;2.4805,.6103,-.2642;4.3349,-1.4815,1.2463;3.2083,1.3764,-1.1613;1.7683,1.3276,.7152;3.1379,2.7631,-1.0228;-3.7504,-1.1401,.6186;-3.692,1.6452,-.5854;-4.1776,-.2239,-2.2708;-4.0053,-1.9072,-1.753;-5.4053,-.9665,-1.2228;-6.0389,.9178,-.1866;-5.5781,2.1028,1.0318;-5.6205,.3885,1.4508;-1.9314,1.402,1.1504;-3.1206,.7439,2.2904;-3.2359,2.4214,1.7514;.3879,.4479,-2.1176;-.5922,-2.7134,1.6425;-1.9468,-1.6778,2.1505;-2.2093,-2.9962,1.0002;3.6526,-2.5036,-.536;4.4904,-.9863,-.8616;3.6472,-2.0128,1.9059;5.3065,-1.9817,1.2829;4.4642,-.4609,1.617;3.7939,.9265,-1.9535;1.1915,.8019,1.4677;3.6741,3.4168,-1.7028; Gaussian 16 GINC-HIRUELA ALCAMI Optimization Dimpropyridaz CONF2 gas EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4487,-2.7161,.3764;-2.1112,-.5684,-.4835;-1.5732,.1983,-1.4681;2.4864,-.8022,-.2939;1.7385,2.6522,.7917;2.4239,3.3866,-.0861;-3.5518,-.4546,-.2096;-3.8886,.98,.2623;-4.3379,-.9146,-1.4409;-1.1826,-1.3006,.1789;-5.3676,1.0987,.655;-2.987,1.4077,1.4284;.0454,-.9761,-.4031;-.2751,-.0404,-1.4202;-1.5032,-2.2203,1.3104;1.3434,-1.5734,-.0516;3.7945,-1.4833,-.183;2.4805,.6103,-.2642;4.3349,-1.4815,1.2463;3.2083,1.3764,-1.1613;1.7683,1.3276,.7152;3.1379,2.7631,-1.0228;-3.7504,-1.1401,.6186;-3.692,1.6452,-.5854;-4.1776,-.2239,-2.2708;-4.0053,-1.9072,-1.753;-5.4053,-.9665,-1.2228;-6.0389,.9178,-.1866;-5.5781,2.1028,1.0318;-5.6205,.3885,1.4508;-1.9314,1.402,1.1504;-3.1206,.7439,2.2904;-3.2359,2.4214,1.7514;.3879,.4479,-2.1176;-.5922,-2.7134,1.6425;-1.9468,-1.6778,2.1505;-2.2093,-2.9962,1.0002;3.6526,-2.5036,-.536;4.4904,-.9863,-.8616;3.6472,-2.0128,1.9059;5.3065,-1.9817,1.2829;4.4642,-.4609,1.617;3.7939,.9265,-1.9535;1.1915,.802,1.4677;3.6741,3.4168,-1.7028; Optimization Dimpropyridaz CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2248 1.3589 1.4709 1.3554 1.3207 1.4 1.4789 1.4128 1.334 1.3272 1.3326 1.5473 1.5315 1.0933 1.5349 1.5349 1.0953 1.0915 1.0924 1.0907 1.3971 1.493 1.0917 1.0929 1.0962 1.0916 1.0962 1.0927 1.4187 1.4714 1.0791 1.0878 1.094 1.094 1.5281 1.089 1.0916 1.3862 1.4075 1.0911 1.0934 1.0936 1.3953 1.0831 1.084 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.62 112.8099 128.4484 105.1191 117.1009 122.9321 117.5504 119.9943 118.7025 109.9793 109.2548 105.6893 114.3268 108.1066 109.1193 111.0671 111.2351 106.7407 110.4932 108.905 108.2605 110.2338 110.2653 110.8439 108.2409 109.0211 108.1662 105.8453 123.7829 130.3595 112.4871 110.1726 110.9757 107.4363 108.0852 107.4872 111.9066 110.9241 110.4402 108.367 107.482 107.5525 104.6747 125.5563 129.662 111.5457 119.9105 128.5367 109.3126 111.3206 111.1338 109.2647 107.7975 107.9253 120.2771 122.551 117.086 112.4793 106.9719 107.916 110.5089 110.8209 107.9513 122.4669 121.7526 115.7424 110.0018 110.1837 111.1013 108.4886 108.9072 108.092 117.293 121.8514 120.8436 124.0674 115.5928 120.3388 124.1779 115.0503 120.7693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 175.6311 -0.6961 -62.5993 63.6491 -179.0614 113.0766 -120.675 -3.3855 0.7648 179.6065 -175.1178 3.7239 0.3405 179.4457 7.8549 -168.8605 -154.0451 29.2396 -86.7492 34.7653 150.6993 76.1468 -162.3387 -46.4047 -141.3805 40.9609 56.7957 -120.8629 -0.5023 -0.7556 179.5995 0.7516 -179.8091 -175.7835 -52.2665 65.6329 60.8881 -175.5948 -57.6955 -60.8475 62.6696 -179.4311 -66.6905 52.7623 172.5112 57.0277 176.4805 -63.7706 178.2058 -62.3414 57.4075 -62.9259 177.2343 58.3071 173.1334 53.2937 -65.6335 54.3448 -65.495 175.5778 60.3323 -60.8227 -179.9705 -175.8238 63.0212 -56.1266 -56.644 -177.799 63.0532 -0.5038 -177.0426 -179.2404 4.2208 177.9643 -61.2341 59.1026 -3.4981 117.3036 -122.3597 0.103 -178.9054 176.445 -2.5634 29.0228 -154.3425 -146.6262 30.0084 61.1646 -179.2736 -59.5051 -58.3119 61.2499 -178.9815 -177.9358 -58.3741 61.3945 -179.1699 2.0804 -1.3802 179.8701 179.5128 -0.8583 1.7058 -178.6653 0.2526 -179.1562 179.0157 -0.3931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00170 0.00232 0.00273 0.00298 0.00304 0.00323 0.00481 0.00521 0.00585 0.00753 0.00974 0.01087 0.01290 0.01468 0.01658 0.02229 0.02412 0.02721 0.02925 0.03361 0.03388 0.03537 0.03706 0.03998 0.04079 0.04283 0.04284 0.04417 0.04429 0.04538 0.04538 0.04556 0.04577 0.04620 0.04754 0.04845 0.04943 0.05200 0.05360 0.05636 0.05662 0.05756 0.05806 0.08211 0.10832 0.11010 0.11915 0.12117 0.12302 0.12331 0.12365 0.12413 0.12522 0.12644 0.12782 0.13453 0.13627 0.14077 0.14241 0.14803 0.14827 0.14979 0.15208 0.16323 0.16841 0.17645 0.18478 0.18551 0.18887 0.19436 0.19635 0.20071 0.20423 0.21944 0.22261 0.22888 0.23782 0.23877 0.24864 0.26145 0.26758 0.27636 0.27926 0.28281 0.28533 0.29203 0.29936 0.30604 0.31540 0.32060 0.32671 0.32841 0.32947 0.33171 0.33248 0.33319 0.33356 0.33491 0.33549 0.33600 0.33679 0.33870 0.34030 0.34267 0.34344 0.34378 0.34550 0.34677 0.35068 0.35142 0.35290 0.35659 0.35821 0.36762 0.37541 0.38469 0.40129 0.42102 0.42341 0.43002 0.44116 0.47496 0.48532 0.48835 0.49481 0.53445 0.56432 0.78235 Angle between quadratic step and forces= 73.96 degrees. 1 2 0.00060217 0.00000029 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.31448 2.56799 2.77953 2.56143 2.49584 2.64557 2.79472 2.66982 2.52092 2.50804 2.51833 2.92396 2.89411 2.06611 2.90050 2.90046 2.06976 2.06263 2.06428 2.06112 2.64018 2.82129 2.06297 2.06529 2.07145 2.06285 2.07145 2.06482 2.68089 2.78061 2.03915 2.05567 2.06735 2.06728 2.88760 2.05782 2.06277 2.61945 2.65979 2.06179 2.06621 2.06651 2.63680 2.04669 2.04855 2.05042 2.07031 1.96890 2.24185 1.83467 2.04380 2.14557 2.05164 2.09430 2.07175 1.91950 1.90686 1.84463 1.99538 1.88682 1.90449 1.93849 1.94142 1.86298 1.92847 1.90075 1.88950 1.92394 1.92449 1.93459 1.88916 1.90278 1.88786 1.84735 2.16042 2.27520 1.96327 1.92288 1.93689 1.87512 1.88644 1.87601 1.95314 1.93599 1.92755 1.89136 1.87592 1.87714 1.82692 2.19137 2.26303 1.94684 2.09283 2.24339 1.90786 1.94291 1.93965 1.90703 1.88142 1.88365 2.09923 2.13892 2.04354 1.96313 1.86701 1.88349 1.92874 1.93419 1.88411 2.13745 2.12498 2.02009 1.91989 1.92307 1.93908 1.89348 1.90079 1.88656 2.04715 2.12671 2.10912 2.16539 2.01747 2.10031 2.16731 2.00801 2.10782 3.06534 -0.01215 -1.09256 1.11089 -3.12521 1.97356 -2.10618 -0.05909 0.01335 3.13472 -3.05638 0.06499 0.00594 3.13192 0.13709 -2.94717 -2.68859 0.51033 -1.51406 0.60677 2.63020 1.32901 -2.83335 -0.80992 -2.46756 0.71490 0.99127 -2.10946 -0.00877 -0.01319 3.13460 0.01312 -3.13826 -3.06800 -0.91222 1.14551 1.06270 -3.06471 -1.00698 -1.06199 1.09379 -3.13166 -1.16397 0.92088 3.01089 0.99532 3.08017 -1.11301 3.11028 -1.08806 1.00195 -1.09826 3.09332 1.01765 3.02175 0.93015 -1.14552 0.94850 -1.14310 3.06441 1.05300 -1.06156 -3.14108 -3.06870 1.09993 -0.97959 -0.98862 -3.10318 1.10049 -0.00879 -3.08998 -3.12834 0.07367 3.10606 -1.06874 1.03154 -0.06105 2.04733 -2.13558 0.00180 -3.12249 3.07955 -0.04474 0.50654 -2.69379 -2.55911 0.52375 1.06752 -3.12892 -1.03856 -1.01773 1.06901 -3.12382 -3.10557 -1.01882 1.07154 -3.12711 0.03631 -0.02409 3.13933 3.13309 -0.01498 0.02977 -3.11830 0.00441 -3.12686 3.12441 -0.00686 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 -0.00005 -0.00003 -0.00008 -0.00005 -0.00004 -0.00008 -0.00006 -0.00000 -0.00007 -0.00008 -0.00014 -0.00027 -0.00025 -0.00023 -0.00018 -0.00017 -0.00014 0.00001 -0.00000 0.00008 0.00006 0.00072 0.00088 0.00063 0.00079 -0.00000 -0.00001 0.00003 0.00007 0.00006 0.00009 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 2.31447 2.56787 2.77959 2.56149 2.49588 2.64547 2.79471 2.66987 2.52086 2.50811 2.51840 2.92395 2.89411 2.06610 2.90048 2.90049 2.06976 2.06263 2.06427 2.06112 2.64014 2.82129 2.06297 2.06529 2.07144 2.06284 2.07144 2.06481 2.68082 2.78065 2.03916 2.05567 2.06734 2.06727 2.88763 2.05781 2.06277 2.61948 2.65966 2.06180 2.06619 2.06650 2.63673 2.04669 2.04855 2.05042 2.07035 1.96889 2.24182 1.83472 2.04389 2.14557 2.05166 2.09427 2.07178 1.91951 1.90686 1.84462 1.99537 1.88681 1.90449 1.93848 1.94145 1.86296 1.92845 1.90075 1.88950 1.92394 1.92449 1.93460 1.88916 1.90277 1.88787 1.84733 2.16043 2.27522 1.96327 1.92288 1.93689 1.87512 1.88644 1.87600 1.95318 1.93595 1.92752 1.89139 1.87589 1.87716 1.82696 2.19135 2.26301 1.94680 2.09283 2.24343 1.90786 1.94295 1.93964 1.90702 1.88140 1.88366 2.09927 2.13888 2.04355 1.96307 1.86700 1.88350 1.92872 1.93421 1.88417 2.13744 2.12494 2.02014 1.91986 1.92310 1.93909 1.89348 1.90078 1.88657 2.04713 2.12666 2.10918 2.16536 2.01745 2.10036 2.16728 2.00793 2.10793 3.06533 -0.01214 -1.09248 1.11097 -3.12513 1.97362 -2.10612 -0.05903 0.01334 3.13479 -3.05636 0.06508 0.00593 3.13192 0.13681 -2.94761 -2.68931 0.50946 -1.51427 0.60648 2.62999 1.32920 -2.83323 -0.80972 -2.46661 0.71581 0.99177 -2.10899 -0.00875 -0.01321 3.13464 0.01311 -3.13827 -3.06805 -0.91228 1.14547 1.06264 -3.06477 -1.00702 -1.06204 1.09374 -3.13170 -1.16406 0.92078 3.01081 0.99524 3.08008 -1.11308 3.11019 -1.08816 1.00187 -1.09828 3.09330 1.01763 3.02171 0.93010 -1.14556 0.94846 -1.14315 3.06438 1.05296 -1.06163 -3.14113 -3.06874 1.09985 -0.97965 -0.98866 -3.10326 1.10043 -0.00879 -3.09004 -3.12841 0.07353 3.10580 -1.06899 1.03131 -0.06123 2.04717 -2.13572 0.00181 -3.12249 3.07962 -0.04468 0.50726 -2.69291 -2.55848 0.52454 1.06752 -3.12893 -1.03853 -1.01767 1.06907 -3.12372 -3.10558 -1.01885 1.07155 -3.12712 0.03629 -0.02407 3.13934 3.13312 -0.01500 0.02977 -3.11835 0.00439 -3.12687 3.12439 -0.00687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002829 0.000602 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.680971e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1865.9643291974 45 45 45 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 -0.0510355383 0.000000 4.245519 0.000000 4.585582 1.358924 0.000000 2.277932 4.607456 4.342888 0.000000 5.392153 5.178641 4.700592 3.697470 0.000000 6.197347 6.030469 5.296390 4.194403 1.334012 0.000000 5.519301 1.470863 2.434121 6.048850 6.216298 7.104876 0.000000 6.493094 2.472405 2.994318 6.642774 5.894105 6.764654 1.547293 0.000000 6.327074 2.448391 2.980357 6.920933 7.391106 8.127533 1.531498 2.586878 0.000000 2.994321 1.355448 2.260988 3.732779 4.953121 5.920047 2.545596 3.539872 3.567714 0.000000 7.816123 3.831404 4.440212 8.136326 7.275195 8.154219 2.541128 1.534876 3.083250 4.847464 0.000000 6.147091 2.885671 3.442491 6.148801 4.927870 5.957109 2.543668 1.534858 3.930737 3.485961 2.522134 0.000000 2.367381 2.196206 2.265650 2.449690 4.178376 4.979008 3.639941 4.443516 4.504824 1.397123 5.892749 4.269842 0.000000 3.654901 2.127742 1.320741 3.078167 4.024570 4.561630 3.517654 4.114473 4.155783 2.229080 5.615810 4.191098 1.418666 0.000000 3.135562 2.513295 3.684408 4.527898 5.875310 6.986379 3.102454 4.126837 4.160549 1.492963 5.136063 3.921441 2.623434 3.703574 0.000000 1.224768 3.623583 3.694824 1.399976 4.327011 5.076374 5.023898 5.830220 5.885616 2.551070 7.257849 5.461558 1.471436 2.615804 3.221277 0.000000 2.708454 5.983676 5.769883 1.478903 4.720160 5.059955 7.418057 8.080588 8.248699 4.993581 9.555796 7.546022 3.789693 4.491569 5.553322 2.456316 0.000000 3.541122 4.745623 4.248734 1.412808 2.415643 2.782587 6.125858 6.401513 7.085194 4.155268 7.916856 5.778758 2.909588 3.058279 5.134358 2.471134 2.473055 0.000000 3.257487 6.736296 6.715302 2.500037 4.902637 5.396752 8.085458 8.640195 9.097199 5.622690 10.057120 7.873367 4.623419 5.517140 5.885011 3.262236 1.528051 3.177369 0.000000 4.712655 5.704225 4.934021 2.453569 2.757255 2.410826 7.068047 7.249074 7.891183 5.314363 8.770508 6.714793 4.014101 3.769383 6.422142 3.662029 3.078708 1.386153 3.902993 0.000000 4.070398 4.481242 4.148162 2.463740 1.327197 2.304611 5.686371 5.685588 6.852783 3.987821 7.139794 4.809072 3.086382 3.256744 4.862553 3.030511 3.579577 1.407500 3.841957 2.365846 0.000000 5.901870 6.240354 5.382432 3.696895 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8.565582 2.505621 3.752446 1.769481 0.000000 7.252214 3.399431 4.012689 7.947881 8.257528 9.029821 2.173441 2.880051 1.090698 4.461769 2.791556 4.302794 5.511924 5.216816 4.818229 6.876329 9.272749 8.098812 10.061422 8.926710 7.776776 9.323912 2.481870 3.187908 1.776794 1.767999 0.000000 8.341818 4.209990 4.701304 8.697799 8.028293 8.816167 2.840699 2.197578 2.797189 5.351544 1.091678 3.487545 6.375898 5.971704 5.715038 7.792448 10.122326 8.525351 10.743650 9.309731 7.869783 9.397777 3.181325 2.489213 3.018571 3.816999 2.241828 0.000000 8.545534 4.631482 5.090700 8.673686 7.341080 8.181059 3.490983 2.169619 4.093503 5.624151 1.092906 2.711909 6.569731 6.223084 5.947391 7.911651 10.108463 8.297490 10.543255 9.085011 7.393915 8.979167 3.745339 2.526243 4.275742 5.129184 3.812324 1.761028 0.000000 7.795258 4.119757 4.993632 8.377591 7.727433 8.721399 2.783369 2.182195 3.421260 4.915894 1.096162 2.823962 6.115636 6.082718 4.876264 7.389290 9.737320 8.283532 10.131577 9.259925 7.484439 9.405654 2.554708 3.073147 4.038203 4.259505 3.005084 1.770958 1.765219 0.000000 5.383540 2.566004 2.904031 5.144067 3.893484 4.943225 2.814711 2.190350 4.227601 2.967978 3.485002 1.091614 3.460648 3.381029 3.651084 4.584927 6.548931 4.700274 6.898545 5.635629 3.725871 5.680861 3.170836 2.484323 4.403792 4.866385 4.828059 4.346755 3.715335 3.837614 0.000000 6.042617 3.230418 4.101028 6.364588 5.431272 6.585851 2.805800 2.181530 4.260866 3.520589 2.801700 1.096163 4.498529 4.741360 3.516086 5.548141 7.674451 6.157660 7.850305 7.236680 5.169462 7.363657 2.596328 3.067440 4.781042 4.915299 4.526361 3.831797 3.077323 2.660965 1.774059 0.000000 7.087268 3.898499 4.251040 6.878945 5.071366 6.028395 3.495210 2.172798 4.746938 4.532355 2.737810 1.092654 5.191454 4.988518 4.974137 6.338652 8.271343 6.326168 8.532574 7.148661 5.226081 6.959752 3.772534 2.504175 4.905299 5.622186 5.002976 3.724730 2.470836 3.147870 1.761289 1.765753 0.000000 4.166036 3.154118 2.080884 3.048418 3.892017 4.112017 4.469480 4.922921 4.964545 3.285990 6.421580 4.988502 2.254883 1.079074 4.737823 3.044136 4.367729 2.800133 5.533284 3.119516 3.271729 3.757849 5.209044 4.519619 4.617133 4.997895 6.030066 6.727066 6.946251 6.988397 4.119364 5.641653 5.656496 0.000000 2.401694 3.380555 4.372202 4.108497 5.911466 7.020957 4.158362 5.139298 5.174293 2.118136 6.189653 4.771129 2.758476 4.077415 1.087813 2.813530 4.908028 4.911563 5.094169 6.247483 4.770839 7.142015 3.673920 5.793929 5.862264 4.881492 5.867472 6.796915 6.958984 5.911224 4.355705 4.331894 5.776396 5.009243 0.000000 3.969217 2.862816 4.093108 5.137603 5.846079 7.053584 3.105247 3.794730 4.381550 2.147894 4.652687 3.335182 3.313913 4.269111 1.093994 3.960470 6.200466 5.537787 6.349473 6.846239 4.989403 7.459554 2.426654 4.644697 5.161184 4.419000 4.883249 5.380038 5.360087 4.272644 3.238197 2.694798 4.315594 5.309059 1.779168 0.000000 3.721300 2.846943 4.086781 5.342053 6.894395 7.961510 3.118614 4.378887 3.850062 2.145554 5.182888 4.492440 3.336679 4.282029 1.093958 3.968862 6.303508 6.049722 6.721675 7.289808 5.881915 8.115004 2.442451 5.123963 4.717925 3.462921 4.390388 5.603022 6.111405 4.826570 4.409549 4.059959 5.564904 5.322344 1.762824 1.769251 0.000000 2.394709 6.080165 5.956337 2.076815 5.657678 6.033743 7.497206 8.345145 8.196988 5.033564 9.785619 7.952351 3.919548 4.719725 5.483725 2.536201 1.088951 3.338216 2.164881 3.955119 4.449046 5.314105 7.615493 8.435505 8.337694 7.776855 9.212941 10.283612 10.434623 9.914694 7.019821 8.025620 8.771459 4.676634 4.775719 6.265124 6.079746 0.000000 3.711654 6.625548 6.207919 2.090908 4.852362 4.898336 8.086075 8.679637 8.847500 5.776131 10.189543 8.178343 4.468588 4.890458 6.493302 3.302149 1.091573 2.635405 2.170767 2.704835 3.905134 3.989125 8.374039 8.599563 8.814762 8.591783 9.902234 10.721336 10.700510 10.462630 7.140766 8.417575 8.839412 4.523829 5.923268 7.140553 7.238131 1.763538 0.000000 2.769023 6.399531 6.597365 2.766177 5.162077 5.883647 7.663482 8.273205 8.727422 5.178438 9.618329 7.479235 4.402197 5.507943 5.188823 3.054912 2.160059 3.598730 1.091054 4.592081 4.013259 5.625427 7.559255 8.570354 9.048265 8.482867 9.634828 10.333796 10.139384 9.584523 6.584206 7.317777 8.189167 5.732951 4.304899 5.609308 6.007092 2.490744 3.069768 0.000000 4.030357 7.754938 7.723366 3.439452 5.869006 6.245097 9.112037 9.714037 10.078244 6.617445 11.127408 8.960463 5.615438 6.498400 6.813916 4.201647 2.164109 4.134931 1.093390 4.653312 4.877762 5.703638 9.120103 9.880161 10.279355 9.794451 11.047640 11.801892 11.628398 11.182357 7.990835 8.914027 9.621800 6.454362 5.954732 7.311299 7.589174 2.513183 2.501059 1.772712 0.000000 3.964668 6.903567 6.811952 2.771189 4.219261 4.676102 8.221521 8.583738 9.329147 5.887243 10.001111 7.684183 4.885943 5.644672 6.228928 3.709657 2.175771 2.936200 1.093553 3.559780 3.358567 4.372797 8.302867 8.706889 9.478980 9.229366 10.282344 10.745678 10.380860 10.121780 6.677675 7.709372 8.222970 5.602661 5.535462 6.547242 7.165435 3.076840 2.533779 1.777495 1.770305 0.000000 4.919081 6.266281 5.438048 2.729970 3.839217 3.378788 7.675233 7.995867 8.353361 5.854358 9.527234 7.592738 4.480578 4.216234 6.972507 3.983982 2.990278 2.163092 4.041030 1.083064 3.374356 2.160926 8.234326 7.643819 8.060337 8.300486 9.420356 9.990370 9.906099 10.025501 6.529889 8.115164 8.085792 3.443453 6.739316 7.522082 7.755684 3.714200 2.310073 4.853505 4.606491 3.888818 0.000000 3.692360 4.073386 4.077563 2.711660 2.044408 3.257769 5.185694 5.224183 6.479201 3.423174 6.615928 4.222317 2.823956 3.346635 4.052195 2.823706 3.837005 2.167397 3.891534 3.362854 1.084046 3.719758 5.377250 5.364215 6.622320 6.687209 7.340540 7.418178 6.907208 6.824570 3.195789 4.390308 4.722834 3.691273 3.945827 4.057633 5.119531 4.582357 4.416505 3.760992 4.971496 3.511059 4.300317 0.000000 6.847441 7.130050 6.160172 4.603882 3.248678 2.043948 8.332536 8.184956 9.111556 7.027255 9.627311 7.629589 5.844144 5.256241 8.225622 5.749806 5.131732 3.372060 5.755591 2.161788 3.720696 1.085036 9.015400 7.658111 8.673272 9.344505 10.093493 10.143307 9.736916 10.271563 6.604611 8.322175 7.789133 4.448122 8.183573 8.508650 9.112965 6.034316 4.556465 6.519501 6.381411 5.165427 2.505714 4.801290 