Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dimpropyridaz CONF37 water EM64L-G16RevC.01 21-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 scrf=(smd,Solvent=Water) 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:1.8981,-2.722,-1.1394;-2.0188,-.7668,-.3603;-1.9402,-1.1064,-1.6513;2.278,-.9845,.2603;2.0981,2.1819,2.0873;1.5876,3.0086,1.1994;-3.258,-.1867,.1467;-3.5218,1.1676,-.5321;-4.4008,-1.1799,.0058;-.8511,-.9047,.292;-4.7323,1.8511,.0941;-2.3031,2.0815,-.4496;.0512,-1.3761,-.6539;-.7002,-1.4918,-1.8366;-.693,-.6371,1.7438;1.4642,-1.7448,-.5436;3.6374,-1.4609,.5425;2.0143,.3662,.5276;4.6711,-.8976,-.4139;1.5083,1.2417,-.4098;2.3014,.9166,1.7816;1.3005,2.5535,-.0069;-3.0888,.0004,1.2088;-3.7425,.977,-1.5875;-4.1342,-2.1431,.4408;-5.2831,-.8217,.5327;-4.673,-1.3367,-1.0381;-5.6514,1.2813,-.0404;-4.8922,2.8298,-.3599;-4.5871,2.0056,1.1659;-2.5272,3.0525,-.8935;-1.4407,1.6797,-.9825;-2.0067,2.2561,.588;-.3637,-1.8221,-2.8077;.207,-1.1128,2.1243;-.6276,.4319,1.9536;-1.5321,-1.0351,2.3141;3.8873,-1.1953,1.5691;3.6265,-2.5471,.5052;4.739,.1884,-.3375;5.6522,-1.3072,-.1734;4.4431,-1.1553,-1.4481;1.2814,.9436,-1.4239;2.7058,.3084,2.5804;.8968,3.2789,-.7008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460905/Gau-479220.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460905/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dimpropyridaz CONF37 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.224 1.3372 1.4592 1.3446 1.3117 1.3735 1.4679 1.4019 1.3162 1.3175 1.3208 1.5376 1.5206 1.0917 1.5246 1.5255 1.095 1.09 1.0882 1.0901 1.3896 1.4847 1.0897 1.0907 1.0926 1.0909 1.0904 1.0931 1.406 1.4645 1.0796 1.0867 1.0914 1.0898 1.5168 1.0894 1.0869 1.3788 1.3993 1.0908 1.0901 1.0899 1.388 1.0811 1.0823 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 119.0956 113.0343 127.5704 105.4582 118.786 122.2404 116.7625 120.4364 118.9445 110.0298 110.2651 105.9303 113.9209 107.7663 108.5761 110.4706 111.5146 107.862 110.0939 108.2892 108.5072 110.8801 110.4513 111.735 107.2129 108.4261 107.975 105.5721 123.2548 131.1162 112.6189 110.3489 111.145 107.1071 107.8864 107.5113 110.3089 112.6242 111.3189 106.9494 107.444 107.9583 104.6862 131.3483 123.9346 111.2349 120.7714 127.9788 110.5866 111.7644 111.3391 108.1671 107.1373 107.6579 121.12 120.423 118.4463 112.9123 108.3264 107.963 110.3284 110.8769 106.1628 123.4492 120.7451 115.7727 111.5903 109.5468 111.588 107.6179 108.3617 107.989 117.2405 122.6605 120.0978 123.6427 115.2205 121.1345 123.9329 115.8393 120.219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 175.1115 0.927 -64.0717 62.4166 179.7091 109.172 -124.3397 -7.0472 -0.2465 -177.7752 -173.8328 8.6385 -1.2369 -179.9378 -8.157 170.6581 154.3932 -26.7916 93.7506 -143.7488 -29.1883 -69.7466 52.7541 167.3146 -37.7751 144.4068 125.1068 -52.7113 -0.9351 0.6209 -178.827 -0.2277 -179.1471 -174.0237 -51.2488 67.7972 61.5731 -175.6521 -56.606 -58.9629 63.812 -177.142 51.648 170.3519 -69.4339 175.9249 -65.3711 54.8431 -63.9939 54.7101 174.9243 -62.7566 177.6128 58.4341 173.6432 54.0127 -65.1661 55.1607 -64.4698 176.3514 -177.2684 63.3251 -58.0883 -54.2782 -173.6847 64.9019 64.0703 -55.3362 -176.7496 -0.4906 -178.4786 176.7661 -1.2219 161.204 -78.2265 42.2132 -15.6355 104.934 -134.6263 1.1028 179.6867 179.2823 -2.1337 140.2642 -38.5595 -37.3898 143.7865 62.5158 -178.4119 -58.8786 -58.8584 60.2139 179.7471 -176.1819 -57.1097 62.4236 -179.7771 -0.182 -1.8595 177.7356 178.8144 -1.7692 0.836 -179.7476 1.6749 -179.4507 -177.9311 0.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1920.1983169481 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= 1.38D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 5.59D-07 NBFU= 621 Berny optimization. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00300 0.00430 0.00441 0.00481 0.00499 0.00630 0.00958 0.01077 0.01379 0.01646 0.01747 0.01784 0.01962 0.02076 0.02235 0.02274 0.02317 0.02371 0.02437 0.02461 0.02623 0.03648 0.03785 0.03895 0.04373 0.04473 0.04724 0.04878 0.05122 0.05197 0.05401 0.05448 0.05492 0.05642 0.05664 0.05671 0.05691 0.05748 0.05839 0.06342 0.06931 0.07401 0.07797 0.09507 0.12885 0.15509 0.15903 0.15947 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16014 0.16017 0.16034 0.16058 0.16120 0.16175 0.16359 0.17018 0.17532 0.18114 0.21762 0.22288 0.22603 0.22858 0.23662 0.24121 0.24384 0.24589 0.24672 0.24779 0.25179 0.25330 0.28296 0.29676 0.30075 0.30659 0.30755 0.31220 0.32229 0.33722 0.34243 0.34473 0.34528 0.34539 0.34626 0.34694 0.34715 0.34735 0.34750 0.34803 0.34809 0.34815 0.34832 0.34875 0.34919 0.34985 0.35053 0.35168 0.35384 0.35597 0.35751 0.35777 0.35957 0.36092 0.36778 0.37881 0.42117 0.43440 0.44607 0.45867 0.46560 0.48778 0.49225 0.51966 0.53107 0.58342 0.59261 0.61779 0.62624 0.91623 0.92271 -2.56608767e-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 2.34280 2.57290 2.78736 2.56276 2.50466 2.60774 2.80526 2.67918 2.53127 2.50975 2.51724 2.92503 2.88811 2.06175 2.89895 2.89883 2.07112 2.06460 2.06108 2.06394 2.64160 2.81696 2.06355 2.06634 2.07064 2.06626 2.06248 2.06927 2.66758 2.77882 2.04068 2.05766 2.06639 2.06324 2.88171 2.05916 2.05657 2.61384 2.65483 2.06611 2.06587 2.06378 2.63461 2.04348 2.04643 2.04707 2.08846 1.96533 2.22198 1.83502 2.06506 2.14168 2.03891 2.09385 2.07416 1.92329 1.92140 1.83829 1.99252 1.88052 1.90083 1.92873 1.94522 1.87325 1.92626 1.89496 1.89365 1.92672 1.92482 1.93876 1.88407 1.89583 1.89232 1.84649 2.15263 2.28331 1.96214 1.92159 1.93108 1.87842 1.88694 1.88101 1.92466 1.95424 1.93651 1.87959 1.88313 1.88318 1.83302 2.28368 2.16639 1.94455 2.10743 2.23090 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0.00004 0.00010 -0.00006 0.00017 0.00015 0.00031 0.00029 -0.00012 -0.00015 -0.00014 -0.00014 -0.00018 -0.00016 -0.00010 -0.00013 -0.00011 -0.00003 -0.00006 0.00004 0.00001 0.00007 -0.00004 0.00000 -0.00010 -0.00003 -0.00004 -0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00005 -0.00000 -0.00003 0.00003 -0.00004 -0.00003 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00006 0.00003 0.00002 0.00001 0.00005 0.00001 -0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00000 -0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00001 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0.00035 0.00012 0.00002 0.00007 -0.00002 -0.00004 -0.00012 0.00001 -0.00006 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 -0.00021 -0.00004 -0.00006 -0.00001 -0.00004 0.00006 0.00000 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 2.34281 2.57293 2.78737 2.56271 2.50466 2.60771 2.80528 2.67914 2.53125 2.50975 2.51723 2.92499 2.88811 2.06175 2.89897 2.89882 2.07112 2.06460 2.06108 2.06393 2.64163 2.81697 2.06355 2.06634 2.07064 2.06626 2.06248 2.06927 2.66756 2.77882 2.04069 2.05765 2.06639 2.06324 2.88170 2.05915 2.05656 2.61386 2.65483 2.06611 2.06587 2.06378 2.63460 2.04348 2.04643 2.04707 2.08847 1.96530 2.22204 1.83505 2.06507 2.14169 2.03895 2.09386 2.07415 1.92332 1.92142 1.83832 1.99250 1.88052 1.90077 1.92873 1.94525 1.87324 1.92626 1.89493 1.89365 1.92671 1.92482 1.93877 1.88406 1.89583 1.89233 1.84652 2.15261 2.28330 1.96213 1.92160 1.93108 1.87841 1.88694 1.88101 1.92465 1.95425 1.93652 1.87957 1.88313 1.88318 1.83301 2.28366 2.16642 1.94454 2.10743 2.23090 1.92156 1.94035 1.93675 1.89248 1.88508 1.88600 2.10534 2.10326 2.07445 1.95802 1.88175 1.87196 1.93142 1.94092 1.87634 2.15153 2.10093 2.03042 1.93556 1.91328 1.93558 1.88876 1.89559 1.89395 2.04682 2.13045 2.10590 2.15739 2.01578 2.10994 2.16336 2.01698 2.10279 3.04358 0.02289 -1.15616 1.05682 3.10333 1.84498 -2.22523 -0.17871 -0.01076 -3.11473 -3.02019 0.15902 -0.02592 3.14046 -0.09077 3.03285 2.75069 -0.40888 1.52849 -2.62373 -0.60769 -1.33060 0.80037 2.81641 -0.72768 2.44138 2.11796 -0.99615 -0.01312 0.01125 -3.11842 -0.00541 -3.13532 -2.99416 -0.84550 1.22563 1.11637 -3.01816 -0.94702 -0.99711 1.15155 -3.06050 0.90405 2.98452 -1.20014 3.07772 -1.12500 0.97353 -1.10326 0.97722 3.07575 -1.07638 3.11266 1.03525 3.04715 0.95301 -1.12440 0.97370 -1.12044 3.08534 -3.09447 1.09622 -1.00902 -0.94440 -3.03690 1.14105 1.12983 -0.96267 -3.06790 -0.00516 -3.13213 3.09489 -0.03208 2.84992 -1.33567 0.76389 -0.24383 1.85377 -2.32985 0.01995 3.13458 -3.13501 -0.02038 2.39787 -0.72576 -0.72666 2.43289 1.05171 3.13623 -1.05598 -1.05072 1.03380 3.12478 -3.13493 -1.05042 1.04056 -3.14087 0.00734 -0.02573 3.12248 3.12498 -0.02915 0.00902 3.13807 0.02541 -3.12841 -3.12271 0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001456 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.281454e-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 1.2398 1.3615 1.475 1.3562 1.3254 1.38 1.4845 1.4178 1.3395 1.3281 1.3321 1.5479 1.5283 1.091 1.5341 1.534 1.096 1.0925 1.0907 1.0922 1.3979 1.4907 1.092 1.0935 1.0957 1.0934 1.0914 1.095 1.4116 1.4705 1.0799 1.0889 1.0935 1.0918 1.5249 1.0897 1.0883 1.3832 1.4049 1.0933 1.0932 1.0921 1.3942 1.0814 1.0829 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 119.66 112.6051 127.3102 105.1392 118.319 122.7091 116.8207 119.9687 118.8403 110.1962 110.0882 105.326 114.163 107.7457 108.9093 110.5078 111.453 107.3292 110.3663 108.5729 108.4983 110.3927 110.2842 111.0825 107.949 108.6228 108.4221 105.796 123.3367 130.8242 112.4221 110.0992 110.6425 107.6256 108.1135 107.774 110.2747 111.9696 110.9539 107.6924 107.8957 107.898 105.0245 130.8451 124.1251 111.4145 120.7468 127.8211 110.0963 111.1742 110.9678 108.4305 108.0086 108.0595 120.6259 120.5091 118.8568 112.1881 107.8154 107.2561 110.6621 111.2064 107.5049 123.2756 120.3709 116.336 110.8999 109.6222 110.9003 108.218 108.6093 108.5159 117.2729 122.0663 120.6597 123.6094 115.497 120.8901 123.952 115.5637 120.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 174.3699 1.3108 -66.2475 60.5459 177.8049 105.6893 -127.5173 -10.2583 -0.6199 -178.4621 -173.033 9.1248 -1.4805 179.9346 -5.1898 173.7757 157.5961 -23.4383 87.5717 -150.3325 -34.8236 -76.2259 45.8698 161.3787 -41.6836 139.8922 121.343 -57.0812 -0.7519 0.6465 -178.6733 -0.3105 -179.6409 -171.537 -48.4295 70.2375 63.981 -172.9114 -54.2445 -57.1174 65.9902 -175.3429 51.8066 171.01 -68.7539 176.3461 -64.4505 55.7857 -63.2027 56.0007 176.2368 -61.6573 178.3563 59.3298 174.606 54.6197 -64.4069 55.8054 -64.181 176.7924 -177.2857 62.822 -57.7977 -54.0974 -173.9897 65.3906 64.7488 -55.1435 -175.7632 -0.2896 -179.4543 177.328 -1.8367 163.2671 -76.551 43.745 -13.9888 106.1932 -133.5108 1.1363 179.5966 -179.627 -1.1667 137.3903 -41.5765 -41.6352 139.3981 60.2684 179.7027 -60.4931 -60.1917 59.2426 179.0467 -179.6069 -60.1726 59.6316 -179.9566 0.4243 -1.4736 178.9073 179.045 -1.6705 0.515 179.7995 1.4563 -179.2447 -178.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554680369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.8981,-2.722,-1.1394;-2.0188,-.7668,-.3603;-1.9402,-1.1064,-1.6513;2.278,-.9845,.2603;2.0981,2.1819,2.0873;1.5876,3.0086,1.1994;-3.258,-.1867,.1467;-3.5218,1.1676,-.532;-4.4008,-1.1799,.0058;-.8511,-.9047,.292;-4.7323,1.851,.0941;-2.3031,2.0815,-.4496;.0512,-1.3761,-.6539;-.7002,-1.4918,-1.8366;-.693,-.6372,1.7439;1.4642,-1.7448,-.5436;3.6375,-1.4609,.5425;2.0143,.3662,.5276;4.6711,-.8976,-.414;1.5083,1.2417,-.4098;2.3014,.9166,1.7816;1.3005,2.5535,-.0069;-3.0888,.0004,1.2088;-3.7425,.977,-1.5875;-4.1343,-2.1431,.4408;-5.2831,-.8217,.5327;-4.673,-1.3367,-1.0381;-5.6514,1.2813,-.0404;-4.8922,2.8298,-.3599;-4.5871,2.0056,1.1659;-2.5272,3.0525,-.8935;-1.4407,1.6797,-.9825;-2.0068,2.2561,.588;-.3637,-1.8221,-2.8077;.207,-1.1128,2.1243;-.6276,.4319,1.9536;-1.5321,-1.0351,2.3141;3.8873,-1.1953,1.5691;3.6265,-2.5471,.5052;4.739,.1884,-.3375;5.6522,-1.3072,-.1734;4.443,-1.1553,-1.4481;1.2815,.9436,-1.4239;2.7058,.3084,2.5804;.8968,3.2789,-.7008; 0.000000 4.446616 0.000000 4.195890 1.337238 0.000000 2.263314 4.346852 4.632779 0.000000 5.873631 5.624461 6.410772 3.660025 0.000000 6.197282 5.449092 6.124149 4.159682 1.316215 0.000000 5.887977 1.459201 2.411468 5.594387 6.169640 5.898994 0.000000 6.698786 2.455694 2.987493 6.236721 6.282749 5.700257 1.537600 0.000000 6.585356 2.445130 2.967474 6.686547 7.607265 7.404683 1.520625 2.563710 0.000000 3.593059 1.344627 2.236816 3.130293 4.631180 4.699406 2.515947 3.479357 3.571864 0.000000 8.148467 3.797737 4.425904 7.563876 7.122995 6.519425 2.515647 1.524645 3.050264 4.764130 0.000000 6.418700 2.863838 3.426112 5.557894 5.080983 4.326214 2.532164 1.525511 3.904390 3.402251 2.499974 0.000000 2.336367 2.177670 2.243514 2.438811 4.935866 5.002042 3.606450 4.387620 4.504899 1.389611 5.818555 4.187945 0.000000 2.958185 2.108053 1.311726 3.677478 6.059932 5.891035 3.489893 4.090923 4.145682 2.213244 5.582138 4.154651 1.405979 0.000000 4.401591 2.490371 3.647305 3.338942 3.981873 4.334637 3.055045 4.054467 4.130782 1.484728 5.022809 3.846342 2.617041 3.681047 0.000000 1.224020 3.622394 3.636640 1.373519 4.768853 5.064384 5.020379 5.774321 5.917782 2.600938 7.192646 5.370478 1.464542 2.533899 3.333617 0.000000 2.728466 5.769764 6.004099 1.467907 4.245639 4.960807 7.023406 7.701843 8.061095 4.529831 9.012381 6.987316 3.781523 4.947338 4.568890 2.446030 0.000000 3.511298 4.282243 4.749099 1.401852 2.395089 2.759665 5.314866 5.693223 6.619360 3.143389 6.921626 4.747261 2.878344 4.050839 3.132941 2.430249 2.444004 0.000000 3.397668 6.691387 6.729350 2.487772 4.728533 5.231504 7.980640 8.449960 9.086014 5.567143 9.810032 7.583848 4.650809 5.588136 5.787708 3.319410 1.516777 3.089045 0.000000 4.049119 4.059169 4.352817 2.448924 2.732607 2.391166 5.006741 5.032079 6.399542 3.265900 6.290471 3.902970 3.005885 3.792718 3.607467 2.989824 3.569914 1.378838 3.818345 0.000000 4.683404 5.107451 5.819709 2.434917 1.317479 2.285845 5.898975 6.271031 7.243552 3.933753 7.293453 5.247551 4.031299 5.282148 3.373751 3.631843 2.995428 1.399292 3.704967 2.353088 0.000000 5.428734 4.708221 5.157657 3.680238 2.271500 1.320821 5.320931 5.044886 6.814943 4.083856 6.074402 3.661224 4.173854 4.869787 4.149625 4.334804 4.677466 2.362109 4.841121 1.387951 2.622996 0.000000 6.147767 2.048282 3.274792 5.538232 5.695150 5.560397 1.091674 2.140173 2.135814 2.582022 2.714513 2.774604 3.901735 4.148067 2.536229 5.181369 6.915317 5.161289 7.978421 5.029263 5.497454 5.221303 0.000000 6.760241 2.741922 2.755522 6.596094 7.004909 6.348567 2.143839 1.094987 2.761145 3.928553 2.138070 2.141644 4.560797 3.925925 4.796117 5.967292 8.058813 6.163370 8.699425 5.387753 6.919818 5.515051 3.033185 0.000000 6.262740 2.647824 3.203961 6.518591 7.762662 7.736610 2.163791 3.504625 1.090028 3.512095 4.053543 4.689679 4.393682 4.171782 3.975921 5.698306 7.802252 6.641394 8.933973 6.634631 7.251028 7.196882 2.505478 3.741988 0.000000 7.614250 3.384619 4.003156 7.567710 8.119103 7.894383 2.157063 2.862321 1.088221 4.439244 2.763881 4.274724 5.492657 5.202442 4.750724 6.894670 8.943385 7.393352 9.999332 7.160142 7.880715 7.417948 2.438788 3.178592 1.753405 0.000000 6.716341 2.797994 2.810171 7.079979 8.245969 7.942462 2.174444 2.802293 1.090069 4.069698 3.383345 4.200787 4.739930 4.055255 4.905969 6.170633 8.460329 7.076028 9.375181 6.726864 7.853041 7.202747 3.057086 2.553591 1.768489 1.761994 