Gaussian 16 GINC-HAMILTON21 APULGAR Optimization metyltetraprole CONF30 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 103 103 726 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H17ClN6O2)] C1[X(C19H17ClN6O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 379.69529999999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3275,-3.4391,2.6799;-.3541,2.5505,-2.1479;-1.0637,-1.4315,.5883;-1.7504,.778,.9394;1.4183,-.2317,-1.3251;-.4192,-.0432,2.3525;-1.5047,1.7008,1.883;.832,.9224,-.9717;-.7117,1.2076,2.7185;-2.4376,2.0055,-1.0622;-2.6547,.994,-.1264;-3.3877,2.1844,-2.0816;-1.2055,2.8711,-1.045;-3.7579,.1534,-.1922;-4.4873,1.335,-2.1424;-4.6717,.3215,-1.2147;-3.2437,3.2706,-3.1072;-1.0698,-.3804,1.2047;.3027,1.3808,-2.0816;2.1081,-.9967,-.3697;.5444,.5346,-3.1793;1.2733,-.4936,-2.6422;.4097,-.897,3.1659;2.1163,-2.3829,-.4643;2.784,-.3649,.6666;2.8112,-3.1364,.4668;3.4703,-1.1163,1.6054;3.4798,-2.4978,1.4995;-1.4737,3.9175,-1.1844;-.6563,2.8091,-.1081;-3.9041,-.6122,.5579;-5.2173,1.4757,-2.9296;-5.5366,-.3247,-1.279;-4.1275,3.3178,-3.7409;-2.3835,3.1086,-3.7563;-3.1178,4.2511,-2.645;.2357,.6658,-4.2028;1.7048,-1.3673,-3.1031;.7414,-1.7386,2.5653;-.1504,-1.2695,4.0218;1.2781,-.3442,3.5115;1.573,-2.887,-1.2526;2.7815,.713,.7467;2.8109,-4.215,.3908;3.991,-.6196,2.4123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500011/Gau-1941119.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500011/" 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 metyltetraprole CONF30 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 35 16 16 14 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 2 0 0 0 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 -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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.7315 1.4298 1.3431 1.2186 1.3426 1.4143 1.3694 1.3419 1.405 1.3507 1.3357 1.3618 1.4414 1.253 1.3123 1.395 1.4049 1.5058 1.3885 1.3908 1.5008 1.0892 1.0878 1.3816 1.0817 1.3863 1.0828 1.0815 1.0885 1.0897 1.0912 1.4069 1.3894 1.3893 1.3701 1.077 1.0779 1.0858 1.0885 1.0858 1.3849 1.0819 1.3845 1.0808 1.3861 1.0812 1.3855 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 116.6375 122.7987 110.7496 126.3664 120.2496 112.1292 127.6052 110.9858 121.7387 127.1383 108.297 104.7092 108.9352 118.2831 122.4422 119.2375 121.1135 116.8247 122.0617 119.2481 121.5412 119.2108 110.4554 105.2653 110.5501 110.4452 112.965 106.8207 119.1387 120.199 120.656 121.496 119.0422 119.4605 119.7499 120.0159 120.2248 110.5662 112.0341 111.8375 107.4916 107.5363 107.1437 129.3544 129.6091 101.0306 122.9041 124.6973 112.3644 119.9879 119.8991 120.1129 103.706 128.2384 128.0544 107.0879 122.0821 130.8187 108.8197 110.5138 109.7495 109.08 109.0478 109.6025 120.0011 120.7652 119.2287 120.0049 120.5097 119.4852 119.4898 119.6969 120.8035 119.5221 119.6965 120.7813 119.5766 119.5577 120.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 26 -72.1574 168.6169 53.6143 -39.6869 142.6022 177.2317 0.3945 62.2362 -117.8409 -121.4374 58.4854 178.7302 -0.4385 2.0319 -177.1368 179.2364 0.5874 146.895 -33.2622 -34.6849 145.158 -0.558 178.3433 -179.0848 -0.1835 -0.1286 -176.157 -178.8229 0.3427 -3.0604 176.1053 -164.1962 76.0515 -44.9411 20.4567 -99.2956 139.7118 -0.1598 -178.3593 -0.3944 -178.7737 1.3075 3.464 -176.4547 -1.4864 178.5356 176.3494 -3.6286 109.2073 -134.7557 -15.1922 -68.5344 47.5026 167.0661 -179.9533 0.9563 -0.0313 -179.1216 0.4378 -179.982 -179.5837 -0.0035 -173.7613 66.3595 -53.956 6.2607 -113.6185 126.066 -1.0582 -179.945 178.0279 -0.8589 0.8614 179.7458 -178.7171 0.1674 177.9941 -1.6356 0.0723 -179.5574 179.1233 -1.704 -0.7192 178.4535 -179.6647 0.189 0.178 -179.9683 0.2832 -178.4867 179.9138 1.144 0.8828 179.753 -178.3026 0.5676 0.1912 -179.7377 -179.6641 0.4071 178.9907 -0.5161 0.1333 -179.3735 -179.5286 -0.0217 0.3994 179.