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4232,-2.7889,-.1895;2.0807,-.4992,.5209;1.5172,.3316,1.4367;-2.5087,-.8514,.3172;-1.8269,2.5209,-1.037;-2.5363,3.3076,-.2261;3.521,-.3752,.2492;3.8304,1.0241,-.3339;4.3057,-.7171,1.5192;1.1745,-1.3031,-.0873;5.31,1.1444,-.7242;2.9302,1.3364,-1.5372;-.0655,-.9607,.4578;.2251,.0605,1.3987;1.5255,-2.303,-1.1389;-1.3469,-1.6134,.146;-3.8005,-1.5685,.2519;-2.5335,.5539,.1742;-4.3278,-1.6936,-1.1768;-3.286,1.3729,1.0015;-1.8283,1.2064,-.8545;-3.2448,2.7452,.7525;3.742,-1.1203,-.5198;3.6116,1.7506,.4561;4.1228,.034,2.2897;3.9922,-1.6888,1.9076;5.3759,-.7623,1.3138;5.9775,1.0467,.1342;5.5018,2.1195,-1.1789;5.5856,.3786,-1.4584;1.8725,1.3293,-1.2673;3.0863,.6089,-2.3421;3.1598,2.3264,-1.9388;-.4547,.588,2.0498;.6285,-2.8416,-1.4369;1.9646,-1.8197,-2.0166;2.2455,-3.0353,-.7621;-3.6394,-2.5538,.6868;-4.5132,-1.0346,.8832;-3.6226,-2.2603,-1.7866;-5.2878,-2.2169,-1.1801;-4.4761,-.7091,-1.6293;-3.8689,.9749,1.823;-1.2334,.6353,-1.5581;-3.8014,3.4391,1.3739; 0.4627923 0.1819262 0.1503907 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= 622 RedAO= T EigKep= 2.34D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.77D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.814285840512 -972.814285841 1 9.686180849530e+02 -5.994108348941e+03 2.186762684488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548905270 LenY= 7548489890 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 790000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.47% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 2.54D+02 5.69D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 7.52D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 5.70D-01 7.04D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 2.32D-03 3.18D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 6.70D-06 2.03D-04. 107 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 9.22D-09 5.49D-06. 35 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 1.13D-11 2.46D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 1.33D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 820 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.638 -3.347 232.795 -11.509 8.633 181.246 347.420 -5.390 378.188 -32.016 24.667 299.028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39060.800S Sun Aug 4 09:19:41 2024 -19.10448 -14.39726 -14.36655 -14.35457 -14.35079 -14.33707 -10.29335 -10.25519 -10.23196 -10.23041 -10.22729 -10.22599 -10.22122 -10.21369 -10.20380 -10.18602 -10.18590 -10.18435 -10.17216 -10.17132 -10.16870 -10.16306 -1.06471 -1.05727 -1.02877 -0.96581 -0.87186 -0.83983 -0.82972 -0.82911 -0.80053 -0.77250 -0.74601 -0.72508 -0.69553 -0.68363 -0.68108 -0.66422 -0.65133 -0.62635 -0.60097 -0.58802 -0.55450 -0.54022 -0.53735 -0.52116 -0.50715 -0.49048 -0.48742 -0.46626 -0.46186 -0.46047 -0.45236 -0.44726 -0.44151 -0.43801 -0.43525 -0.43032 -0.42711 -0.42494 -0.41107 -0.40286 -0.39880 -0.39409 -0.39174 -0.38713 -0.38628 -0.37563 -0.36520 -0.34975 -0.34285 -0.33988 -0.33605 -0.32235 -0.30994 -0.30535 -0.27946 -0.26813 -0.26056 -0.25267 -0.24387 -0.07031 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291788 0.528999 -0.188360 0.244575 0.120796 -0.020420 -0.377072 0.327645 -0.554944 0.275207 -0.617300 -0.556432 0.311344 -0.459951 -0.628241 -0.118195 -0.198662 -0.064757 -0.388123 0.156835 -0.785167 -0.268689 0.146238 0.175125 0.190201 0.147747 0.140659 0.138677 0.145899 0.139868 0.166716 0.134259 0.148614 0.137298 0.191266 0.164688 0.167258 0.177999 0.136913 0.168830 0.144426 0.142502 0.136429 0.163538 0.147547 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N N C C C C C C C C C C C C C C C C -0.291788 0.528999 -0.188360 0.244575 0.120796 -0.020420 -0.230834 0.502770 -0.076336 0.275207 -0.192856 -0.106842 0.311344 -0.322653 -0.105029 -0.118195 0.116251 -0.064757 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148.0197 166.2030 201.3006 218.7757 221.6033 226.1829 237.1425 250.4591 256.8717 273.4915 295.5525 318.0141 339.3851 380.6255 390.6237 391.7794 411.5673 436.6629 452.3180 462.6464 479.6135 509.5866 558.3249 603.9886 654.3464 674.0730 687.5756 691.0442 727.0154 755.5767 763.7933 783.6917 792.7031 816.2870 859.3031 880.2696 882.1138 917.3480 940.1574 946.4333 952.3887 963.4930 971.1530 990.2361 993.7620 1015.3550 1033.1476 1040.4316 1062.6537 1067.7594 1084.8304 1096.8706 1116.1264 1124.2033 1142.3180 1150.0475 1179.0930 1191.2705 1197.9881 1209.6409 1214.7732 1252.8386 1289.0112 1299.0552 1314.5706 1320.0613 1354.1152 1376.0378 1383.0709 1388.2319 1393.3530 1395.7228 1407.0795 1410.4927 1414.5295 1416.7067 1422.3566 1427.8766 1447.3877 1478.8493 1484.7438 1487.6597 1489.1978 1492.8433 1494.1672 1496.0680 1501.1678 1505.4775 1506.6648 1508.0008 1508.9041 1521.8762 1578.3467 1580.3563 1606.8634 1698.3762 3013.1210 3015.8555 3027.4909 3029.4346 3034.5487 3041.7696 3063.5984 3065.5147 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Gaussian 16 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] 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 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4487,-2.7161,.3764;-2.1112,-.5684,-.4835;-1.5732,.1983,-1.4681;2.4864,-.8022,-.2939;1.7385,2.6522,.7917;2.4239,3.3866,-.0861;-3.5518,-.4546,-.2096;-3.8886,.98,.2623;-4.3379,-.9146,-1.4409;-1.1826,-1.3006,.1789;-5.3676,1.0987,.655;-2.987,1.4077,1.4284;.0454,-.9761,-.4031;-.2751,-.0404,-1.4202;-1.5032,-2.2203,1.3104;1.3434,-1.5734,-.0516;3.7945,-1.4833,-.183;2.4805,.6103,-.2642;4.3349,-1.4815,1.2463;3.2083,1.3764,-1.1613;1.7683,1.3276,.7152;3.1379,2.7631,-1.0228;-3.7504,-1.1401,.6186;-3.692,1.6452,-.5854;-4.1776,-.2239,-2.2708;-4.0053,-1.9072,-1.753;-5.4053,-.9665,-1.2228;-6.0389,.9178,-.1866;-5.5781,2.1028,1.0318;-5.6205,.3885,1.4508;-1.9314,1.402,1.1504;-3.1206,.7439,2.2904;-3.2359,2.4214,1.7514;.3879,.4479,-2.1176;-.5922,-2.7134,1.6425;-1.9468,-1.6778,2.1505;-2.2093,-2.9962,1.0002;3.6526,-2.5036,-.536;4.4904,-.9863,-.8616;3.6472,-2.0128,1.9059;5.3065,-1.9817,1.2829;4.4642,-.4609,1.617;3.7939,.9265,-1.9535;1.1915,.802,1.4677;3.6741,3.4168,-1.7028; 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 Dimpropyridaz CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 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 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0.000000 2.401694 3.380555 4.372202 4.108497 5.911466 7.020957 4.158362 5.139298 5.174293 2.118136 6.189653 4.771129 2.758476 4.077415 1.087813 2.813530 4.908028 4.911563 5.094169 6.247483 4.770839 7.142015 3.673920 5.793929 5.862264 4.881492 5.867472 6.796915 6.958984 5.911224 4.355705 4.331894 5.776396 5.009243 0.000000 3.969217 2.862816 4.093108 5.137603 5.846079 7.053584 3.105247 3.794730 4.381550 2.147894 4.652687 3.335182 3.313913 4.269111 1.093994 3.960470 6.200466 5.537787 6.349473 6.846239 4.989403 7.459554 2.426654 4.644697 5.161184 4.419000 4.883249 5.380038 5.360087 4.272644 3.238197 2.694798 4.315594 5.309059 1.779168 0.000000 3.721300 2.846943 4.086781 5.342053 6.894395 7.961510 3.118614 4.378887 3.850062 2.145554 5.182888 4.492440 3.336679 4.282029 1.093958 3.968862 6.303508 6.049722 6.721675 7.289808 5.881915 8.115004 2.442451 5.123963 4.717925 3.462921 4.390388 5.603022 6.111405 4.826570 4.409549 4.059959 5.564904 5.322344 1.762824 1.769251 0.000000 2.394709 6.080165 5.956337 2.076815 5.657678 6.033743 7.497206 8.345145 8.196988 5.033564 9.785619 7.952351 3.919548 4.719725 5.483725 2.536201 1.088951 3.338216 2.164881 3.955119 4.449046 5.314105 7.615493 8.435505 8.337694 7.776855 9.212941 10.283612 10.434623 9.914694 7.019821 8.025620 8.771459 4.676634 4.775719 6.265124 6.079746 0.000000 3.711654 6.625548 6.207919 2.090908 4.852362 4.898336 8.086075 8.679637 8.847500 5.776131 10.189543 8.178343 4.468588 4.890458 6.493302 3.302149 1.091573 2.635405 2.170767 2.704835 3.905134 3.989125 8.374039 8.599563 8.814762 8.591783 9.902234 10.721336 10.700510 10.462630 7.140766 8.417575 8.839412 4.523829 5.923268 7.140553 7.238131 1.763538 0.000000 2.769023 6.399531 6.597365 2.766177 5.162077 5.883647 7.663482 8.273205 8.727422 5.178438 9.618329 7.479235 4.402197 5.507943 5.188823 3.054912 2.160059 3.598730 1.091054 4.592081 4.013259 5.625427 7.559255 8.570354 9.048265 8.482867 9.634828 10.333796 10.139384 9.584523 6.584206 7.317777 8.189167 5.732951 4.304899 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2.160926 8.234326 7.643819 8.060337 8.300486 9.420356 9.990370 9.906099 10.025501 6.529889 8.115164 8.085792 3.443453 6.739316 7.522082 7.755684 3.714200 2.310073 4.853505 4.606491 3.888818 0.000000 3.692360 4.073386 4.077563 2.711660 2.044408 3.257769 5.185694 5.224183 6.479201 3.423174 6.615928 4.222317 2.823956 3.346635 4.052195 2.823706 3.837005 2.167397 3.891534 3.362854 1.084046 3.719758 5.377250 5.364215 6.622320 6.687209 7.340540 7.418178 6.907208 6.824570 3.195789 4.390308 4.722834 3.691273 3.945827 4.057633 5.119531 4.582357 4.416505 3.760992 4.971496 3.511059 4.300317 0.000000 6.847441 7.130050 6.160172 4.603882 3.248678 2.043948 8.332536 8.184956 9.111556 7.027255 9.627311 7.629589 5.844144 5.256241 8.225622 5.749806 5.131732 3.372060 5.755591 2.161788 3.720696 1.085036 9.015400 7.658111 8.673272 9.344505 10.093493 10.143307 9.736916 10.271563 6.604611 8.322175 7.789133 4.448122 8.183573 8.508650 9.112965 6.034316 4.556465 6.519501 