0.000000 8.615688 4.182442 4.697753 8.252245 8.086613 7.544798 2.813900 2.188601 2.761027 5.285051 1.089710 3.466855 6.321188 5.952398 5.607978 7.748739 9.702694 7.740956 10.556547 7.169308 8.167027 7.067435 3.125392 2.475867 3.776210 2.210527 2.967566 0.000000 8.805689 4.603535 5.086845 8.145297 7.434631 6.667215 3.467909 2.161203 4.056209 5.540967 1.090734 2.696640 6.497192 6.199227 5.837729 7.833650 9.590642 7.386267 10.264185 6.594788 7.745679 6.208941 3.703899 2.502355 5.093704 3.779257 4.227045 1.753976 0.000000 8.350017 4.075721 4.962554 7.542524 6.750691 6.255701 2.758828 2.172597 3.395240 4.815675 1.092611 2.798629 6.021676 6.029484 4.741469 7.321626 8.946944 6.831737 9.830441 6.341888 7.001173 6.028191 2.503480 3.058186 4.235856 2.979709 4.004463 1.764263 1.760874 0.000000 7.279358 3.889711 4.267901 6.381076 5.571060 4.616689 3.479663 2.161617 4.715077 4.458013 2.698394 1.090940 5.130063 4.987744 4.892159 6.250451 7.774041 5.464483 8.224839 4.449489 5.918962 3.960600 3.748365 2.503234 5.599745 4.963635 4.887751 3.691296 2.434699 3.095226 0.000000 5.527044 2.589790 2.908507 4.740394 4.711569 3.961956 2.839198 2.189980 4.232770 2.941297 3.467417 1.090421 3.416397 3.366957 3.655117 4.512101 6.162553 3.992812 6.657307 3.035847 4.714476 3.038012 3.215272 2.481576 4.888257 4.828691 4.421491 4.333159 3.690985 3.823794 1.752929 0.000000 6.558462 3.168153 4.040408 5.382146 4.370753 3.722843 2.779813 2.175885 4.228025 3.378379 2.799392 1.093080 4.355419 4.651014 3.381215 5.416202 6.758323 4.443407 7.452693 3.792075 4.666852 3.373451 2.577647 3.062918 4.888831 4.495508 4.760323 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1.090677 4.484586 2.804599 4.304206 5.540757 5.245782 4.816827 6.954133 9.054956 7.438346 10.038041 7.203680 7.890698 7.428951 2.457368 3.150353 1.765688 0.000000 6.785445 2.797975 2.808518 7.122619 8.198957 7.882309 2.174747 2.818050 1.092188 4.095088 3.451485 4.202589 4.768054 4.078132 4.950347 6.213820 8.534736 7.082092 9.344503 6.720543 7.829545 7.159499 3.062282 2.542494 1.774435 1.770689 0.000000 8.688951 4.214410 4.787793 8.248595 7.918293 7.382387 2.818776 2.196286 2.800777 5.296277 1.091982 3.485674 6.361535 6.037808 5.582727 7.779797 9.720282 7.685897 10.533151 7.133727 8.042882 6.972385 3.101769 2.491574 3.808119 2.226530 3.054097 0.000000 8.852940 4.632457 5.167317 8.091284 7.205592 6.439284 3.484998 2.168382 4.096712 5.537245 1.093458 2.717373 6.516166 6.266868 5.794089 7.831916 9.545055 7.277377 10.196658 6.510264 7.565714 6.058362 3.712870 2.511412 5.129593 3.811469 4.283688 1.763852 0.000000 8.351661 4.087474 5.024351 7.480319 6.538568 6.070152 2.775088 2.176959 3.462385 4.789524 1.095736 2.805117 6.014464 6.070053 4.674852 7.291226 8.901430 6.728950 9.779745 6.278238 6.825421 5.921003 2.503416 3.067295 4.290256 3.064803 4.085532 1.771175 1.768554 0.000000 7.275734 3.895987 4.308684 6.263444 5.316978 4.355025 3.496383 2.170516 4.740510 4.422513 2.716062 1.093420 5.104182 5.006220 4.826224 6.195436 7.654022 5.296644 8.097873 4.306943 5.697848 3.758086 3.776652 2.516575 5.619755 4.993518 4.898881 3.714783 2.455518 3.099036 0.000000 5.515797 2.569169 2.898677 4.653433 4.586755 3.851139 2.839010 2.190213 4.224204 2.899807 3.481324 1.091419 3.375302 3.344674 3.615155 4.459135 6.082921 3.882781 6.559897 2.956767 4.583131 2.953272 3.240951 2.479222 4.875306 4.829951 4.380858 4.344508 3.709342 3.827527 1.764119 0.000000 6.485266 3.137834 4.041581 5.242483 4.150398 3.546120 2.785587 2.180273 4.252973 3.296156 2.817474 1.095012 4.279846 4.619441 3.272701 5.310754 6.629168 4.277827 7.347401 3.688646 4.449053 3.264397 2.604538 3.068199 4.901758 4.541648 4.766736 3.838855 3.118372 2.661429 1.769307 1.767716 0.000000 3.003248 3.164613 2.094357 4.124255 6.777618 6.564534 4.495225 4.978702 5.004762 3.284603 6.490109 4.972169 2.242392 1.079882 4.733366 2.921618 5.218140 4.633091 5.501356 4.311323 5.954038 5.446669 5.217557 4.657720 5.013899 6.074714 4.711274 6.834840 7.026777 7.003687 5.698793 4.078805 5.531987 0.000000 3.977725 3.370606 4.371038 2.814555 3.811733 4.492118 4.123589 5.094534 5.153449 2.126771 6.069518 4.730351 2.790395 4.089469 1.088866 2.995891 3.858816 2.866897 5.214945 3.759064 2.935770 4.444601 3.616491 5.812738 4.878321 5.810860 5.881753 6.669479 6.854878 5.727013 5.732140 4.426392 4.180262 5.019082 0.000000 5.096480 2.950902 4.148675 3.682627 3.243567 3.528673 3.238294 3.818503 4.565700 2.143681 4.629011 3.266272 3.255363 4.263508 1.093486 3.924796 4.940456 3.042896 6.051648 3.368416 2.967803 3.555846 2.605795 4.699516 4.653070 5.052994 5.333685 5.384864 5.307091 4.209219 4.199793 3.238551 2.518775 5.286176 1.770369 0.000000 5.128959 2.748360 4.022962 4.367042 4.870894 5.283526 2.930159 4.117368 3.765909 2.139856 4.838019 4.212180 3.384759 4.277279 1.091817 4.195520 5.556453 4.259308 6.848188 4.756881 4.340958 5.210775 2.189220 4.935461 3.487641 4.248340 4.671379 5.274886 5.763985 4.424956 5.260437 4.255177 3.681840 5.329856 1.764307 1.768615 0.000000 3.719437 6.311724 6.718399 2.093045 3.847116 4.774126 7.447835 8.048321 8.596191 5.003159 9.235617 7.171166 4.492881 5.753726 4.735946 3.294729 1.089662 2.624646 2.164587 3.877494 2.654072 4.762470 7.193578 8.547482 8.375628 9.404505 9.071827 10.004185 9.773957 9.016099 7.904084 6.459462 6.742235 6.136531 3.859391 4.904562 5.619276 0.000000 2.415004 6.030715 6.199580 2.084831 5.220763 5.979667 7.339526 8.130886 8.264650 4.802456 9.443859 7.502683 3.969956 5.076763 4.889859 2.558150 1.088287 3.340820 2.170350 4.456368 3.916779 5.651465 7.247258 8.482060 7.905497 9.179912 8.624155 10.076975 10.078067 9.355223 8.336080 6.696475 7.258195 5.281654 4.033903 5.395454 5.678893 1.756451 0.000000 4.023136 6.763301 6.783872 2.769218 4.363119 4.670640 7.986971 8.215119 9.220334 5.710220 9.528225 7.138148 4.857699 5.705808 5.954969 3.714821 2.170335 2.922253 1.093337 3.351322 3.546175 4.225061 8.009983 8.477814 9.217423 10.103127 9.455445 10.366180 9.852392 9.534112 7.630704 6.226225 6.985052 5.765492 5.418675 5.954488 7.005121 2.516933 3.078149 0.000000 4.074117 7.704018 7.698495 3.434540 5.636632 6.203183 9.017508 9.477009 10.112475 6.561585 10.821970 8.550548 5.606131 6.501402 6.744605 4.207179 2.154112 4.123708 1.093212 4.871688 4.624332 5.863308 9.005663 9.741694 9.933160 11.038493 10.365853 11.585686 11.258785 10.795428 9.157279 7.639165 8.366153 6.472331 6.002615 6.953769 7.695981 2.491725 2.504983 1.771398 0.000000 2.853072 6.511833 6.277586 2.770417 5.629652 5.916226 7.898090 8.310041 8.921936 5.545344 9.745532 7.487009 4.384936 5.026768 6.090246 3.082708 2.169412 3.593613 1.092107 4.022535 4.584212 5.224494 8.071408 8.424412 8.800576 9.905508 9.035475 10.450681 10.170341 9.871657 8.094023 6.486606 7.501329 4.846092 5.555000 6.379834 7.064535 3.073453 2.520207 1.774867 1.773726 0.000000 3.805909 3.925679 3.853140 2.748359 3.837169 3.372720 4.993417 4.902286 6.285933 3.376118 6.273985 3.848996 2.795887 3.188244 4.137572 2.882836 3.877137 2.161183 3.926366 1.081364 3.375097 2.156538 5.274508 5.038123 6.576695 7.129033 6.392404 7.096049 6.524443 6.495111 4.318356 2.826610 4.031256 3.499835 4.297494 3.998100 5.165287 4.428763 4.644534 3.529891 5.004562 3.809902 0.000000 4.852592 5.629834 6.413684 2.693913 2.043232 3.261599 6.412044 6.890575 7.704414 4.361554 7.829186 5.928449 4.484333 5.830720 3.583054 3.918879 2.926183 2.169911 3.993994 3.366326 1.082923 3.726412 5.921073 7.607563 7.616239 8.324699 8.354534 8.671583 8.334240 7.420692 6.626161 5.493290 5.237165 6.525796 2.869254 3.350813 4.419953 2.233928 3.625734 3.858135 4.549181 4.813406 4.302275 0.000000 6.186180 5.034223 5.316137 4.608854 3.256696 2.047729 5.496707 4.836047 6.968599 4.705331 5.774814 3.341051 4.785785 5.173867 4.972260 5.112721 5.630272 3.364771 5.685196 2.156238 3.727279 1.083265 5.579726 5.164985 7.523012 7.525245 7.188691 6.796084 5.685279 5.857734 3.267471 2.813148 3.306289 5.660408 5.340451 4.276057 5.894135 5.773665 6.574053 4.934482 6.644588 5.868474 2.495104 4.806690 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:2.2361,-2.8126,-.1845;-1.8847,-1.0697,.1291;-1.8254,-1.8598,-.9781;2.4627,-.6034,.3182;1.9026,2.9963,.8794;1.2491,3.3705,-.2284;-3.1617,-.4342,.5048;-3.5735,.6091,-.5618;-4.22,-1.5029,.7759;-.6648,-.8519,.6801;-4.7829,1.421,-.0806;-2.4084,1.5434,-.912;.2431,-1.5582,-.1143;-.5441,-2.171,-1.113;-.4567,-.0482,1.9181;1.7019,-1.7081,-.0062;3.9144,-.7951,.5621;2.0226,.7244,.0874;4.731,-.7048,-.7226;1.3694,1.1177,-1.0666;2.2691,1.7296,1.0374;.9925,2.4565,-1.1628;-2.9551,.1021,1.4322;-3.8603,.0575,-1.4644;-3.8422,-2.2411,1.4873;-5.1141,-1.0493,1.2053;-4.5026,-2.0185,-.1445;-5.6629,.797,.0885;-5.0499,2.1751,-.8261;-4.5505,1.9427,.8545;-2.7332,2.3014,-1.63;-1.5709,1.0028,-1.3565;-2.0397,2.0608,-.0202;-.2114,-2.8005,-1.925;.5298,-.2489,2.3331;-.5334,1.0228,1.7113;-1.1999,-.3004,2.6772;4.2355,-.037,1.2759;4.0363,-1.7659,1.0386;4.6104,.2745,-1.1934;5.7908,-.8463,-.4946;4.4237,-1.4739,-1.4344;1.1484,.4238,-1.8661;2.7729,1.5028,1.9688;.4672,2.8179,-2.0385; 0.4529818 0.2170223 0.1682393 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. 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= 1.41D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 5.98D-07 NBFU= 621 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 -5.90257505e-01 4.38646345e-01 7.91813637e-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 0.008242136 -0.017283083 -0.009632333 -0.006932818 0.003487627 0.009694515 -0.010833067 -0.000682456 -0.015804015 0.000463138 -0.001127529 0.001705608 0.005677016 -0.000042980 0.016794930 -0.005024338 0.016885103 -0.001294132 -0.004371925 0.001469626 0.004887925 -0.000951259 0.001793224 -0.001643096 -0.004179087 -0.003018769 0.000565795 0.004340066 0.000513729 0.008682303 -0.004376453 0.002040333 0.000743290 0.003973627 0.002812228 -0.000923142 0.004388350 -0.002591407 -0.001478626 0.011074256 -0.005467253 -0.008989195 0.000236860 -0.000060524 0.004345060 -0.009336658 0.010132073 0.004396585 0.006461301 -0.004532067 0.004776867 -0.000298882 0.003889149 0.001430110 0.003273356 0.001152381 -0.002567621 -0.001300076 0.000906714 -0.005887539 0.003135258 -0.009320238 0.003126363 -0.003597140 0.000098785 -0.010905852 0.000291717 0.000239824 -0.000498396 0.000198475 -0.000926213 -0.000475744 0.001495939 -0.001536899 0.000508564 -0.001260014 0.000989898 0.000889043 0.000462122 0.000163983 -0.001767003 -0.001146623 -0.001125307 -0.000190625 0.000182110 0.001808400 -0.000947232 0.000788002 0.000028128 0.002107524 -0.000799740 0.001657858 -0.000722093 0.001003987 -0.001601261 0.000012324 0.000346541 -0.000496836 0.001568994 0.000563718 -0.000161210 -0.000074812 0.001801072 -0.000462739 -0.000460692 0.000172869 0.001697561 -0.000485256 -0.001686244 -0.000513362 -0.000043000 -0.000067724 0.000793757 0.000726143 -0.001490715 -0.000905373 -0.001223046 -0.000832353 0.001812239 0.000335366 0.001918078 -0.000983834 0.000760551 -0.001325702 -0.000781121 -0.001539948 -0.000145624 -0.000887663 0.000141369 0.000062243 -0.000634230 -0.000096838 -0.000595794 0.000769734 -0.000548992 0.017283083 0.004544157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.842186345617 -972.842187583267 -0.000001237650 -972.842187584235 -0.000000000968 -972.842187598670 -0.000000014435 -972.842187599907 -0.000000001237 -972.842187599940 -0.000000000034 -972.842187599844 0.000000000096 -972.842187599900 -0.000000000055 -972.842187599990 -0.000000000090 -972.842187600 9 9.685681266942e+02 -6.084886986385e+03 2.231513275947e+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) PT54900.500S 2024-08-21T22:49:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.441728 0.702698 -0.444236 0.309530 -0.059721 -0.089409 -0.341402 0.346047 -0.579164 0.269369 -0.642465 -0.629512 0.248520 -0.246435 -0.806234 -0.049077 -0.178970 -0.236790 -0.436281 0.659559 -0.494706 -0.893531 0.173406 0.165918 0.159836 0.164359 0.180006 0.151746 0.153158 0.155473 0.156060 0.161879 0.161872 0.164633 0.200445 0.219459 0.204350 0.188226 0.182974 0.159887 0.165797 0.158364 0.209653 0.191806 0.204633 -0.00000 -19.10988 -14.38996 -14.36716 -14.35803 -14.35464 -14.33538 -10.29726 -10.24894 -10.22630 -10.22274 -10.22073 -10.21342 -10.20724 -10.20371 -10.19781 -10.17897 -10.17236 -10.17209 -10.15752 -10.15599 -10.15095 -10.14871 -1.06048 -1.05370 -1.02875 -0.96350 -0.86160 -0.83887 -0.82423 -0.82166 -0.78988 -0.76097 -0.73415 -0.71579 -0.68734 -0.67877 -0.67043 -0.65554 -0.64298 -0.61452 -0.58945 -0.58201 -0.54236 -0.53360 -0.52875 -0.50992 -0.50377 -0.48824 -0.47886 -0.46434 -0.45037 -0.44715 -0.44404 -0.44201 -0.43775 -0.43101 -0.42530 -0.42152 -0.41527 -0.41199 -0.39879 -0.39200 -0.38682 -0.38217 -0.37742 -0.37486 -0.37392 -0.35956 -0.35172 -0.33793 -0.33482 -0.32762 -0.32535 -0.32367 -0.30536 -0.30237 -0.29000 -0.26614 -0.25902 -0.25651 -0.24629 -0.06751 -0.04356 -0.02260 0.00174 0.00542 0.01502 0.01703 0.01921 0.02920 0.03110 0.03385 0.04176 0.04267 0.04557 0.05158 0.05471 0.06073 0.06376 0.06721 0.06952 0.07141 0.07570 0.07867 0.07955 0.08200 0.08899 0.09301 0.09581 0.09691 0.10105 0.10371 0.10758 0.10936 0.11181 0.11538 0.12045 0.12615 0.12848 0.12931 0.13501 0.13666 0.13882 0.14258 0.14534 0.15009 0.15553 0.16028 0.16248 0.16272 0.16782 0.16952 0.17025 0.17297 0.17535 0.17990 0.18178 0.18450 0.18688 0.19066 0.19308 0.19552 0.19722 0.20003 0.20110 0.20588 0.20689 0.20854 0.21176 0.21715 0.21915 0.22070 0.22728 0.22836 0.23119 0.23292 0.23497 0.24017 0.24089 0.24335 0.24428 0.24890 0.25142 0.25277 0.25492 0.26097 0.26391 0.26548 0.26784 0.26935 0.27329 0.27706 0.28280 0.28407 0.28545 0.28599 0.28899 0.29415 0.29584 0.29989 0.30167 0.30376 0.30741 0.30988 0.31333 0.31658 0.32134 0.32327 0.32490 0.32882 0.33346 0.33390 0.33941 0.34591 0.34640 0.35136 0.35368 0.36104 0.36541 0.37126 0.37895 0.38229 0.38484 0.38837 0.39317 0.39468 0.40095 0.40665 0.42107 0.42748 0.42943 0.43311 0.44278 0.44932 0.45176 0.45647 0.46619 0.46738 0.47302 0.48085 0.48997 0.49990 0.50657 0.51436 0.52349 0.52884 0.53286 0.53904 0.55308 0.55880 0.56163 0.56317 0.57384 0.57646 0.57898 0.59263 0.59570 0.60178 0.60937 0.61603 0.62017 0.62796 0.63081 0.63566 0.64637 0.64771 0.65577 0.65802 0.66714 0.67149 0.67553 0.67834 0.68569 0.69121 0.69311 0.70068 0.70185 0.70770 0.71306 0.71742 0.72227 0.72462 0.73064 0.73362 0.73838 0.74356 0.74651 0.75053 0.75873 0.76075 0.76383 0.76577 0.76986 0.78280 0.78469 0.79174 0.79717 0.80509 0.81124 0.81717 0.82087 0.82551 0.83355 0.83875 0.84802 0.85319 0.86724 0.87633 0.87973 0.89199 0.90120 0.90962 0.91456 0.91939 0.92349 0.93688 0.94245 0.94980 0.95570 0.96119 0.96897 0.97500 0.98640 0.99210 1.00189 1.00711 1.01055 1.01501 1.02806 1.03859 1.04684 1.06602 1.07739 1.08525 1.09551 1.10505 1.11548 1.12280 1.13569 1.14287 1.14675 1.14978 1.15614 1.17590 1.18678 1.20557 1.21125 1.21712 1.22905 1.23571 1.23917 1.24620 1.27175 1.27730 1.28981 1.29476 1.30591 1.31918 1.33026 1.33337 1.34058 1.36361 1.37368 1.37494 1.39728 1.40572 1.41713 1.43591 1.44332 1.45782 1.46743 1.47603 1.48987 1.49681 1.50649 1.51150 1.51566 1.53037 1.53657 1.54518 1.55280 1.55554 1.55746 1.56368 1.57219 1.57953 1.58877 1.59110 1.59701 