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 754 A 726 A 1161 754 2827.3596553082 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= 726 RedAO= T EigKep= 1.02D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.88D-07 NBFU= 722 Berny optimization. local minimum Step number 28 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00168 0.00229 0.00518 0.01006 0.01281 0.01523 0.01723 0.01857 0.01931 0.02023 0.02098 0.02117 0.02142 0.02188 0.02238 0.02245 0.02252 0.02259 0.02273 0.02278 0.02282 0.02284 0.02291 0.02298 0.02306 0.02347 0.02360 0.02417 0.02579 0.03240 0.03793 0.04262 0.04692 0.05541 0.06055 0.07136 0.07170 0.07281 0.07723 0.07937 0.11288 0.11453 0.14788 0.14986 0.15710 0.15908 0.15971 0.15992 0.15997 0.16000 0.16001 0.16004 0.16013 0.16015 0.16020 0.16037 0.16077 0.16212 0.21693 0.22025 0.22116 0.22921 0.23240 0.23359 0.24033 0.24530 0.24817 0.24868 0.24948 0.24996 0.25016 0.25038 0.25443 0.25824 0.26747 0.27258 0.28906 0.29545 0.31469 0.32338 0.32655 0.34628 0.34852 0.34948 0.34990 0.35057 0.35271 0.35319 0.35410 0.35672 0.35773 0.35793 0.35827 0.35845 0.35859 0.35914 0.36307 0.36359 0.37805 0.38997 0.40549 0.41471 0.42983 0.43236 0.43498 0.43661 0.45167 0.45503 0.47095 0.47254 0.47521 0.47681 0.47961 0.48002 0.48101 0.48322 0.48416 0.50471 0.51815 0.53997 0.54528 0.55521 0.56489 0.61691 0.62519 0.79713 0.97490 3.19903 -4.02137931e-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 R47 R48 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 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 3.33730 2.76002 2.57604 2.31944 2.57670 2.70233 2.61209 2.57822 2.67848 2.57646 2.55667 2.59708 2.74909 2.40416 2.50472 2.64795 2.66700 2.85220 2.63357 2.64090 2.85010 2.05582 2.05339 2.62370 2.04648 2.63327 2.04926 2.04758 2.06125 2.06441 2.06831 2.66699 2.63928 2.63840 2.60232 2.03585 2.03659 2.05467 2.06101 2.05532 2.62903 2.04457 2.62792 2.04298 2.62782 2.04525 2.62740 2.04523 2.01774 2.14476 1.93074 2.20606 2.10054 1.94965 2.23216 1.93673 2.12980 2.21633 1.88665 1.82205 1.90031 2.06382 2.12961 2.08885 2.10993 2.03895 2.13421 2.07986 2.11245 2.09085 1.92968 1.82403 1.90645 1.93865 1.97165 1.88705 2.07638 2.08810 2.11870 2.12127 2.07602 2.08590 2.09070 2.09415 2.09829 1.93138 1.94254 1.94046 1.89125 1.88624 1.86960 2.25510 2.25774 1.77032 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-0.00000 0.00011 0.00010 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 3.33730 2.76007 2.57601 2.31945 2.57669 2.70231 2.61210 2.57820 2.67849 2.57645 2.55666 2.59710 2.74906 2.40415 2.50471 2.64796 2.66700 2.85218 2.63357 2.64091 2.85010 2.05583 2.05339 2.62370 2.04649 2.63328 2.04926 2.04758 2.06126 2.06440 2.06832 2.66702 2.63928 2.63841 2.60233 2.03585 2.03659 2.05468 2.06102 2.05532 2.62904 2.04458 2.62792 2.04299 2.62783 2.04525 2.62741 2.04523 2.01772 2.14478 1.93072 2.20607 2.10054 1.94967 2.23215 1.93674 2.12977 2.21635 1.88668 