6.381411 5.165427 2.505714 4.801290 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4232,-2.7889,-.1895;2.0807,-.4992,.5209;1.5172,.3316,1.4367;-2.5087,-.8514,.3172;-1.8269,2.5209,-1.037;-2.5363,3.3076,-.2261;3.521,-.3752,.2492;3.8304,1.0241,-.3339;4.3057,-.7171,1.5192;1.1745,-1.3031,-.0873;5.31,1.1444,-.7242;2.9302,1.3364,-1.5372;-.0655,-.9607,.4578;.2251,.0605,1.3987;1.5255,-2.303,-1.1389;-1.3469,-1.6134,.146;-3.8005,-1.5685,.2519;-2.5335,.5539,.1742;-4.3278,-1.6936,-1.1768;-3.286,1.3729,1.0015;-1.8283,1.2064,-.8545;-3.2448,2.7452,.7525;3.742,-1.1203,-.5198;3.6116,1.7506,.4561;4.1228,.034,2.2897;3.9922,-1.6888,1.9076;5.3759,-.7623,1.3138;5.9775,1.0467,.1342;5.5018,2.1195,-1.1789;5.5856,.3786,-1.4584;1.8725,1.3293,-1.2673;3.0863,.6089,-2.3421;3.1598,2.3264,-1.9388;-.4547,.588,2.0498;.6285,-2.8416,-1.4369;1.9646,-1.8197,-2.0166;2.2455,-3.0353,-.7621;-3.6394,-2.5538,.6868;-4.5132,-1.0346,.8832;-3.6226,-2.2603,-1.7866;-5.2878,-2.2169,-1.1801;-4.4761,-.7091,-1.6293;-3.8689,.9749,1.823;-1.2334,.6353,-1.5581;-3.8014,3.4391,1.3739; 0.4627923 0.1819262 0.1503907 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= 622 RedAO= T EigKep= 2.34D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.77D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.814285840492 -972.814285840 1 9.686180868799e+02 -5.994108348273e+03 2.186762681894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548905270 LenY= 7548489890 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. PT249.100S Sun Aug 4 09:20:12 2024 -19.10448 -14.39726 -14.36655 -14.35457 -14.35079 -14.33707 -10.29335 -10.25519 -10.23196 -10.23041 -10.22729 -10.22599 -10.22122 -10.21369 -10.20380 -10.18602 -10.18590 -10.18435 -10.17216 -10.17132 -10.16870 -10.16306 -1.06471 -1.05727 -1.02877 -0.96581 -0.87186 -0.83983 -0.82972 -0.82911 -0.80053 -0.77250 -0.74601 -0.72508 -0.69553 -0.68363 -0.68108 -0.66422 -0.65133 -0.62635 -0.60097 -0.58802 -0.55450 -0.54022 -0.53735 -0.52116 -0.50715 -0.49048 -0.48742 -0.46626 -0.46186 -0.46047 -0.45236 -0.44726 -0.44151 -0.43801 -0.43525 -0.43032 -0.42711 -0.42494 -0.41107 -0.40286 -0.39880 -0.39409 -0.39174 -0.38713 -0.38628 -0.37563 -0.36520 -0.34975 -0.34285 -0.33988 -0.33605 -0.32235 -0.30994 -0.30535 -0.27946 -0.26813 -0.26056 -0.25267 -0.24387 -0.07031 -0.04790 -0.02570 -0.00866 -0.00479 -0.00234 0.00914 0.01332 0.01606 0.02064 0.02319 0.03387 0.03808 0.03887 0.04284 0.04446 0.04805 0.05194 0.05812 0.06033 0.06310 0.06805 0.07083 0.07350 0.07490 0.07729 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0.55817 0.56192 0.57070 0.57169 0.58656 0.59413 0.59745 0.60128 0.60545 0.61477 0.61841 0.62256 0.63044 0.64171 0.64403 0.64707 0.65354 0.65796 0.66470 0.66654 0.66846 0.67079 0.67874 0.68677 0.69136 0.69486 0.69643 0.70184 0.70466 0.70814 0.71325 0.71700 0.72303 0.73328 0.73445 0.73814 0.74089 0.74395 0.74848 0.75463 0.75796 0.76607 0.76691 0.77344 0.77612 0.78526 0.79242 0.79988 0.80557 0.81026 0.81424 0.83088 0.83419 0.84508 0.85543 0.86899 0.88081 0.88398 0.89626 0.90677 0.91052 0.92177 0.92834 0.93006 0.93534 0.94317 0.94677 0.96068 0.96289 0.97081 0.97335 0.98695 0.99670 1.00107 1.01487 1.02812 1.04385 1.04924 1.05285 1.06888 1.07249 1.07355 1.08095 1.09252 1.10002 1.11495 1.11587 1.13003 1.14354 1.14649 1.16020 1.17418 1.18162 1.18883 1.19653 1.21695 1.21865 1.23353 1.24217 1.24964 1.25806 1.26598 1.27673 1.29185 1.30443 1.31670 1.32050 1.34192 1.35078 1.38225 1.38300 1.39232 1.39617 1.40664 1.41163 1.43056 1.43949 1.44953 1.45743 1.46585 1.47257 1.47680 1.48664 1.49132 1.49950 1.51280 1.51909 1.52677 1.53671 1.53915 1.54621 1.55378 1.56014 1.56803 1.57179 1.57507 1.58217 1.58536 1.59268 1.59454 1.59861 1.60386 1.60945 1.61081 1.61810 1.63316 1.63844 1.64406 1.65285 1.65977 1.66333 1.67671 1.67866 1.68278 1.69326 1.69786 1.71171 1.71438 1.72003 1.72493 1.72708 1.73972 1.75125 1.76106 1.77015 1.77331 1.77726 1.78333 1.79223 1.79901 1.80834 1.81305 1.81932 1.82707 1.83355 1.85589 1.86317 1.87216 1.87829 1.89743 1.90033 1.90594 1.93547 1.94787 1.95252 1.96626 1.97789 1.98172 1.98589 2.00902 2.02224 2.03270 2.03589 2.05266 2.05761 2.06420 2.06917 2.07128 2.08257 2.09830 2.10417 2.11610 2.11974 2.13077 2.14736 2.16560 2.17486 2.17632 2.18794 2.20023 2.20191 2.22978 2.25504 2.26593 2.27495 2.27939 2.30451 2.31132 2.31851 2.32410 2.33327 2.35620 2.36948 2.38732 2.39783 2.39901 2.41729 2.42205 2.43601 2.44729 2.46397 2.46856 2.47641 2.47885 2.48585 2.49167 2.49602 2.50235 2.50797 2.52662 2.52911 2.53864 2.54559 2.55632 2.56664 2.57514 2.58038 2.58519 2.59189 2.59543 2.59734 2.60742 2.61870 2.64121 2.65585 2.66676 2.67152 2.68036 2.68615 2.68742 2.69339 2.69771 2.70198 2.70959 2.71630 2.71964 2.73412 2.74064 2.74637 2.75944 2.76538 2.78142 2.78366 2.79037 2.80922 2.82228 2.83677 2.84509 2.85990 2.86514 2.87109 2.87996 2.89022 2.89928 2.91079 2.91652 2.92466 2.93303 2.94310 2.94725 2.95565 2.97146 2.98090 2.98748 2.99456 3.02311 3.04210 3.05303 3.07274 3.08488 3.11143 3.12617 3.13934 3.15921 3.17820 3.23346 3.26019 3.27023 3.28470 3.33451 3.35846 3.37242 3.38592 3.41666 3.45565 3.46517 3.51328 3.52442 3.56105 3.60587 3.61564 3.66382 3.71876 3.75068 3.76478 3.77894 3.78150 3.79198 3.80647 3.81614 3.82288 3.82979 3.83064 3.83551 3.84459 3.85012 3.86446 3.88002 3.94422 3.94900 3.97176 3.99167 4.01865 4.02481 4.03618 4.06367 4.10591 4.12857 4.22147 4.26116 4.26998 4.29073 4.29567 4.34986 4.39076 4.59360 4.60830 4.66092 4.88786 5.01687 5.08000 5.12674 5.27390 5.45679 5.55475 5.79472 23.70501 23.75875 23.82368 23.84702 23.87085 23.90941 23.94954 23.96404 23.97195 23.98583 23.99112 23.99475 24.00693 24.02714 24.10083 24.10519 35.54104 35.55345 35.57694 35.60884 35.61569 50.04713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291788 0.528998 -0.188360 0.244575 0.120796 -0.020420 -0.377072 0.327645 -0.554944 0.275207 -0.617300 -0.556432 0.311344 -0.459950 -0.628241 -0.118195 -0.198662 -0.064757 -0.388123 0.156835 -0.785167 -0.268689 0.146239 0.175125 0.190201 0.147747 0.140659 0.138677 0.145899 0.139868 0.166716 0.134259 0.148614 0.137298 0.191266 0.164688 0.167258 0.177999 0.136913 0.168830 0.144426 0.142502 0.136429 0.163538 0.147547 -0.00000 0.4482 -2.2900 0.9021 2.5017 -108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440 24.1186 -22.7599 -1.3587 -0.3005 -11.2909 7.3440 -28.6588 -40.6824 1.4098 39.1967 -17.5006 25.8351 -12.0168 -8.6815 23.2698 -19.8578 -6804.1742 -2690.5853 -917.9450 36.2184 -76.7142 77.3819 78.3272 -30.6443 25.3376 -1573.7462 -1330.6424 -547.3088 55.5598 -81.2276 -7.6979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-04T00:00:00.000 0 Wavefunction Dimpropyridaz CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8142858 RMSD=5.635e-09 Dipole=-0.1585103,-0.9302106,-0.2799262 Quadrupole=17.7822732,-17.6961592,-0.086114,0.2911165,-8.4564739,-4.3006556 PG=C01 [X(C16H23N5O1)] 0 1.4486703048 -2.7160715732 0.3763643494 0 -2.1111788957 -0.5683818106 -0.4834806122 0 -1.5732215178 0.1983434245 -1.4680655009 0 2.4864306762 -0.8022186674 -0.2938544496 0 1.7384582471 2.6522431124 0.7917399323 0 2.4239047574 3.3865668941 -0.0860533064 0 -3.5518343377 -0.4545976826 -0.209611542 0 -3.8885920979 0.9799917151 0.2622599473 0 -4.337861934 -0.9145591943 -1.4409044173 0 -1.1825900503 -1.3006442809 0.1789044441 0 -5.367612717 1.0986918297 0.6550111861 0 -2.9869551163 1.407655354 1.4284267852 0 0.045360121 -0.976060779 -0.4031063449 0 -0.2751163893 -0.0403728279 -1.4201596504 0 -1.5031961861 -2.2203240158 1.3104247635 0 1.3433646818 -1.5733549367 -0.051613881 0 3.7945066406 -1.4832574391 -0.1830492562 0 2.4805140812 0.6102656485 -0.2642014977 0 4.3348999789 -1.4814909912 1.2462548933 0 3.2082634222 1.3764219936 -1.1613111269 0 1.7682571446 1.3275910326 0.7151815237 0 3.1378752835 2.7630769532 -1.0227726259 0 -3.7503872956 -1.1401308828 0.6186470857 0 -3.6920210618 1.6452041108 -0.585361736 0 -4.1775645577 -0.2239079107 -2.270768438 0 -4.0052920016 -1.9071571163 -1.7530255655 0 -5.4052655199 -0.9665427995 -1.2227989571 0 -6.0389362344 0.9177593033 -0.1866230798 0 -5.5780907639 2.102762001 1.0318220398 0 -5.6205073195 0.3885065834 1.4507834202 0 -1.9313605288 1.4020339944 1.1503808126 0 -3.1206213224 0.7438552436 2.2904448386 0 -3.2359260604 2.4213592642 1.7513996688 0 0.3878686486 0.447871645 -2.1176324303 0 -0.5921702434 -2.7133702065 1.6424988901 0 -1.9467879469 -1.6778106627 2.1505012905 0 -2.2092621347 -2.996184799 1.0001762125 0 3.6525513707 -2.5035976439 -0.5359930373 0 4.4903576599 -0.9863119371 -0.8615539771 0 3.6471641138 -2.0127872688 1.9059083543 0 5.3064833119 -1.9816795113 1.2828524987 0 4.464202121 -0.460862226 1.617004492 0 3.7939389345 0.9265423411 -1.9535362802 0 1.1915070796 0.8019499251 1.4676554887 0 3.6740807477 3.4167968204 -1.7028005151 Gaussian 16 