1.60120 1.60358 1.61512 1.61673 1.61977 1.62786 1.63394 1.63995 1.64886 1.65558 1.65993 1.67231 1.67580 1.68310 1.68809 1.69196 1.69554 1.70663 1.71437 1.72581 1.73015 1.73451 1.73997 1.75298 1.75495 1.76747 1.77070 1.78085 1.78749 1.79609 1.80175 1.80542 1.82162 1.82597 1.82647 1.83325 1.83958 1.84927 1.85510 1.86481 1.87509 1.89787 1.90576 1.91031 1.92444 1.94092 1.96257 1.97148 1.97296 1.99431 2.00465 2.01378 2.02091 2.02517 2.03410 2.04408 2.05040 2.05843 2.07397 2.07690 2.08347 2.09373 2.10275 2.10757 2.11497 2.13584 2.14828 2.15285 2.16028 2.17697 2.18429 2.20430 2.21202 2.21694 2.22404 2.24268 2.25179 2.28523 2.29065 2.29487 2.30532 2.32286 2.33121 2.34664 2.35332 2.36980 2.38460 2.40057 2.40804 2.41945 2.42710 2.45063 2.46062 2.47850 2.48153 2.48885 2.49169 2.49845 2.50353 2.51088 2.51603 2.52487 2.52683 2.54859 2.55125 2.55425 2.56196 2.56891 2.57740 2.58601 2.59474 2.61167 2.61427 2.61591 2.62898 2.63475 2.65229 2.66148 2.67909 2.68223 2.69302 2.69938 2.70589 2.71423 2.72080 2.72509 2.72750 2.73566 2.74828 2.74944 2.75547 2.76164 2.76949 2.78666 2.79933 2.80302 2.81647 2.82031 2.83867 2.84005 2.85365 2.86994 2.87719 2.88833 2.90006 2.90812 2.91397 2.92512 2.93080 2.94150 2.94523 2.95181 2.95707 2.96759 2.97812 2.99045 3.00381 3.01071 3.01699 3.04349 3.04992 3.08393 3.08584 3.12685 3.13751 3.14909 3.16182 3.17347 3.19814 3.26465 3.28047 3.29661 3.30540 3.33450 3.36156 3.37303 3.39331 3.44245 3.47584 3.50229 3.53719 3.54694 3.57641 3.62373 3.62875 3.68529 3.72720 3.75021 3.77263 3.79876 3.80225 3.81907 3.82412 3.82985 3.83224 3.83680 3.84849 3.85603 3.85994 3.86395 3.87822 3.88934 3.94956 3.95651 3.96486 3.99942 4.01655 4.03271 4.04634 4.06700 4.13180 4.14469 4.24017 4.27055 4.27298 4.29548 4.31236 4.36197 4.39172 4.58424 4.61739 4.65996 4.88312 5.01926 5.07524 5.11558 5.24239 5.45483 5.54879 5.77263 23.73871 23.77286 23.84232 23.86624 23.88234 23.91336 23.96922 23.98257 23.98693 24.00008 24.00984 24.01093 24.02141 24.04796 24.11758 24.12574 35.54620 35.55873 35.58366 35.60388 35.61156 50.02733 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 -0.450249 0.679567 -0.448210 0.317220 -0.055696 -0.070193 -0.343610 0.374571 -0.576617 0.250678 -0.637893 -0.640721 0.252782 -0.270086 -0.778341 -0.043718 -0.180610 -0.270899 -0.427007 0.704333 -0.490579 -0.956484 0.174703 0.162927 0.160724 0.164912 0.180897 0.151578 0.154405 0.156626 0.157589 0.163231 0.164580 0.169526 0.198630 0.219949 0.205263 0.187498 0.184260 0.158622 0.165751 0.159759 0.210582 0.198170 0.211581 -0.00000 -5.43150012e-01 5.66868178e-01 6.69346650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3805 1.4408 1.7013 2.6223 -119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298 22.5967 -40.1971 17.6004 -3.8479 -4.1824 -9.1298 26.7343 -58.5533 3.7679 -69.4915 14.6519 34.8202 8.9558 -1.6770 -17.9872 -0.3446 -5616.5594 -3212.9529 -755.9633 -27.6326 27.3107 -96.6108 -81.8578 -8.6927 -20.4787 -1621.4187 -1114.9470 -540.5458 -53.4826 -30.7714 -25.2214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.8421876 1.724E-9 7.019E-6 16.7898636,-18.7324101,1.9425464,-4.2808344,-5.1535895,-19.3407148 C01 [X(C16H23N5O1)] -0.5660121 0.3452782 0.7904364 -0.000001789 0.000001010 -0.000000766 0.000003296 0.000016132 0.000037544 0.000017174 0.000000447 -0.000013724 -0.000013124 0.000018456 -0.000010985 -0.000006005 0.000003422 -0.000011427 0.000006350 -0.000009847 0.000006404 0.000005862 0.000000962 -0.000008344 0.000001367 -0.000004840 0.000002701 0.000001692 0.000005903 0.000000925 -0.000026872 0.000000885 -0.000013634 0.000001899 -0.000001511 0.000000493 -0.000005981 -0.000004490 0.000000677 0.000014917 -0.000004136 -0.000001109 -0.000011458 -0.000014896 -0.000007988 0.000005577 0.000003046 -0.000002127 0.000005662 0.000002871 0.000004848 0.000004206 -0.000001970 0.000001501 0.000009924 -0.000027407 -0.000000129 -0.000006787 -0.000005479 0.000000328 -0.000001532 -0.000001801 -0.000000726 0.000002515 0.000014660 0.000006416 -0.000001879 0.000010397 0.000005307 -0.000005006 0.000003215 0.000001539 -0.000001368 0.000000405 0.000000723 0.000000330 -0.000000002 0.000001456 -0.000002921 0.000001275 0.000002940 -0.000001868 -0.000000032 0.000000178 -0.000002359 -0.000000223 -0.000001251 0.000000788 0.000001314 -0.000000560 -0.000000544 0.000000461 0.000001151 0.000002346 0.000001007 -0.000002422 -0.000000237 0.000001054 -0.000000506 0.000001505 0.000001787 0.000000916 0.000002425 -0.000001430 -0.000000312 -0.000001964 0.000001557 0.000000377 -0.000001259 0.000001158 0.000001011 -0.000001459 -0.000004759 0.000002655 0.000003331 -0.000001808 -0.000001304 -0.000001269 -0.000001352 0.000001909 -0.000000545 0.000001323 -0.000000320 0.000001456 0.000000576 0.000001167 0.000003051 -0.000001190 -0.000000163 0.000000920 -0.000000903 -0.000001900 -0.000001539 -0.000001950 -0.000000428 0.000001171 -0.000003298 -0.000003042 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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9752;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dimpropyridaz CONF37 water 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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9751;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; Optimization Dimpropyridaz CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.2398 1.3615 1.475 1.3562 1.3254 1.38 1.4845 1.4178 1.3395 1.3281 1.3321 1.5479 1.5283 1.091 1.5341 1.534 1.096 1.0925 1.0907 1.0922 1.3979 1.4907 1.092 1.0935 1.0957 1.0934 1.0914 1.095 1.4116 1.4705 1.0799 1.0889 1.0935 1.0918 1.5249 1.0897 1.0883 1.3832 1.4049 1.0933 1.0932 1.0921 1.3942 1.0814 1.0829 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 119.66 112.6051 127.3102 105.1392 118.319 122.7091 116.8207 119.9687 118.8403 110.1962 110.0882 105.326 114.163 107.7457 108.9093 110.5078 111.453 107.3292 110.3663 108.5729 108.4983 110.3927 110.2842 111.0825 107.949 108.6228 108.4221 105.796 123.3367 130.8242 112.4221 110.0992 110.6425 107.6256 108.1135 107.774 110.2747 111.9696 110.9539 107.6924 107.8957 107.898 105.0245 130.8451 124.1251 111.4145 120.7468 127.8211 110.0963 111.1742 110.9678 108.4305 108.0086 108.0595 120.6259 120.5091 118.8568 112.1881 107.8154 107.2561 110.6621 111.2064 107.5049 123.2756 120.3709 116.336 110.8999 109.6222 110.9003 108.218 108.6093 108.5159 117.2729 122.0663 120.6597 123.6094 115.497 120.8901 123.952 115.5637 120.4809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 174.3699 1.3108 -66.2475 60.5459 177.8049 105.6893 -127.5173 -10.2583 -0.6199 -178.4621 -173.033 9.1248 -1.4805 179.9346 -5.1898 173.7757 157.5961 -23.4383 87.5717 -150.3325 -34.8236 -76.2259 45.8698 161.3787 -41.6836 139.8922 121.343 -57.0812 -0.7519 0.6465 -178.6733 -0.3105 -179.6409 -171.537 -48.4295 70.2375 63.981 -172.9114 -54.2445 -57.1174 65.9902 -175.3429 51.8066 171.01 -68.7539 176.3461 -64.4505 55.7857 -63.2027 56.0007 176.2368 -61.6573 178.3563 59.3298 174.606 54.6197 -64.4069 55.8054 -64.181 176.7924 -177.2857 62.822 -57.7977 -54.0974 -173.9897 65.3906 64.7488 -55.1435 -175.7632 -0.2896 -179.4543 177.328 -1.8367 163.2671 -76.551 43.745 -13.9888 106.1932 -133.5108 1.1363 179.5966 -179.627 -1.1667 137.3903 -41.5765 -41.6352 139.3981 60.2684 179.7027 -60.4931 -60.1917 59.2426 179.0467 -179.6069 -60.1726 59.6316 -179.9566 0.4243 -1.4736 178.9073 179.045 -1.6705 0.515 179.7995 1.4563 -179.2447 -178.9189 0.3802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00229 0.00246 0.00271 0.00300 0.00367 0.00377 0.00555 0.00684 0.00879 0.00987 0.01129 0.01585 0.01755 0.01889 0.02274 0.02418 0.02600 0.02846 0.03487 0.03528 0.03621 0.03743 0.03841 0.03972 0.04194 0.04248 0.04375 0.04394 0.04413 0.04445 0.04477 0.04503 0.04537 0.04658 0.04764 0.04955 0.04971 0.05316 0.05543 0.05597 0.05680 0.05807 0.07894 0.08160 0.10883 0.11316 0.11811 0.12081 0.12125 0.12203 0.12212 0.12243 0.12693 0.12793 0.13140 0.13507 0.13582 0.13884 0.14328 0.14643 0.14683 0.14781 0.14949 0.16153 0.16278 0.17457 0.18310 0.18633 0.18807 0.19233 0.19462 0.20129 0.20723 0.22102 0.22465 0.23248 0.23689 0.23921 0.25204 0.27022 0.27398 0.27564 0.27845 0.28638 0.29548 0.29641 0.30487 0.31176 0.31507 0.32201 0.32826 0.32979 0.33043 0.33287 0.33360 0.33430 0.33500 0.33521 0.33554 0.33666 0.33914 0.34075 0.34159 0.34220 0.34301 0.34405 0.34614 0.34789 0.34837 0.35163 0.35903 0.36096 0.36389 0.36653 0.37268 0.37692 0.41504 0.42390 0.43804 0.43982 0.44286 0.46812 0.48964 0.49836 0.53654 0.55402 0.70946 0.86928 Angle between quadratic step and forces= 78.66 degrees. 1 2 0.00057197 0.00000017 0.00000011 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 2.34280 2.57290 2.78736 2.56276 2.50466 2.60774 2.80526 2.67918 2.53127 2.50975 2.51724 2.92503 2.88811 2.06175 2.89895 2.89883 2.07112 2.06460 2.06108 2.06394 2.64160 2.81696 2.06355 2.06634 2.07064 2.06626 2.06248 2.06927 2.66758 2.77882 2.04068 2.05766 2.06639 2.06324 2.88171 2.05916 2.05657 2.61384 2.65483 2.06611 2.06587 2.06378 2.63461 2.04348 2.04643 2.04707 2.08846 1.96533 2.22198 1.83502 2.06506 2.14168 2.03891 2.09385 2.07416 1.92329 1.92140 1.83829 1.99252 1.88052 1.90083 1.92873 1.94522 1.87325 1.92626 1.89496 1.89365 1.92672 1.92482 1.93876 1.88407 1.89583 1.89232 1.84649 2.15263 2.28331 1.96214 1.92159 1.93108 1.87842 1.88694 1.88101 1.92466 1.95424 1.93651 1.87959 1.88313 1.88318 1.83302 2.28368 2.16639 1.94455 2.10743 2.23090 1.92154 1.94036 1.93675 1.89247 1.88511 1.88599 2.10532 2.10328 2.07444 1.95805 1.88173 1.87197 1.93142 1.94092 1.87631 2.15156 2.10087 2.03045 1.93557 1.91327 1.93557 1.88876 1.89559 1.89396 2.04680 2.13046 2.10591 2.15739 2.01580 2.10993 2.16337 2.01697 2.10279 3.04333 0.02288 -1.15624 1.05673 3.10328 1.84463 -2.22560 -0.17904 -0.01082 -3.11475 -3.01999 0.15926 -0.02584 3.14045 -0.09058 3.03296 2.75057 -0.40908 1.52842 -2.62380 -0.60779 -1.33039 0.80058 2.81659 -0.72752 2.44158 2.11783 -0.99626 -0.01312 0.01128 -3.11844 -0.00542 -3.13533 -2.99389 -0.84525 1.22587 1.11668 -3.01787 -0.94674 -0.99689 1.15175 -3.06031 0.90419 2.98469 -1.19998 3.07782 -1.12487 0.97364 -1.10310 0.97740 3.07591 -1.07612 3.11291 1.03550 3.04745 0.95329 -1.12411 0.97399 -1.12017 3.08561 -3.09422 1.09645 -1.00876 -0.94418 -3.03669 1.14128 1.13008 -0.96244 -3.06765 -0.00505 -3.13207 3.09496 -0.03206 2.84955 -1.33607 0.76349 -0.24415 1.85342 -2.33020 0.01983 3.13455 -3.13508 -0.02036 2.39791 -0.72565 -0.72667 2.43296 1.05188 3.13640 -1.05580 -1.05054 1.03398 3.12496 -3.13473 -1.05021 1.04077 -3.14083 0.00740 -0.02572 3.12252 3.12492 -0.02916 0.00899 3.13809 0.02542 -3.12841 -3.12272 0.00664 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 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-0.00037 -0.00035 -0.00035 -0.00038 -0.00036 -0.00036 -0.00009 -0.00024 -0.00016 -0.00032 0.00058 0.00064 0.00065 0.00067 0.00072 0.00074 0.00009 -0.00004 0.00023 0.00010 0.00015 0.00011 -0.00003 -0.00007 -0.00041 -0.00046 -0.00043 -0.00040 -0.00045 -0.00042 -0.00038 -0.00043 -0.00040 -0.00006 -0.00008 0.00000 -0.00002 0.00009 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00007 -0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 -0.00001 -0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00004 0.00004 0.00002 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00005 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00000 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00006 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00046 -0.00001 0.00003 0.00009 0.00005 0.00056 0.00062 0.00058 0.00006 0.00013 -0.00044 -0.00037 -0.00005 0.00007 -0.00020 -0.00017 0.00007 0.00011 0.00001 -0.00003 -0.00003 -0.00025 -0.00029 -0.00029 -0.00007 -0.00013 0.00020 0.00013 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00060 -0.00059 -0.00059 -0.00066 -0.00064 -0.00064 -0.00059 -0.00057 -0.00057 -0.00041 -0.00044 -0.00041 -0.00035 -0.00039 -0.00035 -0.00041 -0.00045 -0.00042 -0.00057 -0.00054 -0.00055 -0.00055 -0.00052 -0.00053 -0.00056 -0.00053 -0.00054 -0.00038 -0.00036 -0.00036 -0.00037 -0.00035 -0.00035 -0.00038 -0.00036 -0.00036 -0.00009 -0.00024 -0.00016 -0.00032 0.00058 0.00064 0.00065 0.00067 0.00072 0.00074 0.00009 -0.00004 0.00023 0.00010 0.00015 0.00011 -0.00003 -0.00007 -0.00041 -0.00046 -0.00043 -0.00040 -0.00045 -0.00042 -0.00038 -0.00043 -0.00040 -0.00006 -0.00008 0.00000 -0.00002 0.00009 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 2.34280 2.57297 2.78735 2.56269 2.50465 2.60773 2.80528 2.67912 2.53124 2.50974 2.51723 2.92497 2.88812 2.06175 2.89896 2.89881 2.07112 2.06460 2.06109 2.06394 2.64163 2.81697 2.06355 2.06634 2.07064 2.06627 2.06248 2.06928 2.66760 2.77881 2.04069 2.05765 2.06639 2.06326 2.88169 2.05916 2.05657 2.61386 2.65485 2.06612 2.06588 2.06378 2.63462 2.04349 2.04643 2.04707 2.08849 1.96531 2.22203 1.83503 2.06505 2.14172 2.03895 2.09387 2.07415 1.92331 1.92142 1.83831 1.99254 1.88049 1.90077 1.92874 1.94519 1.87326 1.92628 1.89493 1.89366 1.92669 1.92483 1.93879 1.88405 1.89582 1.89233 1.84653 2.15261 2.28330 1.96212 1.92158 1.93111 1.87841 1.88694 1.88101 1.92468 1.95424 1.93652 1.87956 1.88313 1.88317 1.83300 2.28370 2.16640 1.94455 2.10745 2.23088 1.92156 1.94039 1.93671 1.89249 1.88506 1.88601 2.10531 2.10328 2.07445 1.95805 1.88175 1.87198 1.93138 1.94095 1.87631 2.15154 2.10093 2.03041 1.93554 1.91326 1.93563 1.88874 1.89559 1.89396 2.04682 2.13045 2.10590 2.15740 2.01581 2.10991 2.16336 2.01700 2.10276 3.04378 0.02287 -1.15620 1.05681 3.10333 1.84519 -2.22498 -0.17846 -0.01076 -3.11462 -3.02044 0.15889 -0.02589 3.14052 -0.09078 3.03279 2.75064 -0.40897 1.52842 -2.62383 -0.60782 -1.33064 0.80029 2.81630 -0.72758 2.44145 2.11803 -0.99612 -0.01311 0.01125 -3.11841 -0.00541 -3.13531 -2.99449 -0.84584 1.22529 1.11602 -3.01852 -0.94739 -0.99747 1.15118 -3.06088 0.90379 2.98425 -1.20039 3.07747 -1.12526 0.97329 -1.10351 0.97695 3.07550 -1.07669 3.11237 1.03495 3.04690 0.95277 -1.12464 0.97343 -1.12070 3.08507 -3.09460 1.09609 -1.00912 -0.94455 -3.03704 1.14093 1.12970 -0.96280 -3.06801 -0.00514 -3.13231 3.09479 -0.03237 2.85013 -1.33543 0.76415 -0.24348 1.85415 -2.32946 0.01992 3.13451 -3.13485 -0.02026 2.39806 -0.72553 -0.72670 2.43289 1.05148 3.13595 -1.05623 -1.05094 1.03353 3.12453 -3.13511 -1.05064 1.04036 -3.14090 0.00732 -0.02572 3.12251 3.12501 -0.02913 0.00901 3.13805 0.02540 -3.12843 -3.12273 0.00663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002961 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.219947e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1912.0104337668 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 -0.0558127964 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.485170 0.000000 4.246532 1.361519 0.000000 2.276920 4.376373 4.652540 0.000000 5.914904 5.607000 6.397611 3.686012 0.000000 6.261543 5.446459 6.113156 4.190931 1.339492 0.000000 5.938642 1.475009 2.452949 5.629990 6.128265 5.871018 0.000000 6.752929 2.479503 3.053648 6.219381 6.145241 5.567302 1.547857 0.000000 6.657248 2.461702 2.989736 6.758488 7.598702 7.393981 1.528324 2.582304 0.000000 3.606457 1.356155 2.261050 3.158112 4.630345 4.724159 2.537665 3.483964 3.615632 0.000000 8.197569 3.827159 4.507348 7.533634 6.935318 6.340938 2.532380 