1.82205 1.90029 2.06383 2.12962 2.08883 2.10994 2.03896 2.13419 2.07986 2.11244 2.09086 1.92966 1.82402 1.90643 1.93866 1.97169 1.88704 2.07640 2.08810 2.11869 2.12126 2.07602 2.08590 2.09069 2.09415 2.09830 1.93139 1.94262 1.94039 1.89124 1.88621 1.86962 2.25510 2.25774 1.77032 2.12676 2.19089 1.96491 2.09437 2.09029 2.09846 1.81609 2.23058 2.23651 1.87203 2.12539 2.28564 1.87987 1.92107 1.90669 1.91669 1.91337 1.92556 2.09321 2.10671 2.08293 2.09418 2.09630 2.09269 2.08079 2.09610 2.10600 2.08063 2.09695 2.10561 2.08221 2.08196 2.11898 -1.29983 2.89610 0.88025 -0.94247 2.23962 3.09089 0.00689 1.16500 -1.99083 -2.04357 1.08379 3.12960 -0.00437 0.04809 -3.08588 -3.09424 0.00689 2.64396 -0.48566 -0.45000 2.70357 -0.00502 3.12144 3.09233 -0.06440 0.00364 -3.11251 -3.13337 0.00057 -0.01879 3.11516 -2.88939 1.30451 -0.81226 0.28195 -1.80733 2.35908 -0.00629 -3.11212 -0.00622 3.14055 0.01398 0.04488 -3.08169 -0.01336 3.13606 3.08342 -0.05035 1.84069 -2.42573 -0.30181 -1.25434 0.76242 2.88634 -3.12926 0.01438 -0.00212 3.14152 0.00137 -3.13947 3.13523 -0.00561 3.13415 1.03005 -1.05277 0.00043 -2.10367 2.09670 -0.01029 3.14114 3.12922 -0.00254 0.01074 -3.14071 -3.13161 0.00012 3.10770 -0.03063 0.00336 -3.13497 -3.13634 -0.02301 -0.00678 3.10655 3.12425 -0.01187 -0.00534 -3.14146 0.00104 -3.12351 3.13935 0.01480 0.01590 3.13135 -3.09782 0.01764 0.00806 -3.13361 -3.13899 0.00252 3.11912 -0.01328 0.00381 -3.12859 -3.13113 0.00127 0.01055 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.001544 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.969876e-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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.766 1.4605 1.3632 1.2274 1.3635 1.43 1.3823 1.3643 1.4174 1.3634 1.3529 1.3743 1.4548 1.2722 1.3254 1.4012 1.4113 1.5093 1.3936 1.3975 1.5082 1.0879 1.0866 1.3884 1.083 1.3935 1.0844 1.0835 1.0908 1.0924 1.0945 1.4113 1.3966 1.3962 1.3771 1.0773 1.0777 1.0873 1.0906 1.0876 1.3912 1.0819 1.3906 1.0811 1.3906 1.0823 1.3904 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 115.6078 122.8858 110.6231 126.3982 120.3522 111.7069 127.8932 110.9667 122.0284 126.9862 108.0971 104.3956 108.8798 118.2481 122.0177 119.6821 120.89 116.8235 122.2813 119.1672 121.0343 119.797 110.5623 104.5093 109.2318 111.0765 112.9671 108.1201 118.968 119.6391 121.3927 121.5397 118.9473 119.513 119.7883 119.986 120.2233 110.6602 111.2994 111.1801 108.3606 108.0735 107.1205 129.2075 129.3589 101.4319 121.8534 125.5298 112.5815 119.9986 119.7648 120.233 104.0549 127.8026 128.1421 107.2595 121.7751 130.9583 107.7083 110.0687 109.2438 109.82 109.6276 110.327 119.932 120.7063 119.3421 119.9879 120.1087 119.9027 119.2204 120.0978 120.6646 119.211 120.1467 120.6424 119.3019 119.2872 121.4088 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 -74.4648 165.9436 50.4427 -54.0329 128.2941 177.0953 0.3978 66.7522 -114.063 -117.0885 62.0963 179.3107 -0.2544 2.7563 -176.8088 -177.2796 0.3999 151.504 -27.8078 -25.7637 154.9244 -0.2861 178.8462 177.1763 -3.6914 0.2068 -178.3214 -179.5277 0.0364 -1.0898 178.4743 -165.5402 74.7512 -46.5311 16.1804 -103.5282 135.1895 -0.361 -178.3149 -0.3658 179.9406 0.8011 2.5764 -176.563 -0.7638 179.6906 176.6637 -2.8819 105.4543 -138.993 -17.3022 -71.873 43.6797 165.3705 -179.295 0.823 -0.1224 179.9955 0.0759 -179.8809 179.6272 -0.3296 179.6121 59.059 -60.2762 0.0694 -120.4838 120.181 -0.5892 179.9752 179.2907 -0.1449 0.6168 -179.949 -179.4267 0.0075 178.0621 -1.7584 0.2026 -179.6179 -179.6975 -1.3163 -0.3889 177.9923 179.0038 -0.6824 -0.3064 -179.9927 0.0531 -178.9701 179.8727 0.8495 0.9118 179.4137 -177.4915 1.0104 0.4627 -179.5434 -179.8504 0.1436 178.7119 -0.7618 0.2187 -179.2549 -179.4011 0.0726 0.