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4487,-2.7161,.3764;-2.1112,-.5684,-.4835;-1.5732,.1983,-1.4681;2.4864,-.8022,-.2939;1.7385,2.6522,.7917;2.4239,3.3866,-.0861;-3.5518,-.4546,-.2096;-3.8886,.98,.2623;-4.3379,-.9146,-1.4409;-1.1826,-1.3006,.1789;-5.3676,1.0987,.655;-2.987,1.4077,1.4284;.0454,-.9761,-.4031;-.2751,-.0404,-1.4202;-1.5032,-2.2203,1.3104;1.3434,-1.5734,-.0516;3.7945,-1.4833,-.183;2.4805,.6103,-.2642;4.3349,-1.4815,1.2463;3.2083,1.3764,-1.1613;1.7683,1.3276,.7152;3.1379,2.7631,-1.0228;-3.7504,-1.1401,.6186;-3.692,1.6452,-.5854;-4.1776,-.2239,-2.2708;-4.0053,-1.9072,-1.753;-5.4053,-.9665,-1.2228;-6.0389,.9178,-.1866;-5.5781,2.1028,1.0318;-5.6205,.3885,1.4508;-1.9314,1.402,1.1504;-3.1206,.7439,2.2904;-3.2359,2.4214,1.7514;.3879,.4479,-2.1176;-.5922,-2.7134,1.6425;-1.9468,-1.6778,2.1505;-2.2093,-2.9962,1.0002;3.6526,-2.5036,-.536;4.4904,-.9863,-.8616;3.6472,-2.0128,1.9059;5.3065,-1.9817,1.2829;4.4642,-.4609,1.617;3.7939,.9265,-1.9535;1.1915,.802,1.4677;3.6741,3.4168,-1.7028; 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 Dimpropyridaz CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 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 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 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 644 A 622 A 622 976 644 81 81 1865.9643291974 45 45 45 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 -0.0510355383 0.000000 4.245519 0.000000 4.585582 1.358924 0.000000 2.277932 4.607456 4.342888 0.000000 5.392153 5.178641 4.700592 3.697470 0.000000 6.197347 6.030469 5.296390 4.194403 1.334012 0.000000 5.519301 1.470863 2.434121 6.048850 6.216298 7.104876 0.000000 6.493094 2.472405 2.994318 6.642774 5.894105 6.764654 1.547293 0.000000 6.327074 2.448391 2.980357 6.920933 7.391106 8.127533 1.531498 2.586878 0.000000 2.994321 1.355448 2.260988 3.732779 4.953121 5.920047 2.545596 3.539872 3.567714 0.000000 7.816123 3.831404 4.440212 8.136326 7.275195 8.154219 2.541128 1.534876 3.083250 4.847464 0.000000 6.147091 2.885671 3.442491 6.148801 4.927870 5.957109 2.543668 1.534858 3.930737 3.485961 2.522134 0.000000 2.367381 2.196206 2.265650 2.449690 4.178376 4.979008 3.639941 4.443516 4.504824 1.397123 5.892749 4.269842 0.000000 3.654901 2.127742 1.320741 3.078167 4.024570 4.561630 3.517654 4.114473 4.155783 2.229080 5.615810 4.191098 1.418666 0.000000 3.135562 2.513295 3.684408 4.527898 5.875310 6.986379 3.102454 4.126837 4.160549 1.492963 5.136063 3.921441 2.623434 3.703574 0.000000 1.224768 3.623583 3.694824 1.399976 4.327011 5.076374 5.023898 5.830220 5.885616 2.551070 7.257849 5.461558 1.471436 2.615804 3.221277 0.000000 2.708454 5.983676 5.769883 1.478903 4.720160 5.059955 7.418057 8.080588 8.248699 4.993581 9.555796 7.546022 3.789693 4.491569 5.553322 2.456316 0.000000 3.541122 4.745623 4.248734 1.412808 2.415643 2.782587 6.125858 6.401513 7.085194 4.155268 7.916856 5.778758 2.909588 3.058279 5.134358 2.471134 2.473055 0.000000 3.257487 6.736296 6.715302 2.500037 4.902637 5.396752 8.085458 8.640195 9.097199 5.622690 10.057120 7.873367 4.623419 5.517140 5.885011 3.262236 1.528051 3.177369 0.000000 4.712655 5.704225 4.934021 2.453569 2.757255 2.410826 7.068047 7.249074 7.891183 5.314363 8.770508 6.714793 4.014101 3.769383 6.422142 3.662029 3.078708 1.386153 3.902993 0.000000 4.070398 4.481242 4.148162 2.463740 1.327197 2.304611 5.686371 5.685588 6.852783 3.987821 7.139794 4.809072 3.086382 3.256744 4.862553 3.030511 3.579577 1.407500 3.841957 2.365846 0.000000 5.901870 6.240354 5.382432 3.696895 2.294146 1.332643 7.467722 7.362197 8.341852 6.051800 8.827710 6.734916 4.891706 4.434609 7.198447 4.792500 4.378088 2.375321 4.959608 1.395335 2.637605 0.000000 5.438059 2.056353 3.299384 6.312269 6.673791 7.688269 1.093340 2.154306 2.153546 2.610119 2.762077 2.780249 3.934285 4.176567 2.587516 5.155894 7.595122 6.532032 8.116791 7.610789 6.046024 8.085632 0.000000 6.809725 2.722022 2.713279 6.651926 5.692156 6.378574 2.137758 1.095267 2.775149 3.944537 2.155182 2.146833 4.568617 3.900422 4.829831 5.999927 8.123868 6.266932 8.806958 6.929494 5.622004 6.934584 3.034985 0.000000 6.698710 2.753727 2.757758 6.975060 7.256068 7.835043 2.166362 2.819417 1.091498 4.016233 3.424277 4.214688 4.678353 3.998290 4.895188 6.101337 8.336573 7.003725 9.295860 7.638220 6.831972 7.999702 3.061155 2.563187 0.000000 5.910529 2.644188 3.229443 6.744815 7.762386 8.493343 2.167413 3.522871 1.092370 3.473882 4.085301 4.706021 4.370012 4.184482 3.967781 5.622664 7.967520 7.114752 8.873313 7.947792 7.063251 8.565582 2.505621 3.752446 1.769481 0.000000 7.252214 3.399431 4.012689 7.947881 8.257528 9.029821 2.173441 2.880051 1.090698 4.461769 2.791556 4.302794 5.511924 5.216816 4.818229 6.876329 9.272749 8.098812 10.061422 8.926710 7.776776 9.323912 2.481870 3.187908 1.776794 1.767999 0.000000 8.341818 4.209990 4.701304 8.697799 8.028293 8.816167 2.840699 2.197578 2.797189 5.351544 1.091678 3.487545 6.375898 5.971704 5.715038 7.792448 10.122326 8.525351 10.743650 9.309731 7.869783 9.397777 3.181325 2.489213 3.018571 3.816999 2.241828 0.000000 8.545534 4.631482 5.090700 8.673686 7.341080 8.181059 3.490983 2.169619 4.093503 5.624151 1.092906 2.711909 6.569731 6.223084 5.947391 7.911651 10.108463 8.297490 10.543255 9.085011 7.393915 8.979167 3.745339 2.526243 4.275742 5.129184 3.812324 1.761028 0.000000 7.795258 4.119757 4.993632 8.377591 7.727433 8.721399 2.783369 2.182195 3.421260 4.915894 1.096162 2.823962 6.115636 6.082718 4.876264 7.389290 9.737320 8.283532 10.131577 9.259925 7.484439 9.405654 2.554708 3.073147 4.038203 4.259505 3.005084 1.770958 1.765219 0.000000 5.383540 2.566004 2.904031 5.144067 3.893484 4.943225 2.814711 2.190350 4.227601 2.967978 3.485002 1.091614 3.460648 3.381029 3.651084 4.584927 6.548931 4.700274 6.898545 5.635629 3.725871 5.680861 3.170836 2.484323 4.403792 4.866385 4.828059 4.346755 3.715335 3.837614 0.000000 6.042617 3.230418 4.101028 6.364588 5.431272 6.585851 2.805800 2.181530 4.260866 3.520589 2.801700 1.096163 4.498529 4.741360 3.516086 5.548141 7.674451 6.157660 7.850305 7.236680 5.169462 7.363657 2.596328 3.067440 4.781042 4.915299 4.526361 3.831797 3.077323 2.660965 1.774059 0.000000 7.087268 3.898499 4.251040 6.878945 5.071366 6.028395 3.495210 2.172798 4.746938 4.532355 2.737810 1.092654 5.191454 4.988518 4.974137 6.338652 8.271343 6.326168 8.532574 7.148661 5.226081 6.959752 3.772534 2.504175 4.905299 5.622186 5.002976 3.724730 2.470836 3.147870 1.761289 1.765753 0.000000 4.166036 3.154118 2.080884 3.048418 3.892017 4.112017 4.469480 4.922921 4.964545 3.285990 6.421580 4.988502 2.254883 1.079074 4.737823 3.044136 4.367729 2.800133 5.533284 3.119516 3.271729 3.757849 5.209044 4.519619 4.617133 4.997895 6.030066 6.727066 6.946251 6.988397 4.119364 5.641653 5.656496 0.000000 2.401694 3.380555 4.372202 4.108497 5.911466 7.020957 4.158362 5.139298 5.174293 2.118136 6.189653 4.771129 2.758476 4.077415 1.087813 2.813530 4.908028 4.911563 5.094169 6.247483 4.770839 7.142015 3.673920 5.793929 5.862264 4.881492 5.867472 6.796915 6.958984 5.911224 4.355705 4.331894 5.776396 5.009243 0.000000 3.969217 2.862816 4.093108 5.137603 5.846079 7.053584 3.105247 3.794730 4.381550 2.147894 4.652687 3.335182 3.313913 4.269111 1.093994 3.960470 6.200466 5.537787 6.349473 6.846239 4.989403 7.459554 2.426654 4.644697 5.161184 4.419000 4.883249 5.380038 5.360087 4.272644 3.238197 2.694798 4.315594 5.309059 1.779168 0.000000 3.721300 2.846943 4.086781 5.342053 6.894395 7.961510 3.118614 4.378887 3.850062 2.145554 5.182888 4.492440 3.336679 4.282029 1.093958 3.968862 6.303508 6.049722 6.721675 7.289808 5.881915 8.115004 2.442451 5.123963 4.717925 3.462921 4.390388 5.603022 6.111405 4.826570 4.409549 4.059959 5.564904 5.322344 1.762824 1.769251 0.000000 2.394709 6.080165 5.956337 2.076815 5.657678 6.033743 7.497206 8.345145 8.196988 5.033564 9.785619 7.952351 3.919548 4.719725 5.483725 2.536201 1.088951 3.338216 2.164881 3.955119 4.449046 5.314105 7.615493 8.435505 8.337694 7.776855 9.212941 10.283612 10.434623 9.914694 7.019821 8.025620 8.771459 4.676634 4.775719 6.265124 6.079746 0.000000 3.711654 6.625548 6.207919 2.090908 4.852362 4.898336 8.086075 8.679637 8.847500 5.776131 10.189543 8.178343 4.468588 4.890458 6.493302 3.302149 1.091573 2.635405 2.170767 2.704835 3.905134 3.989125 8.374039 8.599563 8.814762 8.591783 9.902234 10.721336 10.700510 10.462630 7.140766 8.417575 8.839412 4.523829 5.923268 7.140553 7.238131 1.763538 0.000000 2.769023 6.399531 6.597365 2.766177 5.162077 5.883647 7.663482 8.273205 8.727422 5.178438 9.618329 7.479235 4.402197 5.507943 5.188823 3.054912 2.160059 3.598730 1.091054 4.592081 4.013259 5.625427 7.559255 8.570354 9.048265 8.482867 9.634828 10.333796 10.139384 9.584523 6.584206 7.317777 8.189167 5.732951 4.304899 5.609308 6.007092 2.490744 3.069768 0.000000 4.030357 7.754938 7.723366 3.439452 5.869006 6.245097 9.112037 9.714037 10.078244 6.617445 11.127408 8.960463 5.615438 6.498400 6.813916 4.201647 2.164109 4.134931 1.093390 4.653312 4.877762 5.703638 9.120103 9.880161 10.279355 9.794451 11.047640 11.801892 11.628398 11.182357 7.990835 8.914027 9.621800 6.454362 5.954732 7.311299 7.589174 2.513183 2.501059 1.772712 0.000000 3.964668 6.903567 6.811952 2.771189 4.219261 4.676102 8.221521 8.583738 9.329147 5.887243 10.001111 7.684183 4.885943 5.644672 6.228928 3.709657 2.175771 2.936200 1.093553 3.559780 3.358567 4.372797 8.302867 8.706889 9.478980 9.229366 10.282344 