1.534060 3.098391 4.764860 0.000000 6.408993 2.861190 3.453403 5.463495 4.889240 4.145260 2.546724 1.533992 3.925741 3.363448 2.518814 0.000000 2.355920 2.196654 2.261774 2.454647 4.948245 5.031694 3.638544 4.411837 4.551359 1.397873 5.842730 4.157762 0.000000 3.000533 2.133782 1.325410 3.680550 6.054518 5.891269 3.533485 4.148544 4.186530 2.229303 5.651201 4.160895 1.411622 0.000000 4.394766 2.506635 3.680142 3.375041 3.989269 4.382372 3.076278 4.036969 4.193268 1.490673 4.986926 3.788428 2.626908 3.701632 0.000000 1.239758 3.645476 3.661881 1.379957 4.791230 5.103630 5.053541 5.788667 5.976877 2.608660 7.200665 5.318612 1.470486 2.546375 3.334338 0.000000 2.728413 5.821682 6.037420 1.484478 4.303809 5.008105 7.085487 7.700917 8.167947 4.581029 8.998154 6.900673 3.810287 4.957540 4.637150 2.459980 0.000000 3.553837 4.299716 4.756100 1.417761 2.408961 2.774900 5.328574 5.634902 6.663778 3.171484 6.843145 4.615600 2.901373 4.051262 3.177352 2.455352 2.472437 0.000000 3.310104 6.680263 6.662229 2.497775 4.925925 5.382989 7.992140 8.409405 9.110639 5.577069 9.769640 7.487448 4.608678 5.488987 5.858078 3.270373 1.524933 3.167682 0.000000 4.120200 4.099139 4.367977 2.464781 2.756901 2.406770 5.040634 4.994582 6.442348 3.326862 6.238150 3.804830 3.055466 3.805113 3.688158 3.036462 3.576089 1.383185 3.839340 0.000000 4.703781 5.090704 5.806125 2.449037 1.328104 2.309848 5.870240 6.160381 7.254453 3.924284 7.146773 5.070943 4.030043 5.268175 3.371428 3.637122 3.050723 1.404873 3.883932 2.368757 0.000000 5.501500 4.730847 5.157964 3.703745 2.300003 1.332065 5.328622 4.962142 6.826871 4.133815 5.966448 3.530269 4.216512 4.876210 4.226782 4.380051 4.699503 2.371547 4.915708 1.394178 2.645558 0.000000 6.169018 2.053459 3.306751 5.575888 5.681444 5.578108 1.091029 2.148405 2.146359 2.592528 2.714584 2.805606 3.921253 4.178249 2.549618 5.199314 6.982207 5.193556 8.023081 5.096656 5.486072 5.278272 0.000000 6.858644 2.777189 2.837811 6.602599 6.880474 6.213710 2.146545 1.095989 2.753832 3.954396 2.150713 2.149688 4.612046 4.010817 4.799727 6.015126 8.079543 6.120602 8.656894 5.350839 6.828266 5.421796 3.035080 0.000000 6.329838 2.654939 3.208015 6.618144 7.797551 7.768839 2.166351 3.520594 1.092539 3.560495 4.093177 4.704753 4.440796 4.200488 4.056557 5.766398 7.944244 6.719350 8.985727 6.705497 7.301837 7.243206 2.506055 3.741176 0.000000 7.685460 3.404113 4.029929 7.641574 8.106002 7.879163 2.163587 2.871677 1.090677 4.484586 2.804599 4.304206 5.540757 5.245782 4.816827 6.954133 9.054956 7.438346 10.038041 7.203680 7.890698 7.428951 2.457368 3.150353 1.765688 0.000000 6.785445 2.797975 2.808518 7.122619 8.198957 7.882309 2.174747 2.818050 1.092188 4.095088 3.451485 4.202589 4.768054 4.078132 4.950347 6.213820 8.534736 7.082092 9.344503 6.720543 7.829545 7.159499 3.062282 2.542494 1.774435 1.770689 0.000000 8.688951 4.214410 4.787793 8.248595 7.918293 7.382387 2.818776 2.196286 2.800777 5.296277 1.091982 3.485674 6.361535 6.037808 5.582727 7.779797 9.720282 7.685897 10.533151 7.133727 8.042882 6.972385 3.101769 2.491574 3.808119 2.226530 3.054097 0.000000 8.852940 4.632457 5.167317 8.091284 7.205592 6.439284 3.484998 2.168382 4.096712 5.537245 1.093458 2.717373 6.516166 6.266868 5.794089 7.831916 9.545055 7.277377 10.196658 6.510264 7.565714 6.058362 3.712870 2.511412 5.129593 3.811469 4.283688 1.763852 0.000000 8.351661 4.087474 5.024351 7.480319 6.538568 6.070152 2.775088 2.176959 3.462385 4.789524 1.095736 2.805117 6.014464 6.070053 4.674852 7.291226 8.901430 6.728950 9.779745 6.278238 6.825421 5.921003 2.503416 3.067295 4.290256 3.064803 4.085532 1.771175 1.768554 0.000000 7.275734 3.895987 4.308684 6.263444 5.316978 4.355025 3.496383 2.170516 4.740510 4.422513 2.716062 1.093420 5.104182 5.006220 4.826224 6.195436 7.654022 5.296644 8.097873 4.306943 5.697848 3.758086 3.776652 2.516575 5.619755 4.993518 4.898881 3.714783 2.455518 3.099036 0.000000 5.515797 2.569169 2.898677 4.653433 4.586755 3.851139 2.839010 2.190213 4.224204 2.899807 3.481324 1.091419 3.375302 3.344674 3.615155 4.459135 6.082921 3.882781 6.559897 2.956767 4.583131 2.953272 3.240951 2.479222 4.875306 4.829951 4.380858 4.344508 3.709342 3.827527 1.764119 0.000000 6.485266 3.137834 4.041581 5.242483 4.150398 3.546120 2.785587 2.180273 4.252973 3.296156 2.817474 1.095012 4.279846 4.619441 3.272701 5.310754 6.629168 4.277827 7.347401 3.688646 4.449053 3.264397 2.604538 3.068199 4.901758 4.541648 4.766736 3.838855 3.118372 2.661429 1.769307 1.767716 0.000000 3.003248 3.164613 2.094357 4.124255 6.777618 6.564534 4.495225 4.978702 5.004762 3.284603 6.490109 4.972169 2.242392 1.079882 4.733366 2.921618 5.218140 4.633091 5.501356 4.311323 5.954038 5.446669 5.217557 4.657720 5.013899 6.074714 4.711274 6.834840 7.026777 7.003687 5.698793 4.078805 5.531987 0.000000 3.977725 3.370606 4.371038 2.814555 3.811733 4.492118 4.123589 5.094534 5.153449 2.126771 6.069518 4.730351 2.790395 4.089469 1.088866 2.995891 3.858816 2.866897 5.214945 3.759064 2.935770 4.444601 3.616491 5.812738 4.878321 5.810860 5.881753 6.669479 6.854878 5.727013 5.732140 4.426392 4.180262 5.019082 0.000000 5.096480 2.950902 4.148675 3.682627 3.243567 3.528673 3.238294 3.818503 4.565700 2.143681 4.629011 3.266272 3.255363 4.263508 1.093486 3.924796 4.940456 3.042896 6.051648 3.368416 2.967803 3.555846 2.605795 4.699516 4.653070 5.052994 5.333685 5.384864 5.307091 4.209219 4.199793 3.238551 2.518775 5.286176 1.770369 0.000000 5.128959 2.748360 4.022962 4.367042 4.870894 5.283526 2.930159 4.117368 3.765909 2.139856 4.838019 4.212180 3.384759 4.277279 1.091817 4.195520 5.556453 4.259308 6.848188 4.756881 4.340958 5.210775 2.189220 4.935461 3.487641 4.248340 4.671379 5.274886 5.763985 4.424956 5.260437 4.255177 3.681840 5.329856 1.764307 1.768615 0.000000 3.719437 6.311724 6.718399 2.093045 3.847116 4.774126 7.447835 8.048321 8.596191 5.003159 9.235617 7.171166 4.492881 5.753726 4.735946 3.294729 1.089662 2.624646 2.164587 3.877494 2.654072 4.762470 7.193578 8.547482 8.375628 9.404505 9.071827 10.004185 9.773957 9.016099 7.904084 6.459462 6.742235 6.136531 3.859391 4.904562 5.619276 0.000000 2.415004 6.030715 6.199580 2.084831 5.220763 5.979667 7.339526 8.130886 8.264650 4.802456 9.443859 7.502683 3.969956 5.076763 4.889859 2.558150 1.088287 3.340820 2.170350 4.456368 3.916779 5.651465 7.247258 8.482060 7.905497 9.179912 8.624155 10.076975 10.078067 9.355223 8.336080 6.696475 7.258195 5.281654 4.033903 5.395454 5.678893 1.756451 0.000000 4.023136 6.763301 6.783872 2.769218 4.363119 4.670640 7.986971 8.215119 9.220334 5.710220 9.528225 7.138148 4.857699 5.705808 5.954969 3.714821 2.170335 2.922253 1.093337 3.351322 3.546175 4.225061 8.009983 8.477814 9.217423 10.103127 9.455445 10.366180 9.852392 9.534112 7.630704 6.226225 6.985052 5.765492 5.418675 5.954488 7.005121 2.516933 3.078149 0.000000 4.074117 7.704018 7.698495 3.434540 5.636632 6.203183 9.017508 9.477009 10.112475 6.561585 10.821970 8.550548 5.606131 6.501402 6.744605 4.207179 2.154112 4.123708 1.093212 4.871688 4.624332 5.863308 9.005663 9.741694 9.933160 11.038493 10.365853 11.585686 11.258785 10.795428 9.157279 7.639165 8.366153 6.472331 6.002615 6.953769 7.695981 2.491725 2.504983 1.771398 0.000000 2.853072 6.511833 6.277586 2.770417 5.629652 5.916226 7.898090 8.310041 8.921936 5.545344 9.745532 7.487009 4.384936 5.026768 6.090246 3.082708 2.169412 3.593613 1.092107 4.022535 4.584212 5.224494 8.071408 8.424412 8.800576 9.905508 9.035475 10.450681 10.170341 9.871657 8.094023 6.486606 7.501329 4.846092 5.555000 6.379834 7.064535 3.073453 2.520207 1.774867 1.773726 0.000000 3.805909 3.925679 3.853140 2.748359 3.837169 3.372720 4.993417 4.902286 6.285933 3.376118 6.273985 3.848996 2.795887 3.188244 4.137572 2.882836 3.877137 2.161183 3.926366 1.081364 3.375097 2.156538 5.274508 5.038123 6.576695 7.129033 6.392404 7.096049 6.524443 6.495111 4.318356 2.826610 4.031256 3.499835 4.297494 3.998100 5.165287 4.428763 4.644534 3.529891 5.004562 3.809902 0.000000 4.852592 5.629834 6.413684 2.693913 2.043232 3.261599 6.412044 6.890575 7.704414 4.361554 7.829186 5.928449 4.484333 5.830720 3.583054 3.918879 2.926183 2.169911 3.993994 3.366326 1.082923 3.726412 5.921073 7.607563 7.616239 8.324699 8.354534 8.671583 8.334240 7.420692 6.626161 5.493290 5.237165 6.525796 2.869254 3.350813 4.419953 2.233928 3.625734 3.858135 4.549181 4.813406 4.302275 0.000000 6.186180 5.034223 5.316137 4.608854 3.256696 2.047729 5.496707 4.836047 6.968599 4.705331 5.774814 3.341051 4.785785 5.173867 4.972260 5.112721 5.630272 3.364771 5.685196 2.156238 3.727279 1.083265 5.579726 5.164985 7.523012 7.525245 7.188691 6.796084 5.685279 5.857734 3.267471 2.813148 3.306289 5.660408 5.340451 4.276057 5.894135 5.773665 6.574053 4.934482 6.644588 5.868474 2.495104 4.806690 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:2.2361,-2.8126,-.1845;-1.8847,-1.0697,.1291;-1.8254,-1.8598,-.9781;2.4627,-.6034,.3182;1.9026,2.9963,.8794;1.2491,3.3705,-.2284;-3.1617,-.4342,.5048;-3.5735,.6091,-.5618;-4.22,-1.5029,.7759;-.6648,-.8519,.6801;-4.7829,1.421,-.0806;-2.4084,1.5434,-.912;.2431,-1.5582,-.1143;-.5441,-2.171,-1.113;-.4567,-.0482,1.9181;1.7019,-1.7081,-.0062;3.9144,-.7951,.5621;2.0226,.7244,.0874;4.731,-.7048,-.7226;1.3694,1.1177,-1.0666;2.2691,1.7296,1.0374;.9925,2.4565,-1.1628;-2.9551,.1021,1.4322;-3.8603,.0575,-1.4644;-3.8422,-2.2411,1.4873;-5.1141,-1.0493,1.2053;-4.5026,-2.0185,-.1445;-5.6629,.797,.0885;-5.0499,2.1751,-.8261;-4.5505,1.9427,.8545;-2.7332,2.3014,-1.63;-1.5709,1.0028,-1.3565;-2.0397,2.0608,-.0202;-.2114,-2.8005,-1.925;.5298,-.2489,2.3331;-.5334,1.0228,1.7113;-1.1999,-.3004,2.6772;4.2355,-.037,1.2759;4.0363,-1.7659,1.0386;4.6104,.2745,-1.1934;5.7908,-.8463,-.4946;4.4237,-1.4739,-1.4344;1.1484,.4238,-1.8661;2.7729,1.5028,1.9688;.4672,2.8179,-2.0385; 0.4529818 0.2170223 0.1682393 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= 1.41D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 5.98D-07 NBFU= 621 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 -972.842187599880 -972.842187599909 -0.000000000029 -972.842187600 2 9.685681263373e+02 -6.084886984596e+03 2.231513274515e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13943 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= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.43D+02 5.85D+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= 5.52D+01 1.36D+00. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 3.56D-01 7.00D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 1.54D-03 3.99D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 3.56D-06 1.64D-04. 107 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 6.44D-09 4.63D-06. 39 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 8.51D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 1.18D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 824 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.596 -19.614 354.374 20.774 21.928 294.454 334.765 -23.404 368.341 28.479 28.063 315.565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43994.300S 2024-08-22T00:24:09.000 -19.10988 -14.38996 -14.36716 -14.35803 -14.35464 -14.33538 -10.29726 -10.24894 -10.22630 -10.22274 -10.22073 -10.21342 -10.20724 -10.20371 -10.19781 -10.17897 -10.17236 -10.17209 -10.15752 -10.15599 -10.15095 -10.14871 -1.06048 -1.05370 -1.02875 -0.96350 -0.86160 -0.83887 -0.82423 -0.82166 -0.78988 -0.76097 -0.73415 -0.71579 -0.68734 -0.67877 -0.67043 -0.65554 -0.64298 -0.61452 -0.58945 -0.58201 -0.54236 -0.53360 -0.52875 -0.50992 -0.50377 -0.48824 -0.47886 -0.46434 -0.45037 -0.44715 -0.44404 -0.44201 -0.43775 -0.43101 -0.42530 -0.42152 -0.41527 -0.41199 -0.39879 -0.39200 -0.38682 -0.38217 -0.37742 -0.37486 -0.37392 -0.35956 -0.35172 -0.33793 -0.33482 -0.32762 -0.32535 -0.32367 -0.30536 -0.30237 -0.29000 -0.26614 -0.25902 -0.25651 -0.24629 -0.06751 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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 -0.450249 0.679567 -0.448210 0.317220 -0.055696 -0.070193 -0.343610 0.374571 -0.576617 0.250678 -0.637893 -0.640721 0.252782 -0.270086 -0.778340 -0.043718 -0.180610 -0.270899 -0.427007 0.704333 -0.490579 -0.956484 0.174703 0.162927 0.160724 0.164912 0.180897 0.151578 0.154405 0.156626 0.157589 0.163231 0.164580 0.169526 0.198630 0.219949 0.205263 0.187498 0.184260 0.158622 0.165751 0.159759 0.210582 0.198170 0.211581 -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 -0.450249 0.679567 -0.448210 0.317220 -0.055696 -0.070193 -0.168907 0.537498 -0.070084 0.250678 -0.175284 -0.155321 0.252782 -0.100561 -0.154499 -0.043718 0.191148 -0.270899 0.057125 0.914915 -0.292409 -0.744903 -0.00000 -5.43150051e-01 5.66868330e-01 6.69346630e-01 3.37596329e+02 -1.96144810e+01 3.54374245e+02 2.07744776e+01 2.19283562e+01 2.94454022e+02 -2.0004 -0.0010 -0.0003 0.0007 8.1146 8.5354 30.6993 37.8672 52.7750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1926 37.7826 52.6952 58.1886 66.9081 80.7448 90.0736 100.4488 122.9153 135.1342 172.5211 195.9326 211.4516 216.1175 219.4909 228.3245 237.5557 248.5810 269.0783 286.6671 300.4244 321.1382 350.6950 375.5341 380.8499 401.8679 409.8801 430.8246 453.7127 471.2092 481.1275 495.7243 588.0827 603.2572 654.8266 673.5064 683.6001 690.9367 728.3856 750.8576 768.5380 781.4107 792.8137 819.0510 863.3600 883.6606 890.3913 918.4654 947.7818 953.4383 960.3636 967.1172 970.5231 989.1738 1006.7715 1016.0736 1035.4697 1043.5391 1058.3859 1071.2757 1078.9398 1099.3984 1111.3598 1135.3925 1141.3038 1148.1525 1172.0496 1186.3829 1202.4995 1206.6588 1223.6977 1252.0194 1284.8478 1297.0995 1307.2174 1325.4636 1344.0494 1367.4906 1378.1248 1386.2451 1391.9333 1398.3355 1404.7008 1406.8968 1408.9310 1410.5791 1412.8330 1435.2569 1442.6591 1472.0374 1473.4998 1474.2882 1475.0873 1478.5894 1480.7148 1484.4146 1485.8073 1489.0408 1492.2421 1497.6244 1500.2184 1504.5346 1564.7390 1585.4942 1600.2052 1621.6285 3017.4460 3020.9455 3024.6380 3032.0852 3041.2963 3042.0962 3078.4201 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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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9752;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; Gaussian 16 22-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9751;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimpropyridaz CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1912.0104337668 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 -0.0558127964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.485170 0.000000 4.246532 1.361519 0.000000 2.276920 4.376373 4.652540 0.000000 5.914904 5.607000 6.397611 3.686012 0.000000 6.261543 5.446459 6.113156 4.190931 1.339492 0.000000 5.938642 1.475009 2.452949 5.629990 6.128265 5.871018 0.000000 6.752929 2.479503 3.053648 6.219381 6.145241 5.567302 1.547857 0.000000 6.657248 2.461702 2.989736 6.758488 7.598702 7.393981 1.528324 2.582304 0.000000 3.606457 1.356155 2.261050 3.158112 4.630345 4.724159 2.537665 3.483964 3.615632 0.000000 8.197569 3.827159 4.507348 7.533634 6.935318 6.340938 2.532380 1.534060 3.098391 4.764860 0.000000 6.408993 2.861190 3.453403 