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0563989177 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3275,-3.4391,2.68;-.3541,2.5505,-2.148;-1.0637,-1.4315,.5883;-1.7504,.778,.9394;1.4183,-.2317,-1.3251;-.4192,-.0432,2.3525;-1.5047,1.7008,1.8831;.832,.9224,-.9717;-.7117,1.2076,2.7185;-2.4376,2.0055,-1.0622;-2.6547,.994,-.1264;-3.3877,2.1844,-2.0816;-1.2055,2.8711,-1.045;-3.7579,.1534,-.1922;-4.4873,1.335,-2.1424;-4.6717,.3214,-1.2147;-3.2437,3.2706,-3.1072;-1.0698,-.3804,1.2047;.3027,1.3808,-2.0816;2.1081,-.9967,-.3697;.5444,.5346,-3.1793;1.2733,-.4936,-2.6422;.4097,-.897,3.1659;2.1163,-2.3829,-.4643;2.784,-.3649,.6666;2.8112,-3.1364,.4668;3.4703,-1.1163,1.6054;3.4798,-2.4978,1.4995;-1.4737,3.9175,-1.1844;-.6563,2.809,-.1081;-3.9041,-.6122,.5579;-5.2173,1.4757,-2.9296;-5.5365,-.3247,-1.279;-4.1275,3.3178,-3.7409;-2.3835,3.1086,-3.7563;-3.1178,4.2511,-2.645;.2357,.6658,-4.2028;1.7048,-1.3673,-3.1031;.7414,-1.7386,2.5653;-.1504,-1.2695,4.0218;1.2781,-.3442,3.5115;1.573,-2.887,-1.2526;2.7815,.713,.7467;2.8109,-4.215,.3908;3.991,-.6196,2.4123; 0.000000 9.005656 0.000000 6.121389 4.883342 0.000000 7.599614 3.823990 2.340207 0.000000 5.898428 3.399902 3.355796 4.023432 0.000000 5.845577 5.194824 2.335692 2.107939 4.115509 0.000000 7.814633 4.277258 3.417921 1.342554 4.750910 2.107197 0.000000 6.676550 2.332606 3.401220 3.215820 1.341913 3.680841 3.770358 0.000000 6.854759 5.060969 3.409821 2.104437 4.791624 1.335711 1.252987 4.010217 0.000000 9.455910 2.411767 4.052732 2.446524 4.465668 4.464504 3.104485 3.445461 4.231906 0.000000 8.733799 3.435418 2.987457 1.414331 4.419137 3.495476 2.420727 3.588383 3.451692 1.395023 0.000000 10.668681 3.056292 5.060025 3.712840 5.432088 5.782381 4.415660 4.542022 5.581739 1.404932 2.403590 0.000000 9.181938 1.429751 4.604352 2.935238 4.073124 4.544738 3.167415 2.820282 4.144216 1.505850 2.543128 2.511590 0.000000 9.302133 4.599682 3.221743 2.387623 5.312767 4.202522 3.431883 4.718705 4.343113 2.435274 1.388524 2.798582 3.824654 0.000000 11.124182 4.308189 5.179814 4.159100 6.164293 6.217150 5.023307 5.462146 6.156222 2.411961 2.745690 1.390801 3.786028 2.394038 0.000000 10.502176 4.947844 4.397807 3.658192 6.116090 5.562506 4.639831 5.541705 5.651217 2.801869 2.388484 2.422992 4.306267 1.381555 1.386334 0.000000 11.654826 3.128644 6.365437 4.981763 6.097266 6.983413 5.512803 5.165803 6.678721 2.536181 3.796726 1.500800 2.926881 4.298701 2.494803 3.783971 0.000000 6.376814 4.510269 1.218585 1.369405 3.551491 1.361807 2.231687 3.170304 2.222956 3.563993 2.484439 4.769730 3.956186 3.076032 5.081758 4.395363 6.053744 0.000000 7.880546 1.343127 4.111503 3.701964 2.101686 4.712803 4.368914 1.312283 4.909138 2.989706 3.566297 3.776848 2.360111 4.643809 4.790565 5.159289 4.147312 3.973057 0.000000 4.493478 4.669881 3.341806 4.444256 1.404956 3.835043 5.040281 2.382051 4.727371 5.491497 5.167859 6.576798 5.137737 5.980387 7.216552 6.958278 7.371999 3.599760 3.441343 0.000000 8.027030 2.436140 4.543811 4.721052 2.188361 5.644784 5.584442 2.259760 