10.745678 10.380860 10.121780 6.677675 7.709372 8.222970 5.602661 5.535462 6.547242 7.165435 3.076840 2.533779 1.777495 1.770305 0.000000 4.919081 6.266281 5.438048 2.729970 3.839217 3.378788 7.675233 7.995867 8.353361 5.854358 9.527234 7.592738 4.480578 4.216234 6.972507 3.983982 2.990278 2.163092 4.041030 1.083064 3.374356 2.160926 8.234326 7.643819 8.060337 8.300486 9.420356 9.990370 9.906099 10.025501 6.529889 8.115164 8.085792 3.443453 6.739316 7.522082 7.755684 3.714200 2.310073 4.853505 4.606491 3.888818 0.000000 3.692360 4.073386 4.077563 2.711660 2.044408 3.257769 5.185694 5.224183 6.479201 3.423174 6.615928 4.222317 2.823956 3.346635 4.052195 2.823706 3.837005 2.167397 3.891534 3.362854 1.084046 3.719758 5.377250 5.364215 6.622320 6.687209 7.340540 7.418178 6.907208 6.824570 3.195789 4.390308 4.722834 3.691273 3.945827 4.057633 5.119531 4.582357 4.416505 3.760992 4.971496 3.511059 4.300317 0.000000 6.847441 7.130050 6.160172 4.603882 3.248678 2.043948 8.332536 8.184956 9.111556 7.027255 9.627311 7.629589 5.844144 5.256241 8.225622 5.749806 5.131732 3.372060 5.755591 2.161788 3.720696 1.085036 9.015400 7.658111 8.673272 9.344505 10.093493 10.143307 9.736916 10.271563 6.604611 8.322175 7.789133 4.448122 8.183573 8.508650 9.112965 6.034316 4.556465 6.519501 6.381411 5.165427 2.505714 4.801290 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4232,-2.7889,-.1895;2.0807,-.4992,.5209;1.5172,.3316,1.4367;-2.5087,-.8514,.3172;-1.8269,2.5209,-1.037;-2.5363,3.3076,-.2261;3.521,-.3752,.2492;3.8304,1.0241,-.3339;4.3057,-.7171,1.5192;1.1745,-1.3031,-.0873;5.31,1.1444,-.7242;2.9302,1.3364,-1.5372;-.0655,-.9607,.4578;.2251,.0605,1.3987;1.5255,-2.303,-1.1389;-1.3469,-1.6134,.146;-3.8005,-1.5685,.2519;-2.5335,.5539,.1742;-4.3278,-1.6936,-1.1768;-3.286,1.3729,1.0015;-1.8283,1.2064,-.8545;-3.2448,2.7452,.7525;3.742,-1.1203,-.5198;3.6116,1.7506,.4561;4.1228,.034,2.2897;3.9922,-1.6888,1.9076;5.3759,-.7623,1.3138;5.9775,1.0467,.1342;5.5018,2.1195,-1.1789;5.5856,.3786,-1.4584;1.8725,1.3293,-1.2673;3.0863,.6089,-2.3421;3.1598,2.3264,-1.9388;-.4547,.588,2.0498;.6285,-2.8416,-1.4369;1.9646,-1.8197,-2.0166;2.2455,-3.0353,-.7621;-3.6394,-2.5538,.6868;-4.5132,-1.0346,.8832;-3.6226,-2.2603,-1.7866;-5.2878,-2.2169,-1.1801;-4.4761,-.7091,-1.6293;-3.8689,.9749,1.823;-1.2334,.6353,-1.5581;-3.8014,3.4391,1.3739; 0.4627923 0.1819262 0.1503907 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= 622 RedAO= T EigKep= 2.34D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.77D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.814285840489 -972.814285840 1 9.686180868799e+02 -5.994108348273e+03 2.186762681894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548905270 LenY= 7548489890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5485 349.40 0.0120 0.000 80 82 0.19031 81 82 0.66374 -972.683880008 2 Singlet-A 4.0797 303.91 0.0011 0.000 80 83 0.17344 81 83 0.66738 3 Singlet-A 4.2822 289.53 0.1362 0.000 79 82 0.10692 80 82 0.65171 81 82 -0.20776 4 Singlet-A 4.4107 281.10 0.0239 0.000 77 82 -0.15138 78 82 0.31934 79 82 0.56613 80 82 -0.13787 5 Singlet-A 4.6590 266.12 0.0051 0.000 77 82 -0.13684 78 82 0.55287 79 82 -0.37644 6 Singlet-A 4.7494 261.05 0.0062 0.000 77 82 0.16733 79 83 0.17128 80 83 0.59747 81 83 -0.18873 7 Singlet-A 4.8746 254.35 0.0108 0.000 77 82 0.45521 77 84 0.13395 78 82 0.26483 78 83 -0.19148 78 84 -0.10663 79 83 -0.29772 80 84 0.12419 8 Singlet-A 5.0852 243.82 0.0263 0.000 77 82 0.29844 79 83 0.54616 80 83 -0.28894 9 Singlet-A 5.2663 235.43 0.0297 0.000 77 82 0.21092 78 83 0.34925 81 84 0.53320 10 Singlet-A 5.2837 234.66 0.0367 0.000 77 82 0.16792 77 83 -0.15112 78 83 0.42928 79 83 -0.18700 81 84 -0.42895 PT14199.500S Sun Aug 4 09:50:37 2024 -19.10448 -14.39726 -14.36655 -14.35457 -14.35079 -14.33707 -10.29335 -10.25519 -10.23196 -10.23041 -10.22729 -10.22599 -10.22122 -10.21369 -10.20380 -10.18602 -10.18590 -10.18435 -10.17216 -10.17132 -10.16870 -10.16306 -1.06471 -1.05727 -1.02877 -0.96581 -0.87186 -0.83983 -0.82972 -0.82911 -0.80053 -0.77250 -0.74601 -0.72508 -0.69553 -0.68363 -0.68108 -0.66422 -0.65133 -0.62635 -0.60097 -0.58802 -0.55450 -0.54022 -0.53735 -0.52116 -0.50715 -0.49048 -0.48742 -0.46626 -0.46186 -0.46047 -0.45236 -0.44726 -0.44151 -0.43801 -0.43525 -0.43032 -0.42711 -0.42494 -0.41107 -0.40286 -0.39880 -0.39409 -0.39174 -0.38713 -0.38628 -0.37563 -0.36520 -0.34975 -0.34285 -0.33988 -0.33605 -0.32235 -0.30994 -0.30535 -0.27946 -0.26813 -0.26056 -0.25267 -0.24387 -0.07031 -0.04790 -0.02570 -0.00866 -0.00479 -0.00234 0.00914 0.01332 0.01606 0.02064 0.02319 0.03387 0.03808 0.03887 0.04284 0.04446 0.04805 0.05194 0.05812 0.06033 0.06310 0.06805 0.07083 0.07350 0.07490 0.07729 0.08329 0.08772 0.08916 0.09116 0.09298 0.09733 0.09919 0.10321 0.10435 0.10613 0.11007 0.11499 0.11667 0.11905 0.12233 0.12861 0.13196 0.13661 0.14198 0.14276 0.14695 0.14921 0.15100 0.15446 0.15688 0.16049 0.16428 0.16755 0.16934 0.17207 0.17533 0.17819 0.18023 0.18140 0.18463 0.18720 0.18766 0.19286 0.19462 0.19648 0.19840 0.20297 0.20588 0.21015 0.21201 0.21607 0.21930 0.22208 0.22492 0.22723 0.22822 0.23171 0.23456 0.23557 0.23957 0.24014 0.24447 0.25005 0.25072 0.25293 0.25416 0.26069 0.26151 0.26468 0.26749 0.26955 0.27342 0.27420 0.27737 0.28006 0.28338 0.28419 0.28905 0.29290 0.29682 0.29993 0.30289 0.30604 0.30739 0.31345 0.31370 0.31764 0.32319 0.32381 0.32897 0.33335 0.34048 0.34329 0.34627 0.35090 0.35571 0.36138 0.36773 0.37358 0.37765 0.37980 0.38285 0.39015 0.39717 0.40221 0.40315 0.40893 0.41901 0.42634 0.42885 0.43566 0.43927 0.45041 0.45224 0.46160 0.46477 0.47522 0.48493 0.49379 0.50117 0.50826 0.51821 0.52032 0.52180 0.52720 0.53293 0.53850 0.54268 0.54644 0.55382 0.55817 0.56192 0.57070 0.57169 0.58656 0.59413 0.59745 0.60128 0.60545 0.61477 0.61841 0.62256 0.63044 0.64171 0.64403 0.64707 0.65354 0.65796 0.66470 0.66654 0.66846 0.67079 0.67874 0.68677 0.69136 0.69486 0.69643 0.70184 0.70466 0.70814 0.71325 0.71700 0.72303 0.73328 0.73445 0.73814 0.74089 0.74395 0.74848 0.75463 0.75796 0.76607 0.76691 0.77344 0.77612 0.78526 0.79242 0.79988 0.80557 0.81026 0.81424 0.83088 0.83419 0.84508 0.85543 0.86899 0.88081 0.88398 0.89626 0.90677 0.91052 0.92177 0.92834 0.93006 0.93534 0.94317 0.94677 0.96068 0.96289 0.97081 0.97335 0.98695 0.99670 1.00107 1.01487 1.02812 1.04385 1.04924 1.05285 1.06888 1.07249 1.07355 1.08095 1.09252 1.10002 1.11495 1.11587 1.13003 1.14354 1.14649 1.16020 1.17418 1.18162 1.18883 1.19653 1.21695 1.21865 1.23353 1.24217 1.24964 1.25806 1.26598 1.27673 1.29185 1.30443 1.31670 1.32050 1.34192 1.35078 1.38225 1.38300 1.39232 1.39617 1.40664 1.41163 1.43056 1.43949 1.44953 1.45743 1.46585 1.47257 1.47680 1.48664 1.49132 1.49950 1.51280 1.51909 1.52677 1.53671 1.53915 1.54621 1.55378 1.56014 1.56803 1.57179 1.57507 1.58217 1.58536 1.59268 1.59454 1.59861 1.60386 1.60945 1.61081 1.61810 1.63316 1.63844 1.64406 1.65285 1.65977 1.66333 1.67671 1.67866 1.68278 1.69326 1.69786 1.71171 1.71438 1.72003 1.72493 1.72708 1.73972 1.75125 1.76106 1.77015 1.77331 1.77726 1.78333 1.79223 1.79901 1.80834 1.81305 1.81932 1.82707 1.83355 1.85589 1.86317 1.87216 1.87829 1.89743 1.90033 1.90594 1.93547 1.94787 1.95252 1.96626 1.97789 1.98172 1.98589 2.00902 2.02224 2.03270 2.03589 2.05266 2.05761 2.06420 2.06917 2.07128 2.08257 2.09830 2.10417 2.11610 2.11974 2.13077 2.14736 2.16560 2.17486 2.17632 2.18794 2.20023 2.20191 2.22978 2.25504 2.26593 2.27495 2.27939 2.30451 2.31132 2.31851 2.32410 2.33327 2.35620 2.36948 2.38732 2.39783 2.39901 2.41729 2.42205 2.43601 2.44729 2.46397 2.46856 2.47641 2.47885 2.48585 2.49167 2.49602 2.50235 2.50797 2.52662 2.52911 2.53864 2.54559 2.55632 2.56664 2.57514 2.58038 2.58519 2.59189 2.59543 2.59734 2.60742 2.61870 2.64121 2.65585 2.66676 2.67152 2.68036 2.68615 2.68742 2.69339 2.69771 2.70198 2.70959 2.71630 2.71964 2.73412 2.74064 2.74637 2.75944 2.76538 2.78142 2.78366 2.79037 2.80922 2.82228 2.83677 2.84509 2.85990 2.86514 2.87109 2.87996 2.89022 2.89928 2.91079 2.91652 2.92466 2.93303 2.94310 2.94725 2.95565 2.97146 2.98090 2.98748 2.99456 3.02311 3.04210 3.05303 3.07274 3.08488 3.11143 3.12617 3.13934 3.15921 3.17820 3.23346 3.26019 3.27023 3.28470 3.33451 3.35846 3.37242 3.38592 3.41666 3.45565 3.46517 3.51328 3.52442 3.56105 3.60587 3.61564 3.66382 3.71876 3.75068 3.76478 3.77894 3.78150 3.79198 3.80647 3.81614 3.82288 3.82979 3.83064 3.83551 3.84459 3.85012 3.86446 3.88002 3.94422 3.94900 3.97176 3.99167 4.01865 4.02481 4.03618 4.06367 4.10591 4.12857 4.22147 4.26116 4.26998 4.29073 4.29567 4.34986 4.39076 4.59360 4.60830 4.66092 4.88786 5.01687 5.08000 5.12674 5.27390 5.45679 5.55475 5.79472 23.70501 23.75875 23.82368 23.84702 23.87085 23.90941 23.94954 23.96404 23.97195 23.98583 23.99112 23.99475 24.00693 24.02714 24.10083 24.10519 35.54104 35.55345 35.57694 35.60884 35.61569 50.04713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291788 0.528998 -0.188360 0.244575 0.120796 -0.020420 -0.377072 0.327645 -0.554944 0.275207 -0.617300 -0.556432 0.311344 -0.459950 -0.628241 -0.118195 -0.198662 -0.064757 -0.388123 0.156835 -0.785167 -0.268689 0.146239 0.175125 0.190201 