5.463495 4.889240 4.145260 2.546724 1.533992 3.925741 3.363448 2.518814 0.000000 2.355920 2.196654 2.261774 2.454647 4.948245 5.031694 3.638544 4.411837 4.551359 1.397873 5.842730 4.157762 0.000000 3.000533 2.133782 1.325410 3.680550 6.054518 5.891269 3.533485 4.148544 4.186530 2.229303 5.651201 4.160895 1.411622 0.000000 4.394766 2.506635 3.680142 3.375041 3.989269 4.382372 3.076278 4.036969 4.193268 1.490673 4.986926 3.788428 2.626908 3.701632 0.000000 1.239758 3.645476 3.661881 1.379957 4.791230 5.103630 5.053541 5.788667 5.976877 2.608660 7.200665 5.318612 1.470486 2.546375 3.334338 0.000000 2.728413 5.821682 6.037420 1.484478 4.303809 5.008105 7.085487 7.700917 8.167947 4.581029 8.998154 6.900673 3.810287 4.957540 4.637150 2.459980 0.000000 3.553837 4.299716 4.756100 1.417761 2.408961 2.774900 5.328574 5.634902 6.663778 3.171484 6.843145 4.615600 2.901373 4.051262 3.177352 2.455352 2.472437 0.000000 3.310104 6.680263 6.662229 2.497775 4.925925 5.382989 7.992140 8.409405 9.110639 5.577069 9.769640 7.487448 4.608678 5.488987 5.858078 3.270373 1.524933 3.167682 0.000000 4.120200 4.099139 4.367977 2.464781 2.756901 2.406770 5.040634 4.994582 6.442348 3.326862 6.238150 3.804830 3.055466 3.805113 3.688158 3.036462 3.576089 1.383185 3.839340 0.000000 4.703781 5.090704 5.806125 2.449037 1.328104 2.309848 5.870240 6.160381 7.254453 3.924284 7.146773 5.070943 4.030043 5.268175 3.371428 3.637122 3.050723 1.404873 3.883932 2.368757 0.000000 5.501500 4.730847 5.157964 3.703745 2.300003 1.332065 5.328622 4.962142 6.826871 4.133815 5.966448 3.530269 4.216512 4.876210 4.226782 4.380051 4.699503 2.371547 4.915708 1.394178 2.645558 0.000000 6.169018 2.053459 3.306751 5.575888 5.681444 5.578108 1.091029 2.148405 2.146359 2.592528 2.714584 2.805606 3.921253 4.178249 2.549618 5.199314 6.982207 5.193556 8.023081 5.096656 5.486072 5.278272 0.000000 6.858644 2.777189 2.837811 6.602599 6.880474 6.213710 2.146545 1.095989 2.753832 3.954396 2.150713 2.149688 4.612046 4.010817 4.799727 6.015126 8.079543 6.120602 8.656894 5.350839 6.828266 5.421796 3.035080 0.000000 6.329838 2.654939 3.208015 6.618144 7.797551 7.768839 2.166351 3.520594 1.092539 3.560495 4.093177 4.704753 4.440796 4.200488 4.056557 5.766398 7.944244 6.719350 8.985727 6.705497 7.301837 7.243206 2.506055 3.741176 0.000000 7.685460 3.404113 4.029929 7.641574 8.106002 7.879163 2.163587 2.871677 1.090677 4.484586 2.804599 4.304206 5.540757 5.245782 4.816827 6.954133 9.054956 7.438346 10.038041 7.203680 7.890698 7.428951 2.457368 3.150353 1.765688 0.000000 6.785445 2.797975 2.808518 7.122619 8.198957 7.882309 2.174747 2.818050 1.092188 4.095088 3.451485 4.202589 4.768054 4.078132 4.950347 6.213820 8.534736 7.082092 9.344503 6.720543 7.829545 7.159499 3.062282 2.542494 1.774435 1.770689 0.000000 8.688951 4.214410 4.787793 8.248595 7.918293 7.382387 2.818776 2.196286 2.800777 5.296277 1.091982 3.485674 6.361535 6.037808 5.582727 7.779797 9.720282 7.685897 10.533151 7.133727 8.042882 6.972385 3.101769 2.491574 3.808119 2.226530 3.054097 0.000000 8.852940 4.632457 5.167317 8.091284 7.205592 6.439284 3.484998 2.168382 4.096712 5.537245 1.093458 2.717373 6.516166 6.266868 5.794089 7.831916 9.545055 7.277377 10.196658 6.510264 7.565714 6.058362 3.712870 2.511412 5.129593 3.811469 4.283688 1.763852 0.000000 8.351661 4.087474 5.024351 7.480319 6.538568 6.070152 2.775088 2.176959 3.462385 4.789524 1.095736 2.805117 6.014464 6.070053 4.674852 7.291226 8.901430 6.728950 9.779745 6.278238 6.825421 5.921003 2.503416 3.067295 4.290256 3.064803 4.085532 1.771175 1.768554 0.000000 7.275734 3.895987 4.308684 6.263444 5.316978 4.355025 3.496383 2.170516 4.740510 4.422513 2.716062 1.093420 5.104182 5.006220 4.826224 6.195436 7.654022 5.296644 8.097873 4.306943 5.697848 3.758086 3.776652 2.516575 5.619755 4.993518 4.898881 3.714783 2.455518 3.099036 0.000000 5.515797 2.569169 2.898677 4.653433 4.586755 3.851139 2.839010 2.190213 4.224204 2.899807 3.481324 1.091419 3.375302 3.344674 3.615155 4.459135 6.082921 3.882781 6.559897 2.956767 4.583131 2.953272 3.240951 2.479222 4.875306 4.829951 4.380858 4.344508 3.709342 3.827527 1.764119 0.000000 6.485266 3.137834 4.041581 5.242483 4.150398 3.546120 2.785587 2.180273 4.252973 3.296156 2.817474 1.095012 4.279846 4.619441 3.272701 5.310754 6.629168 4.277827 7.347401 3.688646 4.449053 3.264397 2.604538 3.068199 4.901758 4.541648 4.766736 3.838855 3.118372 2.661429 1.769307 1.767716 0.000000 3.003248 3.164613 2.094357 4.124255 6.777618 6.564534 4.495225 4.978702 5.004762 3.284603 6.490109 4.972169 2.242392 1.079882 4.733366 2.921618 5.218140 4.633091 5.501356 4.311323 5.954038 5.446669 5.217557 4.657720 5.013899 6.074714 4.711274 6.834840 7.026777 7.003687 5.698793 4.078805 5.531987 0.000000 3.977725 3.370606 4.371038 2.814555 3.811733 4.492118 4.123589 5.094534 5.153449 2.126771 6.069518 4.730351 2.790395 4.089469 1.088866 2.995891 3.858816 2.866897 5.214945 3.759064 2.935770 4.444601 3.616491 5.812738 4.878321 5.810860 5.881753 6.669479 6.854878 5.727013 5.732140 4.426392 4.180262 5.019082 0.000000 5.096480 2.950902 4.148675 3.682627 3.243567 3.528673 3.238294 3.818503 4.565700 2.143681 4.629011 3.266272 3.255363 4.263508 1.093486 3.924796 4.940456 3.042896 6.051648 3.368416 2.967803 3.555846 2.605795 4.699516 4.653070 5.052994 5.333685 5.384864 5.307091 4.209219 4.199793 3.238551 2.518775 5.286176 1.770369 0.000000 5.128959 2.748360 4.022962 4.367042 4.870894 5.283526 2.930159 4.117368 3.765909 2.139856 4.838019 4.212180 3.384759 4.277279 1.091817 4.195520 5.556453 4.259308 6.848188 4.756881 4.340958 5.210775 2.189220 4.935461 3.487641 4.248340 4.671379 5.274886 5.763985 4.424956 5.260437 4.255177 3.681840 5.329856 1.764307 1.768615 0.000000 3.719437 6.311724 6.718399 2.093045 3.847116 4.774126 7.447835 8.048321 8.596191 5.003159 9.235617 7.171166 4.492881 5.753726 4.735946 3.294729 1.089662 2.624646 2.164587 3.877494 2.654072 4.762470 7.193578 8.547482 8.375628 9.404505 9.071827 10.004185 9.773957 9.016099 7.904084 6.459462 6.742235 6.136531 3.859391 4.904562 5.619276 0.000000 2.415004 6.030715 6.199580 2.084831 5.220763 5.979667 7.339526 8.130886 8.264650 4.802456 9.443859 7.502683 3.969956 5.076763 4.889859 2.558150 1.088287 3.340820 2.170350 4.456368 3.916779 5.651465 7.247258 8.482060 7.905497 9.179912 8.624155 10.076975 10.078067 9.355223 8.336080 6.696475 7.258195 5.281654 4.033903 5.395454 5.678893 1.756451 0.000000 4.023136 6.763301 6.783872 2.769218 4.363119 4.670640 7.986971 8.215119 9.220334 5.710220 9.528225 7.138148 4.857699 5.705808 5.954969 3.714821 2.170335 2.922253 1.093337 3.351322 3.546175 4.225061 8.009983 8.477814 9.217423 10.103127 9.455445 10.366180 9.852392 9.534112 7.630704 6.226225 6.985052 5.765492 5.418675 5.954488 7.005121 2.516933 3.078149 0.000000 4.074117 7.704018 7.698495 3.434540 5.636632 6.203183 9.017508 9.477009 10.112475 6.561585 10.821970 8.550548 5.606131 6.501402 6.744605 4.207179 2.154112 4.123708 1.093212 4.871688 4.624332 5.863308 9.005663 9.741694 9.933160 11.038493 10.365853 11.585686 11.258785 10.795428 9.157279 7.639165 8.366153 6.472331 6.002615 6.953769 7.695981 2.491725 2.504983 1.771398 0.000000 2.853072 6.511833 6.277586 2.770417 5.629652 5.916226 7.898090 8.310041 8.921936 5.545344 9.745532 7.487009 4.384936 5.026768 6.090246 3.082708 2.169412 3.593613 1.092107 4.022535 4.584212 5.224494 8.071408 8.424412 8.800576 9.905508 9.035475 10.450681 10.170341 9.871657 8.094023 6.486606 7.501329 4.846092 5.555000 6.379834 7.064535 3.073453 2.520207 1.774867 1.773726 0.000000 3.805909 3.925679 3.853140 2.748359 3.837169 3.372720 4.993417 4.902286 6.285933 3.376118 6.273985 3.848996 2.795887 3.188244 4.137572 2.882836 3.877137 2.161183 3.926366 1.081364 3.375097 2.156538 5.274508 5.038123 6.576695 7.129033 6.392404 7.096049 6.524443 6.495111 4.318356 2.826610 4.031256 3.499835 4.297494 3.998100 5.165287 4.428763 4.644534 3.529891 5.004562 3.809902 0.000000 4.852592 5.629834 6.413684 2.693913 2.043232 3.261599 6.412044 6.890575 7.704414 4.361554 7.829186 5.928449 4.484333 5.830720 3.583054 3.918879 2.926183 2.169911 3.993994 3.366326 1.082923 3.726412 5.921073 7.607563 7.616239 8.324699 8.354534 8.671583 8.334240 7.420692 6.626161 5.493290 5.237165 6.525796 2.869254 3.350813 4.419953 2.233928 3.625734 3.858135 4.549181 4.813406 4.302275 0.000000 6.186180 5.034223 5.316137 4.608854 3.256696 2.047729 5.496707 4.836047 6.968599 4.705331 5.774814 3.341051 4.785785 5.173867 4.972260 5.112721 5.630272 3.364771 5.685196 2.156238 3.727279 1.083265 5.579726 5.164985 7.523012 7.525245 7.188691 6.796084 5.685279 5.857734 3.267471 2.813148 3.306289 5.660408 5.340451 4.276057 5.894135 5.773665 6.574053 4.934482 6.644588 5.868474 2.495104 4.806690 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:2.2361,-2.8126,-.1845;-1.8847,-1.0697,.1291;-1.8254,-1.8598,-.9781;2.4627,-.6034,.3182;1.9026,2.9963,.8794;1.2491,3.3705,-.2284;-3.1617,-.4342,.5048;-3.5735,.6091,-.5618;-4.22,-1.5029,.7759;-.6648,-.8519,.6801;-4.7829,1.421,-.0806;-2.4084,1.5434,-.912;.2431,-1.5582,-.1143;-.5441,-2.171,-1.113;-.4567,-.0482,1.9181;1.7019,-1.7081,-.0062;3.9144,-.7951,.5621;2.0226,.7244,.0874;4.731,-.7048,-.7226;1.3694,1.1177,-1.0666;2.2691,1.7296,1.0374;.9925,2.4565,-1.1628;-2.9551,.1021,1.4322;-3.8603,.0575,-1.4644;-3.8422,-2.2411,1.4873;-5.1141,-1.0493,1.2053;-4.5026,-2.0185,-.1445;-5.6629,.797,.0885;-5.0499,2.1751,-.8261;-4.5505,1.9427,.8545;-2.7332,2.3014,-1.63;-1.5709,1.0028,-1.3565;-2.0397,2.0608,-.0202;-.2114,-2.8005,-1.925;.5298,-.2489,2.3331;-.5334,1.0228,1.7113;-1.1999,-.3004,2.6772;4.2355,-.037,1.2759;4.0363,-1.7659,1.0386;4.6104,.2745,-1.1934;5.7908,-.8463,-.4946;4.4237,-1.4739,-1.4344;1.1484,.4238,-1.8661;2.7729,1.5028,1.9688;.4672,2.8179,-2.0385; 0.4529818 0.2170223 0.1682393 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= 1.41D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 5.98D-07 NBFU= 621 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 -972.842187599947 -972.842187600 1 9.685681265114e+02 -6.084886985085e+03 2.231513274830e+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. PT361.600S 2024-08-22T00:24:56.000 -19.10988 -14.38996 -14.36716 -14.35803 -14.35464 -14.33538 -10.29726 -10.24894 -10.22630 -10.22274 -10.22073 -10.21342 -10.20724 -10.20371 -10.19781 -10.17897 -10.17236 -10.17209 -10.15752 -10.15599 -10.15095 -10.14871 -1.06048 -1.05370 -1.02875 -0.96350 -0.86160 -0.83887 -0.82423 -0.82166 -0.78988 -0.76097 -0.73415 -0.71579 -0.68734 -0.67877 -0.67043 -0.65554 -0.64298 -0.61452 -0.58945 -0.58201 -0.54236 -0.53360 -0.52875 -0.50992 -0.50377 -0.48824 -0.47886 -0.46434 -0.45037 -0.44715 -0.44404 -0.44201 -0.43775 -0.43101 -0.42530 -0.42152 -0.41527 -0.41199 -0.39879 -0.39200 -0.38682 -0.38217 -0.37742 -0.37486 -0.37392 -0.35956 -0.35172 -0.33793 -0.33482 -0.32762 -0.32535 -0.32367 -0.30536 -0.30237 -0.29000 -0.26614 -0.25902 -0.25651 -0.24629 -0.06751 -0.04356 -0.02260 0.00174 0.00542 0.01502 0.01703 0.01921 0.02920 0.03110 0.03385 0.04176 0.04267 0.04557 0.05158 0.05471 0.06073 0.06376 0.06721 0.06952 0.07141 0.07570 0.07867 0.07955 0.08200 0.08899 0.09301 0.09581 0.09691 0.10105 0.10371 0.10758 0.10936 0.11181 0.11538 0.12045 0.12615 0.12848 0.12931 0.13501 0.13666 0.13882 0.14258 0.14534 0.15009 0.15553 0.16028 0.16248 0.16272 0.16782 0.16952 0.17025 0.17297 0.17535 0.17990 0.18178 0.18450 0.18688 0.19066 0.19308 0.19552 0.19722 0.20003 0.20110 0.20588 0.20689 0.20854 0.21176 0.21715 0.21915 0.22070 0.22728 0.22836 0.23119 0.23292 0.23497 0.24017 0.24089 0.24335 0.24428 0.24890 0.25142 0.25277 0.25492 0.26097 0.26391 0.26548 0.26784 0.26935 0.27329 0.27706 0.28280 0.28407 0.28545 0.28599 0.28899 0.29415 0.29584 0.29989 0.30167 0.30376 0.30741 0.30988 0.31333 0.31658 0.32134 0.32327 0.32490 0.32882 0.33346 0.33390 0.33941 0.34591 0.34640 0.35136 0.35368 0.36104 0.36541 0.37126 0.37895 0.38229 0.38484 0.38837 0.39317 0.39468 0.40095 0.40665 0.42107 0.42748 0.42943 0.43311 0.44278 0.44932 0.45176 0.45647 0.46619 0.46738 0.47302 0.48085 0.48997 0.49990 0.50657 0.51436 0.52349 0.52884 0.53286 0.53904 0.55308 0.55880 0.56163 0.56317 0.57384 0.57646 0.57898 0.59263 0.59570 0.60178 0.60937 0.61603 0.62017 0.62796 0.63081 0.63566 0.64637 0.64771 0.65577 0.65802 0.66714 0.67149 0.67553 0.67834 0.68569 0.69121 0.69311 0.70068 0.70185 0.70770 0.71306 0.71742 0.72227 0.72462 0.73064 0.73362 0.73838 0.74356 0.74651 0.75053 0.75873 0.76075 0.76383 0.76577 0.76986 0.78280 0.78469 0.79174 0.79717 0.80509 0.81124 0.81717 0.82087 0.82551 0.83355 0.83875 0.84802 0.85319 0.86724 0.87633 0.87973 0.89199 0.90120 0.90962 0.91456 0.91939 0.92349 0.93688 0.94245 0.94980 0.95570 0.96119 0.96897 0.97500 0.98640 0.99210 1.00189 1.00711 1.01055 1.01501 1.02806 1.03859 1.04684 1.06602 1.07739 1.08525 1.09551 1.10505 1.11548 1.12280 1.13569 1.14287 1.14675 1.14978 1.15614 1.17590 1.18678 1.20557 1.21125 1.21712 1.22905 1.23571 1.23917 1.24620 1.27175 1.27730 1.28981 1.29476 1.30591 1.31918 1.33026 1.33337 1.34058 1.36361 1.37368 1.37494 1.39728 1.40572 1.41713 1.43591 1.44332 1.45782 1.46743 1.47603 1.48987 1.49681 1.50649 1.51150 1.51566 1.53037 1.53657 1.54518 1.55280 1.55554 1.55746 1.56368 1.57219 1.57953 1.58877 1.59110 1.59701 1.60120 1.60358 1.61512 1.61673 1.61977 1.62786 1.63394 1.63995 1.64886 1.65558 1.65993 1.67231 1.67580 1.68310 1.68809 1.69196 1.69554 1.70663 1.71437 1.72581 1.73015 1.73451 1.73997 1.75298 1.75495 1.76747 1.77070 1.78085 1.78749 1.79609 1.80175 1.80542 1.82162 1.82597 1.82647 1.83325 1.83958 1.84927 1.85510 1.86481 1.87509 1.89787 1.90576 1.91031 1.92444 1.94092 1.96257 1.97148 1.97296 1.99431 2.00465 2.01378 2.02091 2.02517 2.03410 2.04408 2.05040 2.05843 2.07397 2.07690 2.08347 2.09373 2.10275 2.10757 2.11497 2.13584 2.14828 2.15285 2.16028 2.17697 2.18429 2.20430 2.21202 2.21694 2.22404 2.24268 2.25179 2.28523 2.29065 2.29487 2.30532 2.32286 2.33121 2.34664 2.35332 2.36980 2.38460 2.40057 2.40804 2.41945 2.42710 2.45063 2.46062 2.47850 2.48153 2.48885 2.49169 2.49845 2.50353 2.51088 2.51603 2.52487 2.52683 2.54859 2.55125 2.55425 2.56196 2.56891 2.57740 2.58601 2.59474 2.61167 2.61427 2.61591 2.62898 2.63475 2.65229 2.66148 2.67909 2.68223 2.69302 2.69938 2.70589 2.71423 2.72080 2.72509 2.72750 2.73566 2.74828 2.74944 2.75547 2.76164 2.76949 2.78666 2.79933 2.80302 2.81647 2.82031 2.83867 2.84005 2.85365 2.86994 2.87719 2.88833 2.90006 2.90812 2.91397 2.92512 2.93080 2.94150 2.94523 2.95181 2.95707 2.96759 2.97812 2.99045 3.00381 3.01071 3.01699 3.04349 3.04992 3.08393 3.08584 3.12685 3.13751 3.14909 3.16182 3.17347 3.19814 3.26465 3.28047 3.29661 3.30540 3.33450 3.36156 3.37303 3.39331 3.44245 3.47584 3.50229 3.53719 3.54694 3.57641 3.62373 3.62875 3.68529 3.72720 3.75021 3.77263 3.79876 3.80225 3.81907 3.82412 3.82985 3.83224 3.83680 3.84849 3.85603 3.85994 3.86395 3.87822 3.88934 3.94956 3.95651 3.96486 3.99942 4.01655 4.03271 4.04634 4.06700 4.13180 4.14469 4.24017 4.27055 4.27298 4.29548 4.31236 4.36197 4.39172 4.58424 4.61739 4.65996 4.88312 5.01926 5.07524 5.11558 5.24239 5.45483 5.54879 5.77263 23.73871 23.77286 23.84232 23.86624 23.88234 23.91336 23.96922 23.98257 23.98693 24.00008 24.00984 