6.067491 3.941754 4.445803 4.403153 3.616145 5.251472 5.199347 5.577866 4.673389 4.760480 1.406921 3.561456 0.000000 6.806561 3.487067 4.096037 4.856676 1.350674 5.292931 5.745512 2.233957 5.964204 4.744754 4.896076 5.404726 4.474046 5.633361 6.064489 6.168100 5.898254 4.505761 2.184026 2.472684 1.370072 0.000000 4.695471 6.380166 3.016818 3.525522 4.650771 1.441442 3.472686 4.539694 2.426423 5.865948 4.879156 7.173037 5.877039 5.454322 7.559156 6.818737 8.370732 2.510482 5.721585 3.923717 6.506124 5.885840 0.000000 3.986474 5.768490 3.482166 5.187683 2.419824 4.453925 5.941203 3.582139 5.569526 6.352366 5.854847 7.332721 6.243020 6.404113 7.761744 7.345236 8.226529 4.116659 4.479927 1.389372 4.284083 3.003801 4.277724 0.000000 3.985810 5.125348 3.993611 4.684111 2.418653 3.634050 4.913217 2.855117 4.347755 5.989366 5.661690 7.220894 5.414540 6.618367 7.978182 7.719942 7.986980 3.891235 4.093532 1.389271 4.540490 3.639657 3.488101 2.407743 0.000000 2.699786 7.014103 4.235173 6.029409 3.686276 4.853817 6.635625 4.739306 6.029262 7.505139 6.876642 8.557566 7.383078 7.376354 8.948131 8.412963 9.512405 4.816929 5.761294 2.402583 5.648817 4.360678 4.250560 1.384876 2.778879 0.000000 2.699016 6.493025 4.657374 5.593485 3.685233 4.103410 5.723974 4.214094 4.912132 7.194777 6.705801 8.456976 6.692308 7.555805 9.131113 8.735640 9.302226 4.616790 5.464713 2.402245 5.846328 4.822482 3.442436 2.778699 1.384531 2.410692 0.000000 1.731519 7.313562 4.755117 6.196695 4.166934 4.685610 6.528441 4.981535 5.725820 7.864951 7.243485 9.050395 7.566460 7.891465 9.561782 9.042214 9.985078 5.026886 6.161309 2.761998 6.301048 5.102836 3.842499 2.393571 2.393130 1.386132 1.385511 0.000000 10.134440 2.012594 5.649989 3.800463 5.059593 5.413801 3.784718 3.785739 4.812116 2.144703 3.325819 2.733485 1.089185 4.513380 4.082744 4.812442 2.692299 4.933811 3.224162 6.135388 4.415435 5.397159 6.756664 7.287029 6.316096 8.416937 7.587185 8.537936 0.000000 8.464689 2.078296 4.316625 2.533632 3.877055 3.774421 2.431582 2.553472 3.249146 2.174639 2.699690 3.427165 1.087777 4.084051 4.581223 4.851382 3.987782 3.473709 2.618070 4.711126 4.005883 4.588358 5.058714 5.896611 4.744440 6.906729 5.947551 6.917673 1.747937 0.000000 8.958499 5.470567 2.956349 2.591683 5.658560 3.960944 3.586506 5.208217 4.262785 3.409989 2.146908 3.880063 4.688844 1.081741 3.379824 2.145433 5.380105 2.916393 5.351303 6.095561 5.922091 6.087771 5.048992 6.358095 6.693580 7.174659 7.465465 7.678839 5.427787 4.764116 0.000000 12.113019 5.041490 6.170805 5.241659 7.037102 7.295840 6.082364 6.382231 7.229970 3.390341 3.828400 2.137473 4.646865 3.372165 1.082761 2.137947 2.673658 6.143161 5.585540 8.144168 5.843352 6.788871 8.628343 8.645604 8.963304 9.862227 10.136963 10.537763 4.798187 5.526416 4.271552 0.000000 11.075756 5.989960 4.971667 4.524604 6.955653 6.281251 5.509676 6.496752 6.450313 3.883353 3.372298 3.399643 5.387570 2.138506 2.145009 1.081501 4.639615 5.111084 6.135937 7.727841 6.428636 6.947037 7.445995 7.966488 8.545073 8.979883 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0.3796959 0.1045213 0.0942699 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= 738 738 738 738 738 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= 726 RedAO= T EigKep= 1.20D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.22D-07 NBFU= 722 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= 737 736 736 737 737 MxSgAt= 45 MxSgA2= 45. 