0.147747 0.140659 0.138677 0.145899 0.139868 0.166716 0.134259 0.148614 0.137298 0.191266 0.164688 0.167258 0.177999 0.136913 0.168830 0.144426 0.142502 0.136429 0.163538 0.147547 -0.00000 0.4482 -2.2900 0.9021 2.5017 -108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440 24.1186 -22.7599 -1.3587 -0.3005 -11.2909 7.3440 -28.6588 -40.6824 1.4098 39.1967 -17.5006 25.8351 -12.0168 -8.6815 23.2698 -19.8578 -6804.1742 -2690.5853 -917.9450 36.2184 -76.7142 77.3819 78.3272 -30.6443 25.3376 -1573.7462 -1330.6424 -547.3088 55.5598 -81.2276 -7.6979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-04T00:00:00.000 0 Electronic spectrum Dimpropyridaz CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8142858 RMSD=5.648e-09 PG=C01 [X(C16H23N5O1)] 0 1.4486703048 -2.7160715732 0.3763643494 0 -2.1111788957 -0.5683818106 -0.4834806122 0 -1.5732215178 0.1983434245 -1.4680655009 0 2.4864306762 -0.8022186674 -0.2938544496 0 1.7384582471 2.6522431124 0.7917399323 0 2.4239047574 3.3865668941 -0.0860533064 0 -3.5518343377 -0.4545976826 -0.209611542 0 -3.8885920979 0.9799917151 0.2622599473 0 -4.337861934 -0.9145591943 -1.4409044173 0 -1.1825900503 -1.3006442809 0.1789044441 0 -5.367612717 1.0986918297 0.6550111861 0 -2.9869551163 1.407655354 1.4284267852 0 0.045360121 -0.976060779 -0.4031063449 0 -0.2751163893 -0.0403728279 -1.4201596504 0 -1.5031961861 -2.2203240158 1.3104247635 0 1.3433646818 -1.5733549367 -0.051613881 0 3.7945066406 -1.4832574391 -0.1830492562 0 2.4805140812 0.6102656485 -0.2642014977 0 4.3348999789 -1.4814909912 1.2462548933 0 3.2082634222 1.3764219936 -1.1613111269 0 1.7682571446 1.3275910326 0.7151815237 0 3.1378752835 2.7630769532 -1.0227726259 0 -3.7503872956 -1.1401308828 0.6186470857 0 -3.6920210618 1.6452041108 -0.585361736 0 -4.1775645577 -0.2239079107 -2.270768438 0 -4.0052920016 -1.9071571163 -1.7530255655 0 -5.4052655199 -0.9665427995 -1.2227989571 0 -6.0389362344 0.9177593033 -0.1866230798 0 -5.5780907639 2.102762001 1.0318220398 0 -5.6205073195 0.3885065834 1.4507834202 0 -1.9313605288 1.4020339944 1.1503808126 0 -3.1206213224 0.7438552436 2.2904448386 0 -3.2359260604 2.4213592642 1.7513996688 0 0.3878686486 0.447871645 -2.1176324303 0 -0.5921702434 -2.7133702065 1.6424988901 0 -1.9467879469 -1.6778106627 2.1505012905 0 -2.2092621347 -2.996184799 1.0001762125 0 3.6525513707 -2.5035976439 -0.5359930373 0 4.4903576599 -0.9863119371 -0.8615539771 0 3.6471641138 -2.0127872688 1.9059083543 0 5.3064833119 -1.9816795113 1.2828524987 0 4.464202121 -0.460862226 1.617004492 0 3.7939389345 0.9265423411 -1.9535362802 0 1.1915070796 0.8019499251 1.4676554887 0 3.6740807477 3.4167968204 -1.7028005151 Gaussian 16 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4487,-2.7161,.3764;-2.1112,-.5684,-.4835;-1.5732,.1983,-1.4681;2.4864,-.8022,-.2939;1.7385,2.6522,.7917;2.4239,3.3866,-.0861;-3.5518,-.4546,-.2096;-3.8886,.98,.2623;-4.3379,-.9146,-1.4409;-1.1826,-1.3006,.1789;-5.3676,1.0987,.655;-2.987,1.4077,1.4284;.0454,-.9761,-.4031;-.2751,-.0404,-1.4202;-1.5032,-2.2203,1.3104;1.3434,-1.5734,-.0516;3.7945,-1.4833,-.183;2.4805,.6103,-.2642;4.3349,-1.4815,1.2463;3.2083,1.3764,-1.1613;1.7683,1.3276,.7152;3.1379,2.7631,-1.0228;-3.7504,-1.1401,.6186;-3.692,1.6452,-.5854;-4.1776,-.2239,-2.2708;-4.0053,-1.9072,-1.753;-5.4053,-.9665,-1.2228;-6.0389,.9178,-.1866;-5.5781,2.1028,1.0318;-5.6205,.3885,1.4508;-1.9314,1.402,1.1504;-3.1206,.7439,2.2904;-3.2359,2.4214,1.7514;.3879,.4479,-2.1176;-.5922,-2.7134,1.6425;-1.9468,-1.6778,2.1505;-2.2093,-2.9962,1.0002;3.6526,-2.5036,-.536;4.4904,-.9863,-.8616;3.6472,-2.0128,1.9059;5.3065,-1.9817,1.2829;4.4642,-.4609,1.617;3.7939,.9265,-1.9535;1.1915,.802,1.4677;3.6741,3.4168,-1.7028; 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 Dimpropyridaz CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 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 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 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 1197 A 1065 A 1065 1529 1197 81 81 1865.9643291974 45 45 45 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 -0.0510355383 0.000000 4.245519 0.000000 4.585582 1.358924 0.000000 2.277932 4.607456 4.342888 0.000000 5.392153 5.178641 4.700592 3.697470 0.000000 6.197347 6.030469 5.296390 4.194403 1.334012 0.000000 5.519301 1.470863 2.434121 6.048850 6.216298 7.104876 0.000000 6.493094 2.472405 2.994318 6.642774 5.894105 6.764654 1.547293 0.000000 6.327074 2.448391 2.980357 6.920933 7.391106 8.127533 1.531498 2.586878 0.000000 2.994321 1.355448 2.260988 3.732779 4.953121 5.920047 2.545596 3.539872 3.567714 0.000000 7.816123 3.831404 4.440212 8.136326 7.275195 8.154219 2.541128 1.534876 3.083250 4.847464 0.000000 6.147091 2.885671 3.442491 6.148801 4.927870 5.957109 2.543668 1.534858 3.930737 3.485961 2.522134 0.000000 2.367381 2.196206 2.265650 2.449690 4.178376 4.979008 3.639941 4.443516 4.504824 1.397123 5.892749 4.269842 0.000000 3.654901 2.127742 1.320741 3.078167 4.024570 4.561630 3.517654 4.114473 4.155783 2.229080 5.615810 4.191098 1.418666 0.000000 3.135562 2.513295 3.684408 4.527898 5.875310 6.986379 3.102454 4.126837 4.160549 1.492963 5.136063 3.921441 2.623434 3.703574 0.000000 1.224768 3.623583 3.694824 1.399976 4.327011 5.076374 5.023898 5.830220 5.885616 2.551070 7.257849 5.461558 1.471436 2.615804 3.221277 0.000000 2.708454 5.983676 5.769883 1.478903 4.720160 5.059955 7.418057 8.080588 8.248699 4.993581 9.555796 7.546022 3.789693 4.491569 5.553322 2.456316 0.000000 3.541122 4.745623 4.248734 1.412808 2.415643 2.782587 6.125858 6.401513 7.085194 4.155268 7.916856 5.778758 2.909588 3.058279 5.134358 2.471134 2.473055 0.000000 3.257487 6.736296 6.715302 2.500037 4.902637 5.396752 8.085458 8.640195 9.097199 5.622690 10.057120 7.873367 4.623419 5.517140 5.885011 3.262236 1.528051 3.177369 0.000000 4.712655 5.704225 4.934021 2.453569 2.757255 2.410826 7.068047 7.249074 7.891183 5.314363 8.770508 6.714793 4.014101 3.769383 6.422142 3.662029 3.078708 1.386153 3.902993 0.000000 4.070398 4.481242 4.148162 2.463740 1.327197 2.304611 5.686371 5.685588 6.852783 3.987821 7.139794 4.809072 3.086382 3.256744 4.862553 3.030511 3.579577 1.407500 3.841957 2.365846 0.000000 5.901870 6.240354 5.382432 3.696895 2.294146 1.332643 7.467722 7.362197 8.341852 6.051800 8.827710 6.734916 4.891706 4.434609 7.198447 4.792500 4.378088 2.375321 4.959608 1.395335 2.637605 0.000000 5.438059 2.056353 3.299384 6.312269 6.673791 7.688269 1.093340 2.154306 2.153546 2.610119 2.762077 2.780249 3.934285 4.176567 2.587516 5.155894 7.595122 6.532032 8.116791 7.610789 6.046024 8.085632 0.000000 6.809725 2.722022 2.713279 6.651926 5.692156 6.378574 2.137758 1.095267 2.775149 3.944537 2.155182 2.146833 4.568617 3.900422 4.829831 5.999927 8.123868 6.266932 8.806958 6.929494 5.622004 6.934584 3.034985 0.000000 6.698710 2.753727 2.757758 6.975060 7.256068 7.835043 2.166362 2.819417 1.091498 4.016233 3.424277 4.214688 4.678353 3.998290 4.895188 6.101337 8.336573 7.003725 9.295860 7.638220 6.831972 7.999702 3.061155 2.563187 0.000000 5.910529 2.644188 3.229443 6.744815 7.762386 8.493343 2.167413 3.522871 1.092370 3.473882 4.085301 4.706021 4.370012 4.184482 3.967781 5.622664 7.967520 7.114752 8.873313 7.947792 7.063251 8.565582 2.505621 3.752446 1.769481 0.000000 7.252214 3.399431 4.012689 7.947881 8.257528 9.029821 2.173441 2.880051 1.090698 4.461769 2.791556 4.302794 5.511924 5.216816 4.818229 6.876329 9.272749 8.098812 10.061422 8.926710 7.776776 9.323912 2.481870 3.187908 1.776794 1.767999 0.000000 8.341818 4.209990 4.701304 8.697799 8.028293 8.816167 2.840699 2.197578 2.797189 5.351544 1.091678 3.487545 6.375898 5.971704 5.715038 7.792448 10.122326 8.525351 10.743650 9.309731 7.869783 9.397777 3.181325 2.489213 3.018571 3.816999 2.241828 0.000000 8.545534 4.631482 5.090700 8.673686 7.341080 8.181059 3.490983 2.169619 4.093503 5.624151 1.092906 2.711909 6.569731 6.223084 5.947391 7.911651 10.108463 8.297490 10.543255 9.085011 7.393915 8.979167 3.745339 2.526243 4.275742 5.129184 3.812324 1.761028 0.000000 7.795258 4.119757 4.993632 8.377591 7.727433 8.721399 2.783369 2.182195 3.421260 4.915894 1.096162 2.823962 6.115636 6.082718 4.876264 7.389290 9.737320 8.283532 10.131577 9.259925 7.484439 9.405654 2.554708 3.073147 4.038203 4.259505 3.005084 1.770958 1.765219 0.000000 5.383540 2.566004 2.904031 5.144067 3.893484 4.943225 2.814711 2.190350 4.227601 2.967978 3.485002 1.091614 3.460648 3.381029 3.651084 4.584927 6.548931 4.700274 6.898545 5.635629 3.725871 5.680861 3.170836 2.484323 4.403792 4.866385 4.828059 4.346755 3.715335 3.837614 0.000000 6.042617 3.230418 4.101028 6.364588 5.431272 6.585851 2.805800 2.181530 4.260866 3.520589 2.801700 1.096163 4.498529 4.741360 3.516086 5.548141 7.674451 6.157660 7.850305 7.236680 5.169462 7.363657 2.596328 3.067440 4.781042 4.915299 4.526361 3.831797 3.077323 2.660965 1.774059 0.000000 7.087268 3.898499 4.251040 6.878945 5.071366 6.028395 3.495210 2.172798 4.746938 4.532355 2.737810 1.092654 5.191454 4.988518 4.974137 6.338652 8.271343 6.326168 8.532574 7.148661 5.226081 6.959752 3.772534 2.504175 4.905299 5.622186 