24.01093 24.02141 24.04796 24.11758 24.12574 35.54620 35.55873 35.58366 35.60388 35.61156 50.02733 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 -0.450249 0.679567 -0.448210 0.317220 -0.055696 -0.070193 -0.343610 0.374571 -0.576617 0.250678 -0.637893 -0.640721 0.252782 -0.270086 -0.778340 -0.043718 -0.180610 -0.270899 -0.427007 0.704333 -0.490579 -0.956484 0.174703 0.162927 0.160724 0.164912 0.180897 0.151578 0.154405 0.156626 0.157589 0.163231 0.164580 0.169526 0.198630 0.219949 0.205263 0.187498 0.184260 0.158622 0.165751 0.159759 0.210582 0.198170 0.211581 -0.00000 -1.3805 1.4408 1.7013 2.6223 -119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298 22.5967 -40.1971 17.6004 -3.8479 -4.1824 -9.1298 26.7343 -58.5533 3.7679 -69.4915 14.6519 34.8202 8.9558 -1.6770 -17.9872 -0.3446 -5616.5594 -3212.9529 -755.9633 -27.6326 27.3107 -96.6107 -81.8578 -8.6927 -20.4787 -1621.4187 -1114.9470 -540.5458 -53.4826 -30.7714 -25.2214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dimpropyridaz CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8421876 RMSD=3.395e-09 Dipole=-0.5660121,0.3452784,0.7904365 Quadrupole=16.7898631,-18.7324095,1.9425464,-4.2808331,-5.1535893,-19.3407143 PG=C01 [X(C16H23N5O1)] 0 1.9459741493 -2.7890998966 -1.00166734 0 -2.0289896788 -0.8115202914 -0.3648088832 0 -1.9119330255 -1.1486221865 -1.6787318725 0 2.2941987049 -0.9539120282 0.3003265101 0 1.9696215448 2.237791287 2.1153648093 0 1.4752233406 3.0607105907 1.1812278238 0 -3.2838655435 -0.2112749028 0.1257462522 0 -3.4891699361 1.1875674942 -0.5042936108 0 -4.4489680849 -1.1749201423 -0.0971867949 0 -0.8638780033 -0.9512638345 0.3150024086 0 -4.6743725003 1.9049991555 0.1544384031 0 -2.2204558777 2.0430792921 -0.3966068088 0 0.06589586 -1.4226545926 -0.6163186888 0 -0.6531355775 -1.536605878 -1.8257341055 0 -0.7294357109 -0.6799536728 1.774599359 0 1.4868012693 -1.769942714 -0.4654957267 0 3.6896409379 -1.3881670995 0.5607820842 0 1.99165177 0.4089423003 0.5475893448 0 4.647959583 -0.9347548092 -0.5353312542 0 1.504120814 1.2661622174 -0.4223009683 0 2.2123880628 0.9663477466 1.8181184121 0 1.2501652105 2.5831351765 -0.0417474657 0 -3.1382182444 -0.0747561568 1.1983565736 0 -3.7181553138 1.0372211194 -1.5654971383 0 -4.213294938 -2.1589615996 0.3148349619 0 -5.3452612687 -0.8067622974 0.4035064194 0 -4.6689450721 -1.2858876199 -1.1612216772 0 -5.6154434891 1.368912642 0.0150789483 0 -4.7952298749 2.9032521757 -0.2751365994 0 -4.5052315005 2.0222228677 1.2306756726 0 -2.4012262687 3.0417553888 -0.8034681283 0 -1.3856204797 1.6065320248 -0.9476706163 0 -1.9118391094 2.1560807387 0.6479207327 0 -0.2848960363 -1.8637571783 -2.7867318852 0 0.1855261918 -1.1303910571 2.156148441 0 -0.6955546316 0.3944503837 1.9751500966 0 -1.5700156835 -1.10148566 2.3293969629 0 3.9903146619 -0.9824885217 1.5263823412 0 3.6788434249 -2.4727051831 0.6503922182 0 4.6600921292 0.1555089875 -0.6163518737 0 5.6610226423 -1.2712460687 -0.299555291 0 4.3598449197 -1.3528880116 -1.5022089682 0 1.3173525166 0.9393195052 -1.4360263439 0 2.5899081475 0.3610253617 2.6328489517 0 0.8560483395 3.2953694706 -0.7564903232 Gaussian 16 22-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9751;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dimpropyridaz CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1912.0104337668 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 -0.0558127964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.485170 0.000000 4.246532 1.361519 0.000000 2.276920 4.376373 4.652540 0.000000 5.914904 5.607000 6.397611 3.686012 0.000000 6.261543 5.446459 6.113156 4.190931 1.339492 0.000000 5.938642 1.475009 2.452949 5.629990 6.128265 5.871018 0.000000 6.752929 2.479503 3.053648 6.219381 6.145241 5.567302 1.547857 0.000000 6.657248 2.461702 2.989736 6.758488 7.598702 7.393981 1.528324 2.582304 0.000000 3.606457 1.356155 2.261050 3.158112 4.630345 4.724159 2.537665 3.483964 3.615632 0.000000 8.197569 3.827159 4.507348 7.533634 6.935318 6.340938 2.532380 1.534060 3.098391 4.764860 0.000000 6.408993 2.861190 3.453403 5.463495 4.889240 4.145260 2.546724 1.533992 3.925741 3.363448 2.518814 0.000000 2.355920 2.196654 2.261774 2.454647 4.948245 5.031694 3.638544 4.411837 4.551359 1.397873 5.842730 4.157762 0.000000 3.000533 2.133782 1.325410 3.680550 6.054518 5.891269 3.533485 4.148544 4.186530 2.229303 5.651201 4.160895 1.411622 0.000000 4.394766 2.506635 3.680142 3.375041 3.989269 4.382372 3.076278 4.036969 4.193268 1.490673 4.986926 3.788428 2.626908 3.701632 0.000000 1.239758 3.645476 3.661881 1.379957 4.791230 5.103630 5.053541 5.788667 5.976877 2.608660 7.200665 5.318612 1.470486 2.546375 3.334338 0.000000 2.728413 5.821682 6.037420 1.484478 4.303809 5.008105 7.085487 7.700917 8.167947 4.581029 8.998154 6.900673 3.810287 4.957540 4.637150 2.459980 0.000000 3.553837 4.299716 4.756100 1.417761 2.408961 2.774900 5.328574 5.634902 6.663778 3.171484 6.843145 4.615600 2.901373 4.051262 3.177352 2.455352 2.472437 0.000000 3.310104 6.680263 6.662229 2.497775 4.925925 5.382989 7.992140 8.409405 9.110639 5.577069 9.769640 7.487448 4.608678 5.488987 5.858078 3.270373 1.524933 3.167682 0.000000 4.120200 4.099139 4.367977 2.464781 2.756901 2.406770 5.040634 4.994582 6.442348 3.326862 6.238150 3.804830 3.055466 3.805113 3.688158 3.036462 3.576089 1.383185 3.839340 0.000000 4.703781 5.090704 5.806125 2.449037 1.328104 2.309848 5.870240 6.160381 7.254453 3.924284 7.146773 5.070943 4.030043 5.268175 3.371428 3.637122 3.050723 1.404873 3.883932 2.368757 0.000000 5.501500 4.730847 5.157964 3.703745 2.300003 1.332065 5.328622 4.962142 6.826871 4.133815 5.966448 3.530269 4.216512 4.876210 4.226782 4.380051 4.699503 2.371547 4.915708 1.394178 2.645558 0.000000 6.169018 2.053459 3.306751 5.575888 5.681444 5.578108 1.091029 2.148405 2.146359 2.592528 2.714584 2.805606 3.921253 4.178249 2.549618 5.199314 6.982207 5.193556 8.023081 5.096656 5.486072 5.278272 0.000000 6.858644 2.777189 2.837811 6.602599 6.880474 6.213710 2.146545 1.095989 2.753832 3.954396 2.150713 2.149688 4.612046 4.010817 4.799727 6.015126 8.079543 6.120602 8.656894 5.350839 6.828266 5.421796 3.035080 0.000000 6.329838 2.654939 3.208015 6.618144 7.797551 7.768839 2.166351 3.520594 1.092539 3.560495 4.093177 4.704753 4.440796 4.200488 4.056557 5.766398 7.944244 6.719350 8.985727 6.705497 7.301837 7.243206 2.506055 3.741176 0.000000 7.685460 3.404113 4.029929 7.641574 8.106002 7.879163 2.163587 2.871677 1.090677 4.484586 2.804599 4.304206 5.540757 5.245782 4.816827 6.954133 9.054956 7.438346 10.038041 7.203680 7.890698 7.428951 2.457368 3.150353 1.765688 0.000000 6.785445 2.797975 2.808518 7.122619 8.198957 7.882309 2.174747 2.818050 1.092188 4.095088 3.451485 4.202589 4.768054 4.078132 4.950347 6.213820 8.534736 7.082092 9.344503 6.720543 7.829545 7.159499 3.062282 2.542494 1.774435 1.770689 0.000000 8.688951 4.214410 4.787793 8.248595 7.918293 7.382387 2.818776 2.196286 2.800777 5.296277 1.091982 3.485674 6.361535 6.037808 5.582727 7.779797 9.720282 7.685897 10.533151 7.133727 8.042882 6.972385 3.101769 2.491574 3.808119 2.226530 3.054097 0.000000 8.852940 4.632457 5.167317 8.091284 7.205592 6.439284 3.484998 2.168382 4.096712 5.537245 1.093458 2.717373 6.516166 6.266868 5.794089 7.831916 9.545055 7.277377 10.196658 6.510264 7.565714 6.058362 3.712870 2.511412 5.129593 3.811469 4.283688 1.763852 0.000000 8.351661 4.087474 5.024351 7.480319 6.538568 6.070152 2.775088 2.176959 3.462385 4.789524 1.095736 2.805117 6.014464 6.070053 4.674852 7.291226 8.901430 6.728950 9.779745 6.278238 6.825421 5.921003 2.503416 3.067295 4.290256 3.064803 4.085532 1.771175 1.768554 0.000000 7.275734 3.895987 4.308684 6.263444 5.316978 4.355025 3.496383 2.170516 4.740510 4.422513 2.716062 1.093420 5.104182 5.006220 4.826224 6.195436 7.654022 5.296644 8.097873 4.306943 5.697848 3.758086 3.776652 2.516575 5.619755 4.993518 4.898881 3.714783 2.455518 3.099036 0.000000 5.515797 2.569169 2.898677 4.653433 4.586755 3.851139 2.839010 2.190213 4.224204 2.899807 3.481324 1.091419 3.375302 3.344674 3.615155 4.459135 6.082921 3.882781 6.559897 2.956767 4.583131 2.953272 3.240951 2.479222 4.875306 4.829951 4.380858 4.344508 3.709342 3.827527 1.764119 0.000000 6.485266 3.137834 4.041581 5.242483 4.150398 3.546120 2.785587 2.180273 4.252973 3.296156 2.817474 1.095012 4.279846 4.619441 3.272701 5.310754 6.629168 4.277827 7.347401 3.688646 4.449053 3.264397 2.604538 3.068199 4.901758 4.541648 4.766736 3.838855 3.118372 2.661429 1.769307 1.767716 0.000000 3.003248 3.164613 2.094357 4.124255 6.777618 6.564534 4.495225 4.978702 5.004762 3.284603 6.490109 4.972169 2.242392 1.079882 4.733366 2.921618 5.218140 4.633091 5.501356 4.311323 5.954038 5.446669 5.217557 4.657720 5.013899 6.074714 4.711274 6.834840 7.026777 7.003687 5.698793 4.078805 5.531987 0.000000 3.977725 3.370606 4.371038 2.814555 3.811733 4.492118 4.123589 5.094534 5.153449 2.126771 6.069518 4.730351 2.790395 4.089469 1.088866 2.995891 3.858816 2.866897 5.214945 3.759064 2.935770 4.444601 3.616491 5.812738 4.878321 5.810860 5.881753 6.669479 6.854878 5.727013 5.732140 4.426392 4.180262 5.019082 0.000000 5.096480 2.950902 4.148675 3.682627 3.243567 3.528673 3.238294 3.818503 4.565700 2.143681 4.629011 3.266272 3.255363 4.263508 1.093486 3.924796 4.940456 3.042896 6.051648 3.368416 2.967803 3.555846 2.605795 4.699516 4.653070 5.052994 5.333685 5.384864 5.307091 4.209219 4.199793 3.238551 2.518775 5.286176 1.770369 0.000000 5.128959 2.748360 4.022962 4.367042 4.870894 5.283526 2.930159 4.117368 3.765909 2.139856 4.838019 4.212180 3.384759 4.277279 1.091817 4.195520 5.556453 4.259308 6.848188 4.756881 4.340958 5.210775 2.189220 4.935461 3.487641 4.248340 4.671379 5.274886 5.763985 4.424956 5.260437 4.255177 3.681840 5.329856 1.764307 1.768615 0.000000 3.719437 6.311724 6.718399 2.093045 3.847116 4.774126 7.447835 8.048321 8.596191 5.003159 9.235617 7.171166 4.492881 5.753726 4.735946 3.294729 1.089662 2.624646 2.164587 3.877494 2.654072 4.762470 7.193578 8.547482 8.375628 9.404505 9.071827 10.004185 9.773957 9.016099 7.904084 6.459462 6.742235 6.136531 3.859391 4.904562 5.619276 0.000000 2.415004 6.030715 6.199580 2.084831 5.220763 5.979667 7.339526 8.130886 8.264650 4.802456 9.443859 7.502683 3.969956 5.076763 4.889859 2.558150 1.088287 3.340820 2.170350 4.456368 3.916779 5.651465 7.247258 8.482060 7.905497 9.179912 8.624155 10.076975 10.078067 9.355223 8.336080 6.696475 7.258195 5.281654 4.033903 5.395454 5.678893 1.756451 0.000000 4.023136 6.763301 6.783872 2.769218 4.363119 4.670640 7.986971 8.215119 9.220334 5.710220 9.528225 7.138148 4.857699 5.705808 5.954969 3.714821 2.170335 2.922253 1.093337 3.351322 3.546175 4.225061 8.009983 8.477814 9.217423 10.103127 9.455445 10.366180 9.852392 9.534112 7.630704 6.226225 6.985052 5.765492 5.418675 5.954488 7.005121 2.516933 3.078149 0.000000 4.074117 7.704018 7.698495 3.434540 5.636632 6.203183 9.017508 9.477009 10.112475 6.561585 10.821970 8.550548 5.606131 6.501402 6.744605 4.207179 2.154112 4.123708 1.093212 4.871688 4.624332 5.863308 9.005663 9.741694 9.933160 11.038493 10.365853 11.585686 11.258785 10.795428 9.157279 7.639165 8.366153 6.472331 6.002615 6.953769 7.695981 2.491725 2.504983 1.771398 0.000000 2.853072 6.511833 6.277586 2.770417 5.629652 5.916226 7.898090 8.310041 8.921936 5.545344 9.745532 7.487009 4.384936 5.026768 6.090246 3.082708 2.169412 3.593613 1.092107 4.022535 4.584212 5.224494 8.071408 8.424412 8.800576 9.905508 9.035475 10.450681 10.170341 9.871657 8.094023 6.486606 7.501329 4.846092 5.555000 6.379834 7.064535 3.073453 2.520207 1.774867 1.773726 0.000000 3.805909 3.925679 3.853140 2.748359 3.837169 3.372720 4.993417 4.902286 6.285933 3.376118 6.273985 3.848996 2.795887 3.188244 4.137572 2.882836 3.877137 2.161183 3.926366 1.081364 3.375097 2.156538 5.274508 5.038123 6.576695 7.129033 6.392404 7.096049 6.524443 6.495111 4.318356 2.826610 4.031256 3.499835 4.297494 3.998100 5.165287 4.428763 4.644534 3.529891 5.004562 3.809902 0.000000 4.852592 5.629834 6.413684 2.693913 2.043232 3.261599 6.412044 6.890575 7.704414 4.361554 7.829186 5.928449 4.484333 5.830720 3.583054 3.918879 2.926183 2.169911 3.993994 3.366326 1.082923 3.726412 5.921073 7.607563 7.616239 8.324699 8.354534 8.671583 8.334240 7.420692 6.626161 5.493290 5.237165 6.525796 2.869254 3.350813 4.419953 2.233928 3.625734 3.858135 4.549181 4.813406 4.302275 0.000000 6.186180 5.034223 5.316137 4.608854 3.256696 2.047729 5.496707 4.836047 6.968599 4.705331 5.774814 3.341051 4.785785 5.173867 4.972260 5.112721 5.630272 3.364771 5.685196 2.156238 3.727279 1.083265 5.579726 5.164985 7.523012 7.525245 7.188691 6.796084 5.685279 5.857734 3.267471 2.813148 3.306289 5.660408 5.340451 4.276057 5.894135 5.773665 6.574053 4.934482 6.644588 5.868474 2.495104 4.806690 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:2.2361,-2.8126,-.1845;-1.8847,-1.0697,.1291;-1.8254,-1.8598,-.9781;2.4627,-.6034,.3182;1.9026,2.9963,.8794;1.2491,3.3705,-.2284;-3.1617,-.4342,.5048;-3.5735,.6091,-.5618;-4.22,-1.5029,.7759;-.6648,-.8519,.6801;-4.7829,1.421,-.0806;-2.4084,1.5434,-.912;.2431,-1.5582,-.1143;-.5441,-2.171,-1.113;-.4567,-.0482,1.9181;1.7019,-1.7081,-.0062;3.9144,-.7951,.5621;2.0226,.7244,.0874;4.731,-.7048,-.7226;1.3694,1.1177,-1.0666;2.2691,1.7296,1.0374;.9925,2.4565,-1.1628;-2.9551,.1021,1.4322;-3.8603,.0575,-1.4644;-3.8422,-2.2411,1.4873;-5.1141,-1.0493,1.2053;-4.5026,-2.0185,-.1445;-5.6629,.797,.0885;-5.0499,2.1751,-.8261;-4.5505,1.9427,.8545;-2.7332,2.3014,-1.63;-1.5709,1.0028,-1.3565;-2.0397,2.0608,-.0202;-.2114,-2.8005,-1.925;.5298,-.2489,2.3331;-.5334,1.0228,1.7113;-1.1999,-.3004,2.6772;4.2355,-.037,1.2759;4.0363,-1.7659,1.0386;4.6104,.2745,-1.1934;5.7908,-.8463,-.4946;4.4237,-1.4739,-1.4344;1.1484,.4238,-1.8661;2.7729,1.5028,1.9688;.4672,2.8179,-2.0385; 0.4529818 0.2170223 0.1682393 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= 1.41D-06 NBF= 622 NBsUse= 621 1.00D-06 EigRej= 5.98D-07 NBFU= 621 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 -972.842187599944 -972.842187600 1 9.685681265114e+02 -6.084886985085e+03 2.231513274830e+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 3.8925 318.52 0.0080 0.000 78 82 0.21023 79 82 0.15524 80 82 0.50641 81 82 -0.40686 -972.699139623 2 Singlet-A 4.1655 297.65 0.0430 0.000 78 82 0.13797 79 82 0.10838 80 82 0.36466 81 82 0.56954 3 Singlet-A 4.5053 275.20 0.0078 0.000 78 83 0.19398 79 83 0.16080 80 83 0.52478 81 83 -0.37502 4 Singlet-A 4.5452 272.78 0.0154 0.000 78 82 0.12620 79 82 0.63920 80 82 -0.25346 5 Singlet-A 4.5919 270.01 0.0834 0.000 77 82 0.14562 78 82 0.60871 79 82 -0.19959 80 82 -0.19009 6 Singlet-A 4.8501 255.63 0.0912 0.000 75 82 -0.11848 78 83 0.22778 80 83 0.28801 81 83 0.56240 7 Singlet-A 5.0589 245.08 0.0122 0.000 77 82 0.47748 77 83 -0.10548 77 84 0.18484 78 82 -0.10894 78 83 -0.25364 79 83 0.10840 79 84 -0.12246 80 84 -0.17741 81 84 -0.23603 8 Singlet-A 5.1884 238.97 0.0019 0.000 78 83 0.40936 79 83 0.38839 80 83 -0.34261 81 83 -0.10123 81 84 -0.15643 9 Singlet-A 5.2747 235.06 0.0084 0.000 77 82 -0.22415 78 83 -0.36779 79 83 0.52754 10 Singlet-A 5.3780 230.54 0.1883 0.000 77 82 