1 5.09076876e-01 3.60050761e-01 6.39328017e-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 17 8 8 7 7 7 7 7 7 6 6 6 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 0.007366498 -0.008181057 0.010372110 0.000680257 0.010240756 -0.009751623 0.000591657 -0.013322684 -0.007356155 -0.004845260 -0.001310079 -0.008677064 0.006117108 -0.009210834 0.002674877 0.007336257 -0.009273639 0.004181448 -0.012441341 0.021497371 -0.004822402 -0.002268187 0.010871883 0.015005888 0.012460890 0.005529920 0.021602208 0.001308242 0.002007460 0.000363004 -0.003235012 0.000377570 -0.003099887 -0.000439261 0.001896206 -0.001890522 -0.005610814 0.006213691 0.010963964 -0.001886745 -0.003948232 0.003279080 -0.003551902 0.000050461 -0.003290011 -0.003762134 -0.002722761 -0.000497580 -0.000659981 0.002694747 -0.003337738 -0.000432683 -0.000429890 0.000377199 -0.000534446 -0.001384264 -0.008464553 0.001972477 -0.002156548 0.002040295 -0.002809529 0.001696818 -0.007273659 0.002377308 -0.007933418 -0.009654585 0.004922459 -0.005725911 0.004242881 -0.001825666 -0.003692060 -0.003773521 0.001009709 0.005012999 0.001545631 -0.000670435 -0.005165873 -0.001145315 0.002070619 0.003288407 0.003542269 -0.003925428 0.004519158 -0.005465643 0.000231859 -0.000041093 -0.001025500 0.000623241 -0.001254915 -0.000850448 0.001214256 -0.000573142 0.000940229 -0.000687712 0.000262822 -0.000984027 -0.001176613 -0.000948830 0.000003853 -0.001707349 -0.000252871 -0.000768168 0.002501126 -0.000745289 -0.000120297 0.000789371 0.001373929 0.001239362 -0.000308618 0.000392985 -0.000058203 0.000038276 -0.000249038 0.000729679 0.000056530 -0.000499935 -0.002161559 -0.001744614 -0.000213360 0.001368269 0.001141741 0.001490743 -0.000140482 -0.000646443 0.000489053 -0.000533844 -0.000547020 0.000442061 -0.000708145 0.000311426 -0.000943433 0.000521683 0.000595888 -0.000169886 0.000857000 0.021602208 0.005178122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1673.77139549604 -1673.77139994342 -0.000004447384 -1673.77139995141 -0.000000007988 -1673.77139999529 -0.000000043881 -1673.77139999791 -0.000000002619 -1673.77139999888 -0.000000000971 -1673.77139999897 -0.000000000091 -1673.77139999869 0.000000000277 -1673.77140000 8 1.667713602359e+03 -9.538534856514e+03 3.388426893687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414426447 LenY= 1413857177 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) PT334562.300S Tue Oct 8 02:33:04 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N N N N N N C C C 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 0.372167 -0.101519 -0.445954 0.396211 0.325547 0.206261 -0.364800 -0.192165 0.075586 0.616551 -0.132855 0.488889 -0.872420 0.136016 -0.597729 -0.331818 -0.517629 -0.315242 0.028225 -0.208150 -0.189389 -0.036717 -0.227358 -0.003520 -0.282413 -1.019924 -0.722011 0.755922 0.213148 0.202570 0.166545 0.160144 0.170264 0.163957 0.177300 0.183240 0.166878 0.184295 0.222214 0.213263 0.210513 0.175750 0.175112 0.188638 0.186406 -0.00000 -101.55976 -19.15919 -19.11597 -14.41533 -14.41327 -14.41006 -14.40964 -14.40658 -14.33717 -10.32557 -10.25607 -10.24241 -10.23667 -10.23510 -10.23176 -10.21563 -10.20971 -10.19903 -10.19653 -10.19302 -10.19243 -10.19146 -10.18969 -10.18662 -10.18401 -10.18028 -10.17296 -10.16185 -9.47438 -7.23880 -7.22932 -7.22897 -1.17265 -1.08519 -1.05908 -1.05217 -0.99376 -0.92176 -0.90449 -0.87509 -0.86997 -0.82590 -0.80042 -0.79252 -0.78636 -0.76882 -0.75682 -0.73738 -0.71876 -0.68928 -0.68658 -0.65292 -0.64564 -0.63115 -0.61893 -0.60619 -0.59747 -0.57070 -0.55945 -0.54909 -0.53569 -0.52058 -0.50681 -0.49739 -0.49464 -0.49126 -0.48333 -0.47548 -0.47172 -0.46024 -0.45251 -0.45057 -0.44090 -0.44046 -0.43402 -0.42881 -0.42080 -0.42021 -0.41731 -0.40364 -0.40036 -0.39373 -0.39137 -0.39051 -0.37799 -0.37440 -0.37122 -0.36851 -0.35620 -0.35321 -0.34706 -0.33718 -0.32644 -0.32269 -0.30761 -0.29559 -0.27931 -0.27646 -0.27421 -0.26741 -0.25810 -0.25575 -0.22972 -0.04723 -0.04359 -0.03660 -0.03131 -0.02323 0.00308 0.00634 0.00923 0.01123 0.01785 0.02278 0.02542 0.02667 0.03108 0.03459 0.04020 0.04339 0.04561 0.04905 0.05047 0.05390 0.05670 0.06129 0.06653 0.06851 0.07290 0.07368 0.07828 0.08086 0.08200 0.08857 0.08973 0.09417 0.09594 0.09986 0.10129 0.10605 0.10966 0.11154 0.11359 0.11670 0.11959 0.12395 0.12677 0.12842 0.13047 0.13397 0.13439 0.13994 0.14230 0.14419 0.14891 0.15276 0.15419 0.15486 0.15702 0.15947 0.16393 0.16565 0.16842 0.17033 0.17325 0.17781 0.17931 0.18017 0.18347 0.18414 0.18616 0.19097 0.19381 0.19523 0.19677 0.20224 0.20342 0.20605 0.20825 0.20936 0.21218 0.21439 0.21607 0.21952 0.22138 0.22262 0.22344 0.22408 0.22911 0.23132 0.23332 0.23679 0.23918 0.23934 0.24243 0.24461 0.24522 0.24907 0.24978 0.25258 0.25371 0.25645 0.26058 0.26291 0.26494 0.26769 0.27139 0.27555 0.27740 0.27969 0.28245 0.28646 0.28784 0.29050 0.29218 0.29492 0.29636 0.29786 0.30252 0.30382 0.30851 0.31143 0.31610 0.31706 0.31970 0.32194 0.32393 0.32836 0.32983 0.33369 0.34251 0.34357 0.34749 0.34901 0.35202 0.35445 0.35655 0.36228 0.36381 0.36923 0.37530 0.37782 0.38266 0.38356 0.38798 0.39362 0.39545 0.40178 0.41239 0.41280 0.41739 0.42254 0.42633 0.43321 0.43671 0.44146 0.44883 0.45753 0.46215 0.46636 0.46794 0.47427 0.47695 0.48214 0.48909 0.49416 0.50181 0.50543 0.50811 0.51912 0.52454 0.53073 0.53168 0.53601 0.53769 0.54777 0.55411 0.55898 0.56754 0.57142 0.57823 0.58392 0.59395 0.59929 0.60090 0.60353 0.60610 0.60921 0.61497 0.61746 0.62695 0.63302 0.64066 0.64393 0.65128 0.65265 0.65736 0.66672 0.67157 0.67315 0.67608 0.68594 0.68935 0.69039 0.69647 0.70123 0.70647 0.71027 0.71455 0.71602 0.71915 0.72579 0.72736 0.73053 0.73403 0.73989 0.74587 0.74769 0.75607 0.76079 0.76374 0.77083 0.77437 0.77901 0.78650 0.79478 0.79766 0.79936 0.81027 0.81805 0.82125 0.82507 0.83677 0.84326 0.84370 0.85147 0.85335 0.85866 0.86173 0.86281 0.86567 0.87022 0.87895 0.87979 0.88621 0.88864 0.89526 0.90447 0.90820 0.91476 0.92502 0.92768 0.93014 0.93450 0.93926 0.94442 0.94847 0.95245 0.96390 0.96783 0.97412 0.97985 0.98194 0.99739 1.00110 1.01004 1.01525 1.01794 1.02217 1.02715 1.03142 1.03901 1.04286 1.04820 1.05735 1.06809 1.06832 1.07928 1.08178 1.09203 1.09523 1.10320 1.10739 1.11527 1.11930 1.12758 1.13230 1.14180 1.15005 1.15871 1.16531 1.17489 1.19296 1.19874 1.20107 1.23744 1.24003 1.24816 1.25409 1.27603 1.28684 1.29660 1.30218 1.30878 1.31217 1.32370 1.33337 1.34113 1.34595 1.35096 1.35853 1.37336 1.38421 1.38918 1.40644 1.41285 1.42413 1.43579 1.44735 1.45153 1.46233 1.47757 1.48537 1.49420 1.49656 1.50506 1.51006 1.51467 1.52275 1.53134 1.53681 1.54934 1.55088 1.55743 1.56510 1.57178 1.57445 1.58127 1.59258 1.59516 1.60593 1.60882 1.61465 1.61802 