5.002976 3.724730 2.470836 3.147870 1.761289 1.765753 0.000000 4.166036 3.154118 2.080884 3.048418 3.892017 4.112017 4.469480 4.922921 4.964545 3.285990 6.421580 4.988502 2.254883 1.079074 4.737823 3.044136 4.367729 2.800133 5.533284 3.119516 3.271729 3.757849 5.209044 4.519619 4.617133 4.997895 6.030066 6.727066 6.946251 6.988397 4.119364 5.641653 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4.801290 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4232,-2.7889,-.1895;2.0807,-.4992,.5209;1.5172,.3316,1.4367;-2.5087,-.8514,.3172;-1.8269,2.5209,-1.037;-2.5363,3.3076,-.2261;3.521,-.3752,.2492;3.8304,1.0241,-.3339;4.3057,-.7171,1.5192;1.1745,-1.3031,-.0873;5.31,1.1444,-.7242;2.9302,1.3364,-1.5372;-.0655,-.9607,.4578;.2251,.0605,1.3987;1.5255,-2.303,-1.1389;-1.3469,-1.6134,.146;-3.8005,-1.5685,.2519;-2.5335,.5539,.1742;-4.3278,-1.6936,-1.1768;-3.286,1.3729,1.0015;-1.8283,1.2064,-.8545;-3.2448,2.7452,.7525;3.742,-1.1203,-.5198;3.6116,1.7506,.4561;4.1228,.034,2.2897;3.9922,-1.6888,1.9076;5.3759,-.7623,1.3138;5.9775,1.0467,.1342;5.5018,2.1195,-1.1789;5.5856,.3786,-1.4584;1.8725,1.3293,-1.2673;3.0863,.6089,-2.3421;3.1598,2.3264,-1.9388;-.4547,.588,2.0498;.6285,-2.8416,-1.4369;1.9646,-1.8197,-2.0166;2.2455,-3.0353,-.7621;-3.6394,-2.5538,.6868;-4.5132,-1.0346,.8832;-3.6226,-2.2603,-1.7866;-5.2878,-2.2169,-1.1801;-4.4761,-.7091,-1.6293;-3.8689,.9749,1.823;-1.2334,.6353,-1.5581;-3.8014,3.4391,1.3739; 0.4627923 0.1819262 0.1503907 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= 1065 RedAO= T EigKep= 1.21D-06 NBF= 1065 NBsUse= 1063 1.00D-06 EigRej= 4.53D-07 NBFU= 1063 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.820203215433 -972.880211612601 -0.060008397169 -972.880190349691 0.000021262911 -972.880459909896 -0.000269560205 -972.880516316081 -0.000056406185 -972.880521866618 -0.000005550537 -972.880522650970 -0.000000784351 -972.880522732236 -0.000000081267 -972.880522740399 -0.000000008163 -972.880522740934 -0.000000000535 -972.880522741102 -0.000000000168 -972.880522741041 0.000000000061 -972.880522740916 0.000000000125 -972.880522741 13 9.683363598612e+02 -5.994227404895e+03 2.187097228634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546860850 LenY= 7545426844 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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2.74492 2.75575 2.76367 2.77166 2.79211 2.80522 2.81182 2.81715 2.82518 2.83007 2.83633 2.84911 2.85132 2.85858 2.86776 2.87017 2.87577 2.88787 2.89175 2.90393 2.90786 2.92178 2.92721 2.93082 2.93358 2.93749 2.94599 2.94801 2.95435 2.96406 2.96917 2.97372 2.98484 2.98849 2.99615 3.00667 3.01582 3.02044 3.03293 3.03542 3.04222 3.04859 3.05767 3.06793 3.07510 3.08512 3.09361 3.10302 3.10690 3.11388 3.12356 3.12829 3.13478 3.13593 3.14621 3.15086 3.15190 3.16064 3.16291 3.17054 3.17317 3.18109 3.18988 3.19666 3.20426 3.21104 3.21526 3.23028 3.23614 3.23976 3.24591 3.25862 3.26589 3.27175 3.27689 3.28883 3.29544 3.30188 3.31021 3.31855 3.32471 3.32772 3.33490 3.34007 3.34233 3.35115 3.35511 3.36963 3.37190 3.37230 3.38389 3.39010 3.40007 3.40715 3.41299 3.41802 3.42669 3.43579 3.44068 3.44813 3.45088 3.45895 3.47875 3.48421 3.49711 3.50913 3.51620 3.52557 3.54272 3.55034 3.55994 3.57837 3.58176 3.58930 3.59435 3.60635 3.62712 3.63402 3.63616 3.63970 3.65611 3.66409 3.67627 3.68429 3.69728 3.70285 3.71018 3.71735 3.72161 3.73217 3.74076 3.74413 3.75630 3.76197 3.77361 3.78572 3.78820 3.79981 3.80457 3.82110 3.83135 3.84337 3.84538 3.85954 3.86536 3.88009 3.89365 3.90562 3.92076 3.93161 3.93735 3.94349 3.95591 3.96214 3.96692 3.97528 3.98238 3.98964 4.00031 4.00202 4.02669 4.04307 4.04589 4.05979 4.06310 4.08259 4.09403 4.11597 4.12457 4.13381 4.16070 4.16840 4.18591 4.18697 4.19365 4.20282 4.21176 4.22090 4.23547 4.23988 4.24504 4.25280 4.26652 4.27397 4.28283 4.28816 4.28943 4.30028 4.30801 4.30860 4.31941 4.32815 4.33037 4.33776 4.34124 4.34391 4.35353 4.36005 4.36387 4.36898 4.37311 4.38202 4.38940 4.39178 4.40001 4.40828 4.41563 4.41686 4.41913 4.43107 4.44518 4.44912 4.45435 4.46521 4.47360 4.48658 4.48909 4.49458 4.50505 4.50760 4.50995 4.52829 4.54017 4.54400 4.55034 4.55962 4.56573 4.57884 4.58111 4.59050 4.60579 4.61698 4.62502 4.62693 4.63610 4.64154 4.65412 4.66039 4.66881 4.67306 4.68524 4.68951 4.70828 4.71015 4.72944 4.74795 4.75145 4.76776 4.78213 4.79017 4.79443 4.80957 4.82967 4.83594 4.84482 4.85333 4.86326 4.86967 4.89430 4.90415 4.95109 4.96728 4.98318 4.99946 5.01424 5.01876 5.05712 5.06257 5.12975 5.14588 5.14751 5.15907 5.18287 5.19760 5.21404 5.25364 5.26731 5.28666 5.32799 5.36271 5.36869 5.44014 5.44431 5.45692 5.46396 5.49403 5.53432 5.54133 5.58133 5.61248 5.63615 5.65542 5.69473 5.71188 5.71584 5.74836 5.76996 5.78934 5.79733 5.79977 5.81229 5.81879 5.82863 5.83869 5.84797 5.85188 5.85538 5.87833 5.88898 5.89968 5.94891 5.96134 6.01646 6.06131 6.09736 6.15487 6.18626 6.21958 6.32248 6.36334 6.42476 6.65940 6.83599 6.96032 7.08733 7.09211 7.16282 7.17457 7.18627 7.21563 7.22392 7.23067 7.23680 7.24129 7.25008 7.26091 7.28765 7.30234 7.31695 7.33216 7.33647 7.35701 7.37039 7.38332 7.39340 7.40145 7.40829 7.41519 7.44542 7.45662 7.47869 7.48873 7.50370 7.52671 7.52990 7.54218 7.55512 7.59038 7.59976 7.62667 7.68873 7.69772 7.70076 7.71423 7.72110 7.74647 7.76061 7.77052 7.78935 7.81179 7.82235 7.87775 7.89014 7.91687 7.94292 7.96211 7.98858 8.00205 8.01510 8.02704 8.05321 8.06236 8.07686 8.09357 8.11778 8.15505 8.17858 8.20776 8.22264 8.23972 8.27111 8.29541 8.32195 8.33824 8.34793 8.37617 8.40751 8.45400 8.47466 8.53866 8.60318 8.65475 8.67638 8.78646 8.85891 10.12476 10.22070 10.23551 10.42510 10.47094 10.52680 10.57513 10.59687 10.61091 10.65510 10.66636 10.81388 10.82678 10.83026 10.87952 10.91293 10.96183 11.02216 11.10085 11.29276 11.33833 11.40461 11.50029 11.94392 12.21145 14.45010 14.49347 14.69378 14.86132 15.11215 24.27227 24.30083 24.36332 24.40136 24.40545 24.46118 24.49077 24.50359 24.52443 24.75443 25.07064 25.11018 25.22564 25.28773 25.46253 25.61641 36.11540 36.13993 36.20052 36.25982 36.27532 50.49120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.775775 0.111570 -0.794964 -0.405465 -0.530343 -0.643019 -0.448516 0.163988 -0.285347 0.385072 -0.416033 -0.577247 0.440192 -0.322841 -0.425575 0.623099 -0.200413 0.522162 -0.354635 -0.057013 0.253544 0.051239 0.146979 0.141435 0.171351 0.135091 0.152760 0.148312 0.142683 0.144969 0.213040 0.159920 0.142996 0.183216 0.182692 0.172215 0.166539 0.160377 0.143944 0.169360 0.142180 0.169975 0.143829 0.191367 0.161088 -0.00000 0.4818 -2.2111 0.8814 2.4286 -108.8503 -154.4458 -133.5921 -0.3184 -11.0251 7.0396 23.4458 -22.1498 -1.2960 -0.3184 -11.0251 7.0396 -28.2058 -38.6252 1.4571 37.8629 -17.0766 25.2671 -11.8769 -8.4639 22.7009 -19.2707 -6810.3346 -2672.2714 -916.3211 34.4492 -74.7843 71.9657 75.2174 -29.7570 23.9242 -1571.7310 -1329.9637 -545.9530 54.6307 -78.7363 -7.5208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-04T00:00:00.000 0 Single Point Dimpropyridaz CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8805227 RMSD=1.387e-09 Dipole=-0.1723631,-0.8989142,-0.2741631 Quadrupole=17.2847842,-17.2081324,-0.0766518,0.3002942,-8.2601811,-4.1057452 PG=C01 [X(C16H23N5O1)] 0 1.4486703048 -2.7160715732 0.3763643494 0 -2.1111788957 -0.5683818106 -0.4834806122 0 -1.5732215178 0.1983434245 -1.4680655009 0 2.4864306762 -0.8022186674 -0.2938544496 0 1.7384582471 2.6522431124 0.7917399323 0 2.4239047574 3.3865668941 -0.0860533064 0 -3.5518343377 -0.4545976826 -0.209611542 0 -3.8885920979 0.9799917151 0.2622599473 0 -4.337861934 -0.9145591943 -1.4409044173 0 -1.1825900503 -1.3006442809 0.1789044441 0 -5.367612717 1.0986918297 0.6550111861 0 -2.9869551163 1.407655354 1.4284267852 0 0.045360121 -0.976060779 -0.4031063449 0 -0.2751163893 -0.0403728279 -1.4201596504 0 -1.5031961861 -2.2203240158 1.3104247635 0 1.3433646818 -1.5733549367 -0.051613881 0 3.7945066406 -1.4832574391 -0.1830492562 0 2.4805140812 0.6102656485 -0.2642014977 0 4.3348999789 -1.4814909912 1.2462548933 0 3.2082634222 1.3764219936 -1.1613111269 0 1.7682571446 1.3275910326 0.7151815237 0 3.1378752835 2.7630769532 -1.0227726259 0 -3.7503872956 -1.1401308828 0.6186470857 0 -3.6920210618 1.6452041108 -0.585361736 0 -4.1775645577 -0.2239079107 -2.270768438 0 -4.0052920016 -1.9071571163 -1.7530255655 0 -5.4052655199 -0.9665427995 -1.2227989571 0 -6.0389362344 0.9177593033 -0.1866230798 0 -5.5780907639 2.102762001 1.0318220398 0 -5.6205073195 0.3885065834 1.4507834202 0 -1.9313605288 1.4020339944 1.1503808126 0 -3.1206213224 0.7438552436 2.2904448386 0 -3.2359260604 2.4213592642 1.7513996688 0 0.3878686486 0.447871645 -2.1176324303 0 -0.5921702434 -2.7133702065 1.6424988901 0 -1.9467879469 -1.6778106627 2.1505012905 0 -2.2092621347 -2.996184799 1.0001762125 0 3.6525513707 -2.5035976439 -0.5359930373 0 4.4903576599 -0.9863119371 -0.8615539771 0 3.6471641138 -2.0127872688 1.9059083543 0 5.3064833119 -1.9816795113 1.2828524987 0 4.464202121 -0.460862226 1.617004492 0 3.7939389345 0.9265423411 -1.9535362802 0 1.1915070796 0.8019499251 1.4676554887 0 3.6740807477 3.4167968204 -1.7028005151