0.23412 79 83 0.13107 81 84 0.61429 PT15130.700S 2024-08-22T00:57:37.000 -19.10988 -14.38996 -14.36716 -14.35803 -14.35464 -14.33538 -10.29726 -10.24894 -10.22630 -10.22274 -10.22073 -10.21342 -10.20724 -10.20371 -10.19781 -10.17897 -10.17236 -10.17209 -10.15752 -10.15599 -10.15095 -10.14871 -1.06048 -1.05370 -1.02875 -0.96350 -0.86160 -0.83887 -0.82423 -0.82166 -0.78988 -0.76097 -0.73415 -0.71579 -0.68734 -0.67877 -0.67043 -0.65554 -0.64298 -0.61452 -0.58945 -0.58201 -0.54236 -0.53360 -0.52875 -0.50992 -0.50377 -0.48824 -0.47886 -0.46434 -0.45037 -0.44715 -0.44404 -0.44201 -0.43775 -0.43101 -0.42530 -0.42152 -0.41527 -0.41199 -0.39879 -0.39200 -0.38682 -0.38217 -0.37742 -0.37486 -0.37392 -0.35956 -0.35172 -0.33793 -0.33482 -0.32762 -0.32535 -0.32367 -0.30536 -0.30237 -0.29000 -0.26614 -0.25902 -0.25651 -0.24629 -0.06751 -0.04356 -0.02260 0.00174 0.00542 0.01502 0.01703 0.01921 0.02920 0.03110 0.03385 0.04176 0.04267 0.04557 0.05158 0.05471 0.06073 0.06376 0.06721 0.06952 0.07141 0.07570 0.07867 0.07955 0.08200 0.08899 0.09301 0.09581 0.09691 0.10105 0.10371 0.10758 0.10936 0.11181 0.11538 0.12045 0.12615 0.12848 0.12931 0.13501 0.13666 0.13882 0.14258 0.14534 0.15009 0.15553 0.16028 0.16248 0.16272 0.16782 0.16952 0.17025 0.17297 0.17535 0.17990 0.18178 0.18450 0.18688 0.19066 0.19308 0.19552 0.19722 0.20003 0.20110 0.20588 0.20689 0.20854 0.21176 0.21715 0.21915 0.22070 0.22728 0.22836 0.23119 0.23292 0.23497 0.24017 0.24089 0.24335 0.24428 0.24890 0.25142 0.25277 0.25492 0.26097 0.26391 0.26548 0.26784 0.26935 0.27329 0.27706 0.28280 0.28407 0.28545 0.28599 0.28899 0.29415 0.29584 0.29989 0.30167 0.30376 0.30741 0.30988 0.31333 0.31658 0.32134 0.32327 0.32490 0.32882 0.33346 0.33390 0.33941 0.34591 0.34640 0.35136 0.35368 0.36104 0.36541 0.37126 0.37895 0.38229 0.38484 0.38837 0.39317 0.39468 0.40095 0.40665 0.42107 0.42748 0.42943 0.43311 0.44278 0.44932 0.45176 0.45647 0.46619 0.46738 0.47302 0.48085 0.48997 0.49990 0.50657 0.51436 0.52349 0.52884 0.53286 0.53904 0.55308 0.55880 0.56163 0.56317 0.57384 0.57646 0.57898 0.59263 0.59570 0.60178 0.60937 0.61603 0.62017 0.62796 0.63081 0.63566 0.64637 0.64771 0.65577 0.65802 0.66714 0.67149 0.67553 0.67834 0.68569 0.69121 0.69311 0.70068 0.70185 0.70770 0.71306 0.71742 0.72227 0.72462 0.73064 0.73362 0.73838 0.74356 0.74651 0.75053 0.75873 0.76075 0.76383 0.76577 0.76986 0.78280 0.78469 0.79174 0.79717 0.80509 0.81124 0.81717 0.82087 0.82551 0.83355 0.83875 0.84802 0.85319 0.86724 0.87633 0.87973 0.89199 0.90120 0.90962 0.91456 0.91939 0.92349 0.93688 0.94245 0.94980 0.95570 0.96119 0.96897 0.97500 0.98640 0.99210 1.00189 1.00711 1.01055 1.01501 1.02806 1.03859 1.04684 1.06602 1.07739 1.08525 1.09551 1.10505 1.11548 1.12280 1.13569 1.14287 1.14675 1.14978 1.15614 1.17590 1.18678 1.20557 1.21125 1.21712 1.22905 1.23571 1.23917 1.24620 1.27175 1.27730 1.28981 1.29476 1.30591 1.31918 1.33026 1.33337 1.34058 1.36361 1.37368 1.37494 1.39728 1.40572 1.41713 1.43591 1.44332 1.45782 1.46743 1.47603 1.48987 1.49681 1.50649 1.51150 1.51566 1.53037 1.53657 1.54518 1.55280 1.55554 1.55746 1.56368 1.57219 1.57953 1.58877 1.59110 1.59701 1.60120 1.60358 1.61512 1.61673 1.61977 1.62786 1.63394 1.63995 1.64886 1.65558 1.65993 1.67231 1.67580 1.68310 1.68809 1.69196 1.69554 1.70663 1.71437 1.72581 1.73015 1.73451 1.73997 1.75298 1.75495 1.76747 1.77070 1.78085 1.78749 1.79609 1.80175 1.80542 1.82162 1.82597 1.82647 1.83325 1.83958 1.84927 1.85510 1.86481 1.87509 1.89787 1.90576 1.91031 1.92444 1.94092 1.96257 1.97148 1.97296 1.99431 2.00465 2.01378 2.02091 2.02517 2.03410 2.04408 2.05040 2.05843 2.07397 2.07690 2.08347 2.09373 2.10275 2.10757 2.11497 2.13584 2.14828 2.15285 2.16028 2.17697 2.18429 2.20430 2.21202 2.21694 2.22404 2.24268 2.25179 2.28523 2.29065 2.29487 2.30532 2.32286 2.33121 2.34664 2.35332 2.36980 2.38460 2.40057 2.40804 2.41945 2.42710 2.45063 2.46062 2.47850 2.48153 2.48885 2.49169 2.49845 2.50353 2.51088 2.51603 2.52487 2.52683 2.54859 2.55125 2.55425 2.56196 2.56891 2.57740 2.58601 2.59474 2.61167 2.61427 2.61591 2.62898 2.63475 2.65229 2.66148 2.67909 2.68223 2.69302 2.69938 2.70589 2.71423 2.72080 2.72509 2.72750 2.73566 2.74828 2.74944 2.75547 2.76164 2.76949 2.78666 2.79933 2.80302 2.81647 2.82031 2.83867 2.84005 2.85365 2.86994 2.87719 2.88833 2.90006 2.90812 2.91397 2.92512 2.93080 2.94150 2.94523 2.95181 2.95707 2.96759 2.97812 2.99045 3.00381 3.01071 3.01699 3.04349 3.04992 3.08393 3.08584 3.12685 3.13751 3.14909 3.16182 3.17347 3.19814 3.26465 3.28047 3.29661 3.30540 3.33450 3.36156 3.37303 3.39331 3.44245 3.47584 3.50229 3.53719 3.54694 3.57641 3.62373 3.62875 3.68529 3.72720 3.75021 3.77263 3.79876 3.80225 3.81907 3.82412 3.82985 3.83224 3.83680 3.84849 3.85603 3.85994 3.86395 3.87822 3.88934 3.94956 3.95651 3.96486 3.99942 4.01655 4.03271 4.04634 4.06700 4.13180 4.14469 4.24017 4.27055 4.27298 4.29548 4.31236 4.36197 4.39172 4.58424 4.61739 4.65996 4.88312 5.01926 5.07524 5.11558 5.24239 5.45483 5.54879 5.77263 23.73871 23.77286 23.84232 23.86624 23.88234 23.91336 23.96922 23.98257 23.98693 24.00008 24.00984 24.01093 24.02141 24.04796 24.11758 24.12574 35.54620 35.55873 35.58366 35.60388 35.61156 50.02733 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 -0.450249 0.679567 -0.448210 0.317220 -0.055696 -0.070193 -0.343610 0.374571 -0.576617 0.250678 -0.637893 -0.640721 0.252782 -0.270086 -0.778340 -0.043718 -0.180610 -0.270899 -0.427007 0.704333 -0.490579 -0.956484 0.174703 0.162927 0.160724 0.164912 0.180897 0.151578 0.154405 0.156626 0.157589 0.163231 0.164580 0.169526 0.198630 0.219949 0.205263 0.187498 0.184260 0.158622 0.165751 0.159759 0.210582 0.198170 0.211581 -0.00000 -1.3805 1.4408 1.7013 2.6223 -119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298 22.5967 -40.1971 17.6004 -3.8479 -4.1824 -9.1298 26.7343 -58.5533 3.7679 -69.4915 14.6519 34.8202 8.9558 -1.6770 -17.9872 -0.3446 -5616.5594 -3212.9529 -755.9633 -27.6326 27.3107 -96.6107 -81.8578 -8.6927 -20.4787 -1621.4187 -1114.9470 -540.5458 -53.4826 -30.7714 -25.2214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Dimpropyridaz CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8421876 RMSD=3.947e-09 PG=C01 [X(C16H23N5O1)] 0 1.9459741493 -2.7890998966 -1.00166734 0 -2.0289896788 -0.8115202914 -0.3648088832 0 -1.9119330255 -1.1486221865 -1.6787318725 0 2.2941987049 -0.9539120282 0.3003265101 0 1.9696215448 2.237791287 2.1153648093 0 1.4752233406 3.0607105907 1.1812278238 0 -3.2838655435 -0.2112749028 0.1257462522 0 -3.4891699361 1.1875674942 -0.5042936108 0 -4.4489680849 -1.1749201423 -0.0971867949 0 -0.8638780033 -0.9512638345 0.3150024086 0 -4.6743725003 1.9049991555 0.1544384031 0 -2.2204558777 2.0430792921 -0.3966068088 0 0.06589586 -1.4226545926 -0.6163186888 0 -0.6531355775 -1.536605878 -1.8257341055 0 -0.7294357109 -0.6799536728 1.774599359 0 1.4868012693 -1.769942714 -0.4654957267 0 3.6896409379 -1.3881670995 0.5607820842 0 1.99165177 0.4089423003 0.5475893448 0 4.647959583 -0.9347548092 -0.5353312542 0 1.504120814 1.2661622174 -0.4223009683 0 2.2123880628 0.9663477466 1.8181184121 0 1.2501652105 2.5831351765 -0.0417474657 0 -3.1382182444 -0.0747561568 1.1983565736 0 -3.7181553138 1.0372211194 -1.5654971383 0 -4.213294938 -2.1589615996 0.3148349619 0 -5.3452612687 -0.8067622974 0.4035064194 0 -4.6689450721 -1.2858876199 -1.1612216772 0 -5.6154434891 1.368912642 0.0150789483 0 -4.7952298749 2.9032521757 -0.2751365994 0 -4.5052315005 2.0222228677 1.2306756726 0 -2.4012262687 3.0417553888 -0.8034681283 0 -1.3856204797 1.6065320248 -0.9476706163 0 -1.9118391094 2.1560807387 0.6479207327 0 -0.2848960363 -1.8637571783 -2.7867318852 0 0.1855261918 -1.1303910571 2.156148441 0 -0.6955546316 0.3944503837 1.9751500966 0 -1.5700156835 -1.10148566 2.3293969629 0 3.9903146619 -0.9824885217 1.5263823412 0 3.6788434249 -2.4727051831 0.6503922182 0 4.6600921292 0.1555089875 -0.6163518737 0 5.6610226423 -1.2712460687 -0.299555291 0 4.3598449197 -1.3528880116 -1.5022089682 0 1.3173525166 0.9393195052 -1.4360263439 0 2.5899081475 0.3610253617 2.6328489517 0 0.8560483395 3.2953694706 -0.7564903232 Gaussian 16 22-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.946,-2.7891,-1.0017;-2.029,-.8115,-.3648;-1.9119,-1.1486,-1.6787;2.2942,-.9539,.3003;1.9696,2.2378,2.1154;1.4752,3.0607,1.1812;-3.2839,-.2113,.1257;-3.4892,1.1876,-.5043;-4.449,-1.1749,-.0972;-.8639,-.9513,.315;-4.6744,1.905,.1544;-2.2205,2.0431,-.3966;.0659,-1.4227,-.6163;-.6531,-1.5366,-1.8257;-.7294,-.68,1.7746;1.4868,-1.7699,-.4655;3.6896,-1.3882,.5608;1.9917,.4089,.5476;4.648,-.9348,-.5353;1.5041,1.2662,-.4223;2.2124,.9663,1.8181;1.2502,2.5831,-.0417;-3.1382,-.0748,1.1984;-3.7182,1.0372,-1.5655;-4.2133,-2.159,.3148;-5.3453,-.8068,.4035;-4.6689,-1.2859,-1.1612;-5.6154,1.3689,.0151;-4.7952,2.9033,-.2751;-4.5052,2.0222,1.2307;-2.4012,3.0418,-.8035;-1.3856,1.6065,-.9477;-1.9118,2.1561,.6479;-.2849,-1.8638,-2.7867;.1855,-1.1304,2.1561;-.6956,.3945,1.9751;-1.57,-1.1015,2.3294;3.9903,-.9825,1.5264;3.6788,-2.4727,.6504;4.6601,.1555,-.6164;5.661,-1.2712,-.2996;4.3598,-1.3529,-1.5022;1.3174,.9393,-1.436;2.5899,.361,2.6328;.856,3.2954,-.7565; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimpropyridaz CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1912.0104337668 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 -0.0558127964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.485170 0.000000 4.246532 1.361519 0.000000 2.276920 4.376373 4.652540 0.000000 5.914904 5.607000 6.397611 3.686012 0.000000 6.261543 5.446459 6.113156 4.190931 1.339492 0.000000 5.938642 1.475009 2.452949 5.629990 6.128265 5.871018 0.000000 6.752929 2.479503 3.053648 6.219381 6.145241 5.567302 1.547857 0.000000 6.657248 2.461702 2.989736 6.758488 7.598702 7.393981 1.528324 2.582304 0.000000 3.606457 1.356155 2.261050 3.158112 4.630345 4.724159 2.537665 3.483964 3.615632 0.000000 8.197569 3.827159 4.507348 7.533634 6.935318 6.340938 2.532380 1.534060 3.098391 4.764860 0.000000 6.408993 2.861190 3.453403 5.463495 4.889240 4.145260 2.546724 1.533992 3.925741 3.363448 2.518814 0.000000 2.355920 2.196654 2.261774 2.454647 4.948245 5.031694 3.638544 4.411837 4.551359 1.397873 5.842730 4.157762 0.000000 3.000533 2.133782 1.325410 3.680550 6.054518 5.891269 3.533485 4.148544 4.186530 2.229303 5.651201 4.160895 1.411622 0.000000 4.394766 2.506635 3.680142 3.375041 3.989269 4.382372 3.076278 4.036969 4.193268 1.490673 4.986926 3.788428 2.626908 3.701632 0.000000 1.239758 3.645476 3.661881 1.379957 4.791230 5.103630 5.053541 5.788667 5.976877 2.608660 7.200665 5.318612 1.470486 2.546375 3.334338 0.000000 2.728413 5.821682 6.037420 1.484478 4.303809 5.008105 7.085487 7.700917 8.167947 4.581029 8.998154 6.900673 3.810287 4.957540 4.637150 2.459980 0.000000 3.553837 4.299716 4.756100 1.417761 2.408961 2.774900 5.328574 5.634902 6.663778 3.171484 6.843145 4.615600 2.901373 4.051262 3.177352 2.455352 2.472437 0.000000 3.310104 6.680263 6.662229 2.497775 4.925925 5.382989 7.992140 8.409405 9.110639 5.577069 9.769640 7.487448 4.608678 5.488987 5.858078 3.270373 1.524933 3.167682 0.000000 4.120200 4.099139 4.367977 2.464781 2.756901 2.406770 5.040634 4.994582 6.442348 3.326862 6.238150 3.804830 3.055466 3.805113 3.688158 3.036462 3.576089 1.383185 3.839340 0.000000 4.703781 5.090704 5.806125 2.449037 1.328104 2.309848 5.870240 6.160381 7.254453 3.924284 7.146773 5.070943 4.030043 5.268175 3.371428 3.637122 3.050723 1.404873 3.883932 2.368757 0.000000 5.501500 4.730847 5.157964 3.703745 2.300003 1.332065 5.328622 4.962142 6.826871 4.133815 5.966448 3.530269 4.216512 4.876210 4.226782 4.380051 4.699503 2.371547 4.915708 1.394178 2.645558 0.000000 6.169018 2.053459 3.306751 5.575888 5.681444 5.578108 1.091029 2.148405 2.146359 2.592528 2.714584 2.805606 3.921253 4.178249 2.549618 5.199314 6.982207 5.193556 8.023081 5.096656 5.486072 5.278272 0.000000 6.858644 2.777189 2.837811 6.602599 6.880474 6.213710 2.146545 1.095989 2.753832 3.954396 2.150713 2.149688 4.612046 4.010817 4.799727 6.015126 8.079543 6.120602 8.656894 5.350839 6.828266 5.421796 3.035080 0.000000 6.329838 2.654939 3.208015 6.618144 7.797551 7.768839 2.166351 3.520594 1.092539 3.560495 4.093177 4.704753 4.440796 4.200488 4.056557 5.766398 7.944244 6.719350 8.985727 6.705497 7.301837 7.243206 2.506055 3.741176 0.000000 7.685460 3.404113 4.029929 7.641574 8.106002 7.879163 2.163587 2.871677 1.090677 4.484586 2.804599 4.304206 5.540757 5.245782 4.816827 6.954133 9.054956 7.438346 10.038041 7.203680 7.890698 7.428951 2.457368 3.150353 1.765688 0.000000 6.785445 2.797975 2.808518 7.122619 8.198957 7.882309 2.174747 2.818050 1.092188 4.095088 3.451485 4.202589 4.768054 4.078132 4.950347 6.213820 8.534736 7.082092 9.344503 6.720543 7.829545 7.159499 3.062282 2.542494 1.774435 1.770689 0.000000 8.688951 4.214410 4.787793 8.248595 7.918293 7.382387 2.818776 2.196286 2.800777 5.296277 1.091982 3.485674 6.361535 6.037808 5.582727 7.779797 9.720282 7.685897 10.533151 7.133727 8.042882 6.972385 3.101769 2.491574 3.808119 2.226530 3.054097 0.000000 8.852940 4.632457 5.167317 8.091284 7.205592 6.439284 3.484998 2.168382 4.096712 5.537245 1.093458 2.717373 6.516166 6.266868 5.794089 7.831916 9.545055 7.277377 10.196658 6.510264 7.565714 6.058362 3.712870 2.511412 5.129593 3.811469 4.283688 1.763852 0.000000 8.351661 4.087474 5.024351 7.480319 6.538568 6.070152 2.775088 2.176959 3.462385 4.789524 1.095736 2.805117 6.014464 6.070053 4.674852 7.291226 8.901430 6.728950 9.779745 6.278238 6.825421 5.921003 2.503416 3.067295 4.290256 3.064803 4.085532 1.771175 1.768554 0.000000 7.275734 3.895987 4.308684 6.263444 5.316978 4.355025 3.496383 2.170516 4.740510 4.422513 2.716062 1.093420 5.104182 5.006220 4.826224 6.195436 7.654022 5.296644 8.097873 4.306943 5.697848 3.758086 3.776652 2.516575 5.619755 4.993518 4.898881 3.714783 2.455518 3.099036 0.000000 5.515797 2.569169 2.898677 4.653433 4.586755 3.851139 2.839010 2.190213 4.224204 2.899807 3.481324 1.091419 3.375302 3.344674 3.615155 4.459135 6.082921 3.882781 6.559897 2.956767 4.583131 2.953272 3.240951 2.479222 4.875306 4.829951 4.380858 4.344508 3.709342 3.827527 1.764119 0.000000 6.485266 3.137834 4.041581 5.242483 4.150398 3.546120 2.785587 2.180273 4.252973 3.296156 2.817474 1.095012 4.279846 4.619441 3.272701 5.310754 6.629168 4.277827 7.347401 3.688646 4.449053 3.264397 2.604538 3.068199 4.901758 4.541648 4.766736 3.838855 3.118372 2.661429 1.769307 1.767716 0.000000 3.003248 3.164613 2.094357 4.124255 6.777618 6.564534 4.495225 4.978702 5.004762 3.284603 6.490109 4.972169 2.242392 1.079882 4.733366 2.921618 5.218140 4.633091 5.501356 4.311323 5.954038 5.446669 5.217557 4.657720 5.013899 6.074714 4.711274 6.834840 7.026777 7.003687 5.698793 4.078805 5.531987 0.000000 3.977725 3.370606 4.371038 2.814555 3.811733 4.492118 4.123589 5.094534 5.153449 2.126771 6.069518 4.730351 2.790395 4.089469 1.088866 2.995891 3.858816 2.866897 5.214945 3.759064 2.935770 4.444601 3.616491 5.812738 4.878321 5.810860 5.881753 6.669479 6.854878 5.727013 5.732140 4.426392 4.180262 5.019082 0.000000 5.096480 2.950902 4.148675 3.682627 3.243567 3.528673 3.238294 3.818503 4.565700 2.143681 4.629011 3.266272 3.255363 4.263508 1.093486 3.924796 4.940456 3.042896 6.051648 3.368416 2.967803 3.555846 2.605795 4.699516 4.653070 5.052994 5.333685 5.384864 5.307091 4.209219 4.199793 3.238551 2.518775 5.286176 1.770369 0.000000 5.128959 2.748360 4.022962 4.367042 4.870894 5.283526 2.930159 4.117368 3.765909 2.139856 4.838019 4.212180 3.384759 4.277279 1.091817 4.195520 5.556453 4.259308 6.848188 4.756881 4.340958 5.210775 2.189220 4.935461 3.487641 4.248340 4.671379 5.274886 5.763985 4.424956 5.260437 4.255177 3.681840 5.329856 1.764307 1.768615 0.000000 3.719437 6.311724 6.718399 2.093045 3.847116 4.774126 7.447835 8.048321 8.596191 5.003159 9.235617 7.171166 4.492881 5.753726 4.735946 3.294729 1.089662 2.624646 2.164587 3.877494 2.654072 4.762470 7.193578 8.547482 8.375628 9.404505 9.071827 10.004185 9.773957 9.016099 7.904084 6.459462 6.742235 6.136531 3.859391 4.904562 5.619276 0.000000 2.415004 6.030715 6.199580 2.084831 5.220763 5.979667 7.339526 8.130886 8.264650 4.802456 9.443859 7.502683 3.969956 5.076763 4.889859 2.558150 1.088287 3.340820 2.170350 4.456368 3.916779 5.651465 7.247258 8.482060 7.905497 9.179912 8.624155 10.076975 10.078067 9.355223 8.336080 6.696475 7.258195 5.281654 4.033903 5.395454 5.678893 1.756451 0.000000 4.023136 6.763301 6.783872 2.769218 4.363119 4.670640 7.986971 8.215119 9.220334 5.710220 9.528225 7.138148 4.857699 5.705808 5.954969 3.714821 2.170335 2.922253 1.093337 3.351322 3.546175 4.225061 8.009983 8.477814 9.217423 10.103127 9.455445 10.366180 9.852392 9.534112 7.630704 6.226225 6.985052 5.765492 5.418675 5.954488 7.005121 2.516933 3.078149 0.000000 4.074117 7.704018 7.698495 3.434540 5.636632 6.203183 9.017508 9.477009 10.112475 6.561585 10.821970 8.550548 5.606131 6.501402 6.744605 4.207179 2.154112 4.123708 1.093212 4.871688 4.624332 5.863308 9.005663 9.741694 9.933160 11.038493 10.365853 11.585686 11.258785 10.795428 9.157279 7.639165 8.366153 6.472331 6.002615 6.953769 7.695981 2.491725 2.504983 1.771398 0.000000 2.853072 6.511833 6.277586 2.770417 5.629652 5.916226 7.898090 8.310041 8.921936 5.545344 9.745532 7.487009 4.384936 5.026768 6.090246 3.082708 2.169412 3.593613 1.092107 4.022535 4.584212 5.224494 8.071408 8.424412 8.800576 9.905508 9.035475 10.450681 10.170341 9.871657 8.094023 6.486606 7.501329 4.846092 5.555000 6.379834 7.064535 3.073453 2.520207 1.774867 1.773726 0.000000 3.805909 3.925679 3.853140 2.748359 3.837169 3.372720 4.993417 4.902286 6.285933 3.376118 6.273985 3.848996 2.795887 3.188244 4.137572 2.882836 3.877137 2.161183 3.926366 1.081364 3.375097 2.156538 5.274508 5.038123 6.576695 7.129033 6.392404 7.096049 6.524443 6.495111 4.318356 2.826610 4.031256 3.499835 4.297494 3.998100 5.165287 4.428763 4.644534 3.529891 5.004562 3.809902 0.000000 4.852592 5.629834 6.413684 2.693913 2.043232 3.261599 6.412044 6.890575 7.704414 4.361554 7.829186 5.928449 4.484333 5.830720 3.583054 3.918879 2.926183 2.169911 3.993994 3.366326 1.082923 3.726412 5.921073 7.607563 7.616239 8.324699 8.354534 8.671583 8.334240 7.420692 6.626161 5.493290 5.237165 6.525796 2.869254 3.350813 4.419953 2.233928 3.625734 3.858135 4.549181 4.813406 4.302275 0.000000 6.186180 5.034223 5.316137 4.608854 3.256696 2.047729 5.496707 4.836047 6.968599 4.705331 5.774814 3.341051 4.785785 5.173867 4.972260 5.112721 5.630272 3.364771 5.685196 2.156238 3.727279 1.083265 5.579726 5.164985 7.523012 7.525245 7.188691 6.796084 5.685279 5.857734 3.267471 2.813148 3.306289 5.660408 5.340451 4.276057 5.894135 5.773665 6.574053 4.934482 6.644588 5.868474 2.495104 4.806690 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:2.2361,-2.8126,-.1845;-1.8847,-1.0697,.1291;-1.8254,-1.8598,-.9781;2.4627,-.6034,.3182;1.9026,2.9963,.8794;1.2491,3.3705,-.2284;-3.1617,-.4342,.5048;-3.5735,.6091,-.5618;-4.22,-1.5029,.7759;-.6648,-.8519,.6801;-4.7829,1.421,-.0806;-2.4084,1.5434,-.912;.2431,-1.5582,-.1143;-.5441,-2.171,-1.113;-.4567,-.0482,1.9181;1.7019,-1.7081,-.0062;3.9144,-.7951,.5621;2.0226,.7244,.0874;4.731,-.7048,-.7226;1.3694,1.1177,-1.0666;2.2691,1.7296,1.0374;.9925,2.4565,-1.1628;-2.9551,.1021,1.4322;-3.8603,.0575,-1.4644;-3.8422,-2.2411,1.4873;-5.1141,-1.0493,1.2053;-4.5026,-2.0185,-.1445;-5.6629,.797,.0885;-5.0499,2.1751,-.8261;-4.5505,1.9427,.8545;-2.7332,2.3014,-1.63;-1.5709,1.0028,-1.3565;-2.0397,2.0608,-.0202;-.2114,-2.8005,-1.925;.5298,-.2489,2.3331;-.5334,1.0228,1.7113;-1.1999,-.3004,2.6772;4.2355,-.037,1.2759;4.0363,-1.7659,1.0386;4.6104,.2745,-1.1934;5.7908,-.8463,-.4946;4.4237,-1.4739,-1.4344;1.1484,.4238,-1.8661;2.7729,1.5028,1.9688;.4672,2.8179,-2.0385; 0.4529818 0.2170223 0.1682393 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= 1.80D-06 NBF= 1065 NBsUse= 1062 1.00D-06 EigRej= 9.07D-07 NBFU= 1062 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= 1182 1182 1182 1182 1182 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.848230765444 -972.906436449568 -0.058205684124 -972.906490014689 -0.000053565121 -972.906679068306 -0.000189053617 -972.906702891163 -0.000023822857 -972.906706734254 -0.000003843091 -972.906706921293 -0.000000187039 -972.906706957732 -0.000000036439 -972.906706960437 -0.000000002705 -972.906706960988 -0.000000000551 -972.906706961142 -0.000000000155 -972.906706961 11 9.682970899874e+02 -6.085036318521e+03 2.231869125428e+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. PT15286.200S 2024-08-22T01:31:18.000 -19.10839 -14.38863 -14.36538 -14.35648 -14.35308 -14.33405 -10.29377 -10.24614 -10.22411 -10.22009 -10.21829 -10.21184 -10.20549 -10.20112 -10.19583 -10.17693 -10.17133 -10.17049 -10.15626 -10.15468 -10.14982 -10.14754 -1.05662 -1.04991 -1.02447 -0.96049 -0.85927 -0.83562 -0.82148 -0.81912 -0.78841 -0.75955 -0.73302 -0.71429 -0.68499 -0.67787 -0.66797 -0.65377 -0.64158 -0.61259 -0.58834 -0.57944 -0.54115 -0.53104 -0.52687 -0.50829 -0.50206 -0.48679 -0.47804 -0.46256 -0.44917 -0.44602 -0.44282 -0.44106 -0.43654 -0.42961 -0.42389 -0.42029 -0.41463 -0.41085 -0.39830 -0.39083 -0.38608 -0.38152 -0.37676 -0.37444 -0.37335 -0.35905 -0.35125 -0.33730 -0.33391 -0.32715 -0.32503 -0.32246 -0.30409 -0.30142 -0.28880 -0.26526 -0.25816 -0.25571 -0.24542 -0.06635 -0.04271 -0.02162 0.00148 0.00483 0.01403 0.01591 0.01804 0.02813 0.02984 0.03268 0.04055 0.04179 0.04418 0.05029 0.05357 0.05932 0.06282 0.06603 0.06795 0.06994 0.07363 0.07710 0.07829 0.08022 0.08727 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1.02749 1.03151 1.03602 1.04103 1.04525 1.05179 1.05792 1.06315 1.06765 1.06963 1.07229 1.08292 1.08461 1.09068 1.09401 1.10159 1.10517 1.11258 1.11667 1.12020 1.12282 1.13154 1.13237 1.13825 1.14554 1.14665 1.15185 1.15549 1.15707 1.16517 1.17231 1.17648 1.18135 1.18432 1.18710 1.18959 1.19290 1.19394 1.20052 1.20495 1.21143 1.21308 1.21775 1.22199 1.22677 1.23162 1.23903 1.24060 1.24381 1.24705 1.25064 1.26077 1.26675 1.27334 1.27454 1.27917 1.28621 1.28846 1.29506 1.29872 1.30200 1.30570 1.31270 1.31744 1.32758 1.32874 1.33949 1.34512 1.34987 1.35283 1.35469 1.35896 1.36489 1.36755 1.37539 1.37900 1.38130 1.38517 1.39219 1.39456 1.40171 1.40813 1.40891 1.41725 1.42183 1.42731 1.42935 1.43292 1.43744 1.44099 1.45245 1.45291 1.46019 1.46273 1.47039 1.47321 1.48996 1.49244 1.49674 1.49948 1.50436 1.50985 1.51235 1.52156 1.52436 1.52930 1.54142 1.54957 1.55061 1.55537 1.55718 1.56705 1.57233 1.57263 1.57834 1.59145 1.59478 1.60167 1.60269 1.60879 1.61022 1.61901 1.62098 1.62911 1.62980 1.63968 1.64631 1.65792 1.66800 1.67020 1.67877 1.67929 1.69034 1.69690 1.70197 1.71298 1.71787 1.72039 1.73114 1.73426 1.73759 1.74946 1.75593 1.76445 1.77054 1.78361 1.78664 1.79346 1.79992 1.81917 1.83062 1.83217 1.85521 1.86231 1.87276 1.87448 1.88358 1.89065 1.89665 1.89964 1.90991 1.91500 1.92660 1.93455 1.93813 1.94797 1.96020 1.97162 1.98260 1.98437 2.00178 2.00698 2.01547 2.02496 2.03072 2.03853 2.04471 2.05489 2.06559 2.06759 2.08416 2.08691 2.09458 2.10673 2.11120 2.12232 2.12607 2.13181 2.13651 2.14030 2.15024 2.16277 2.16494 2.17148 2.17721 2.18713 2.19889 2.20749 2.21449 2.21890 2.22535 2.23581 2.24210 2.25456 2.26522 2.26853 2.27897 2.28379 2.28970 2.30231 2.31033 2.31773 2.33509 2.34687 2.35639 2.36544 2.37115 2.37286 2.39181 2.39518 2.41657 2.42256 2.43765 2.44291 2.45400 2.47200 2.48674 2.49471 2.52464 2.52985 2.53445 2.54451 2.56103 2.56879 2.57834 2.60166 2.61111 2.62306 2.63596 2.66612 2.67054 2.68796 2.71648 2.72703 2.73296 2.74361 2.74904 2.75411 2.76657 2.78293 2.79046 2.79267 2.81130 2.81653 2.82435 2.83741 2.84327 2.85346 2.86452 2.86958 2.87511 2.88304 2.88706 2.89210 2.91024 2.91772 2.92366 2.92826 2.93809 2.94717 2.95047 2.95199 2.96478 2.97106 2.97356 2.98359 2.98620 2.99503 3.00248 3.00453 3.01942 3.02681 3.03459 3.04070 3.04399 3.04993 3.06031 3.07023 3.07450 3.08040 3.08507 3.09356 3.10067 3.10982 3.12146 3.12649 3.13322 3.14362 3.14700 3.15516 3.16042 3.16234 3.16892 3.17228 3.17540 3.18553 3.19114 3.20297 3.20616 3.21555 3.22732 3.23784 3.24232 3.24307 3.25454 3.25827 3.26264 3.27040 3.27387 3.28288 3.29351 3.30123 3.31064 3.31395 3.31989 3.32511 3.33630 3.34317 3.34750 3.34969 3.35897 3.36282 3.36605 3.37110 3.38583 3.38875 3.39851 3.41085 3.41401 3.42112 3.42875 3.43605 3.44184 3.45126 3.45721 3.46281 3.47165 3.48226 3.48924 3.49400 3.50035 3.50647 3.51662 3.52397 3.53429 3.54186 3.55593 3.57000 3.57928 3.58844 3.60033 3.60216 3.61426 3.62326 3.62904 3.64609 3.64891 3.65821 3.66902 3.68759 3.70326 3.70955 3.71427 3.72198 3.72669 3.73496 3.74629 3.75245 3.76300 3.76598 3.78413 3.78848 3.79529 3.80286 3.81319 3.81999 3.83356 3.83828 3.84915 3.84998 3.85994 3.87951 3.88767 3.89816 3.91007 3.93386 3.93939 3.94302 3.95411 3.96312 3.97121 3.98095 3.98990 3.99494 4.00697 4.02880 4.03323 4.05198 4.05614 4.06808 4.07834 4.08983 4.09755 4.09868 4.12020 4.12616 4.14056 4.14463 4.15474 4.16385 4.17655 4.17926 4.18459 4.20612 4.21568 4.22563 4.24038 4.25206 4.25643 4.26421 4.27180 4.27575 4.28141 4.29356 4.30342 4.31687 4.32926 4.33535 4.34293 4.34425 4.34762 4.35191 4.35609 4.36263 4.37639 4.37904 4.38444 4.39335 4.40290 4.40969 4.41492 4.41927 4.43404 4.43421 4.43853 4.44581 4.45339 4.46148 4.46996 4.47497 4.48270 4.48645 4.49833 4.50005 4.51532 4.52260 4.52883 4.53318 4.54323 4.56040 4.56499 4.57680 4.58140 4.59028 4.60015 4.60197 4.61693 4.62364 4.62806 4.63852 4.65054 4.65426 4.65890 4.67234 4.67936 4.68778 4.68915 4.70569 4.70730 4.71612 4.72788 4.73693 4.74903 4.75649 4.77077 4.78439 4.79706 4.81763 4.83533 4.83898 4.84374 4.85235 4.85880 4.87594 4.87814 4.90632 4.91432 4.94784 4.96429 4.97980 4.98783 4.99945 5.02767 5.03801 5.06509 5.09881 5.11624 5.14099 5.15464 5.16128 5.18115 5.18737 5.21237 5.24387 5.26948 5.30528 5.35181 5.37178 5.38346 5.42305 5.45167 5.46482 5.47872 5.50965 5.52700 5.55861 5.57468 5.59468 5.64843 5.67269 5.69366 5.71888 5.73446 5.77559 5.78355 5.81462 5.81591 5.82631 5.83215 5.83624 5.84872 5.86146 5.86963 5.87373 5.89075 5.89564 5.89984 5.91798 5.94350 5.97065 6.00873 6.06343 6.10392 6.15298 6.19247 6.23042 6.28336 6.36072 6.45757 6.64858 6.80834 6.98631 7.07731 7.14633 7.17049 7.19768 7.23089 7.23342 7.24412 7.24554 7.25234 7.25731 7.26591 7.30056 7.30731 7.31804 7.33327 7.34230 7.35846 7.37387 7.39393 7.40649 7.41328 7.42736 7.43475 7.44502 7.46684 7.47403 7.49701 7.50534 7.52086 7.54365 7.55685 7.56895 7.58689 7.59327 7.62400 7.64503 7.69133 7.70074 7.71693 7.72561 7.74242 7.75358 7.76916 7.77193 7.80645 7.83761 7.84354 7.87562 7.90881 7.92993 7.94577 7.98549 7.99124 8.01782 8.02467 8.03828 8.06151 8.09477 8.10600 8.12479 8.15711 8.17397 8.20443 8.22449 8.24295 8.27771 8.28426 8.29727 8.30068 8.35018 8.36099 8.38926 8.41673 8.48490 8.50153 8.55492 8.63051 8.64673 8.69391 8.79223 8.84842 10.12769 10.22103 10.22850 10.42041 10.46537 10.51990 10.56602 10.59318 10.61114 10.66340 10.67870 10.81484 10.81786 10.82018 10.87080 10.92921 10.95571 11.01427 11.10736 11.29733 11.32754 11.42089 11.50376 11.95083 12.21118 14.42478 14.46831 14.66521 14.82616 15.10001 24.29239 24.31465 24.38157 24.42542 24.43464 24.49761 24.51075 24.52391 24.54108 24.74973 25.08546 25.10954 25.23883 25.30655 25.47436 25.64713 36.13851 36.14375 36.20644 36.23728 36.25640 50.44870 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 -0.876348 0.139682 -0.968577 -0.312035 -0.684612 -0.677036 -0.500780 0.382924 -0.303166 0.760902 -0.433230 -0.765659 0.037750 -0.233712 -0.566747 0.884820 -0.128286 0.598005 -0.356866 0.024765 0.209630 -0.081141 0.169263 0.126402 0.144594 0.163777 0.167664 0.156547 0.148069 0.154971 0.148967 0.173724 0.178495 0.191433 0.169794 0.173375 0.177142 0.175049 0.157633 0.175778 0.152869 0.162262 0.174371 0.203124 0.204416 -0.00000 -1.3864 1.4758 1.7236 2.6591 -119.0911 -180.8218 -123.9370 -3.6152 -3.9780 -8.9884 22.1922 -39.5385 17.3462 -3.6152 -3.9780 -8.9884 27.1400 -55.8514 3.9458 -68.1079 14.3544 34.3044 9.0943 -1.5629 -17.1740 -0.1829 -5621.3290 -3189.6558 -756.1499 -24.8214 29.7658 -92.0853 -79.7828 -7.9865 -20.0596 -1617.4460 -1113.3222 -539.2012 -51.6789 -29.4633 -24.2786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dimpropyridaz CONF37water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.906707 RMSD=6.080e-09 Dipole=-0.5681555,0.355078,0.8034991 Quadrupole=16.4883824,-18.4370838,1.9487014,-4.1264759,-4.9348036,-19.0469735 PG=C01 [X(C16H23N5O1)] 0 1.9459741493 -2.7890998966 -1.00166734 0 -2.0289896788 -0.8115202914 -0.3648088832 0 -1.9119330255 -1.1486221865 -1.6787318725 0 2.2941987049 -0.9539120282 0.3003265101 0 1.9696215448 2.237791287 2.1153648093 0 1.4752233406 3.0607105907 1.1812278238 0 -3.2838655435 -0.2112749028 0.1257462522 0 -3.4891699361 1.1875674942 -0.5042936108 0 -4.4489680849 -1.1749201423 -0.0971867949 0 -0.8638780033 -0.9512638345 0.3150024086 0 -4.6743725003 1.9049991555 0.1544384031 0 -2.2204558777 2.0430792921 -0.3966068088 0 0.06589586 -1.4226545926 -0.6163186888 0 -0.6531355775 -1.536605878 -1.8257341055 0 -0.7294357109 -0.6799536728 1.774599359 0 1.4868012693 -1.769942714 -0.4654957267 0 3.6896409379 -1.3881670995 0.5607820842 0 1.99165177 0.4089423003 0.5475893448 0 4.647959583 -0.9347548092 -0.5353312542 0 1.504120814 1.2661622174 -0.4223009683 0 2.2123880628 0.9663477466 1.8181184121 0 1.2501652105 2.5831351765 -0.0417474657 0 -3.1382182444 -0.0747561568 1.1983565736 0 -3.7181553138 1.0372211194 -1.5654971383 0 -4.213294938 -2.1589615996 0.3148349619 0 -5.3452612687 -0.8067622974 0.4035064194 0 -4.6689450721 -1.2858876199 -1.1612216772 0 -5.6154434891 1.368912642 0.0150789483 0 -4.7952298749 2.9032521757 -0.2751365994 0 -4.5052315005 2.0222228677 1.2306756726 0 -2.4012262687 3.0417553888 -0.8034681283 0 -1.3856204797 1.6065320248 -0.9476706163 0 -1.9118391094 2.1560807387 0.6479207327 0 -0.2848960363 -1.8637571783 -2.7867318852 0 0.1855261918 -1.1303910571 2.156148441 0 -0.6955546316 0.3944503837 1.9751500966 0 -1.5700156835 -1.10148566 2.3293969629 0 3.9903146619 -0.9824885217 1.5263823412 0 3.6788434249 -2.4727051831 0.6503922182 0 4.6600921292 0.1555089875 -0.6163518737 0 5.6610226423 -1.2712460687 -0.299555291 0 4.3598449197 -1.3528880116 -1.5022089682 0 1.3173525166 0.9393195052 -1.4360263439 0 2.5899081475 0.3610253617 2.6328489517 0 0.8560483395 3.2953694706 -0.7564903232