1.62361 1.63145 1.63740 1.64389 1.64654 1.65753 1.67459 1.67640 1.68312 1.69132 1.69799 1.70013 1.71419 1.71835 1.72801 1.73496 1.74467 1.75342 1.75900 1.76885 1.77298 1.78030 1.78971 1.79579 1.80058 1.80697 1.81705 1.82755 1.83387 1.84221 1.86107 1.86719 1.86917 1.88875 1.89500 1.90346 1.91195 1.91959 1.92042 1.92189 1.92919 1.93401 1.93927 1.94771 1.94840 1.96025 1.96639 1.97177 1.98116 1.98190 1.98890 1.99589 2.00262 2.00793 2.02206 2.03503 2.04879 2.05422 2.05553 2.07097 2.07580 2.08205 2.09148 2.10039 2.11499 2.12163 2.13582 2.15650 2.16128 2.16336 2.18876 2.19324 2.20149 2.20590 2.22614 2.23964 2.25986 2.26982 2.27881 2.28774 2.30473 2.30907 2.31400 2.32434 2.34599 2.35571 2.36785 2.38053 2.40155 2.40604 2.41761 2.42482 2.43746 2.44307 2.45658 2.46254 2.46809 2.47933 2.49499 2.50948 2.51341 2.54114 2.54534 2.56198 2.56340 2.57110 2.57560 2.57994 2.58679 2.59803 2.60572 2.61768 2.62251 2.62825 2.64023 2.64654 2.67232 2.68418 2.69656 2.70142 2.71039 2.71697 2.72598 2.72957 2.73521 2.75215 2.75835 2.76096 2.76570 2.77131 2.77386 2.78223 2.78785 2.79454 2.80187 2.81295 2.81720 2.82541 2.82885 2.83804 2.84149 2.84259 2.85802 2.86950 2.87562 2.88244 2.88924 2.90299 2.90472 2.91559 2.92388 2.93072 2.93416 2.93925 2.95165 2.96108 2.97175 2.98608 2.99254 3.00411 3.02491 3.03351 3.05786 3.07597 3.08144 3.09587 3.10414 3.11785 3.13668 3.15766 3.18359 3.19030 3.19456 3.20304 3.21361 3.22959 3.24616 3.26399 3.31889 3.33586 3.35769 3.36280 3.37901 3.38733 3.39056 3.41166 3.44374 3.45583 3.48952 3.51357 3.52250 3.53739 3.56079 3.59485 3.60147 3.62420 3.65842 3.68452 3.73565 3.74625 3.77109 3.78072 3.80144 3.80748 3.84169 3.84442 3.87731 3.89421 3.91281 3.92655 3.94838 3.97209 3.98736 3.99713 4.01883 4.03528 4.04949 4.06132 4.06529 4.12178 4.12943 4.14748 4.16033 4.18819 4.20526 4.22763 4.25055 4.27961 4.32347 4.38886 4.66155 4.77858 4.81618 4.84060 4.85887 4.99576 5.09818 5.13963 5.17029 5.18570 5.31069 5.35108 5.45081 5.76228 5.82218 5.85075 9.77949 23.60363 23.62402 23.81201 23.87679 23.88944 23.93158 23.93469 23.95376 23.96237 23.97146 23.97338 23.99882 24.04128 24.06635 24.08303 24.09602 24.17314 24.18104 24.18398 25.89053 26.12457 26.68277 35.40870 35.49013 35.52184 35.55428 35.61617 35.64707 49.97750 50.05922 215.77205 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 Cl O O N N N N N N C C C 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 0.398430 -0.122767 -0.436102 0.378845 0.306534 0.197408 -0.314718 -0.193263 0.035458 0.554940 -0.151071 0.537772 -0.937926 0.164931 -0.569083 -0.298959 -0.497096 -0.397618 0.044341 -0.121338 -0.164992 -0.131412 -0.203208 -0.006832 -0.245579 -1.064173 -0.657982 0.703692 0.217525 0.206092 0.168577 0.162729 0.173098 0.165078 0.174823 0.189136 0.170429 0.186171 0.212874 0.216921 0.215169 0.179627 0.177167 0.189208 0.187144 -0.00000 6.40961231e-01 6.47355028e-02 9.45333842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6292 0.1645 2.4028 2.9077 -150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036 11.4023 -6.4999 -4.9024 3.0452 2.9084 0.3036 226.9266 -23.4851 6.0420 -15.7680 0.2697 25.1118 -14.9076 24.5439 50.3859 -19.5597 -11426.5490 -2580.1529 -1230.2716 181.0075 123.5068 83.0212 -20.4094 -25.5154 -21.8377 -2365.0040 -1911.2465 -652.0868 -67.4906 58.8633 -31.6714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1673.7714 5.802E-9 8.037E-6 2.3695632,-2.3291577,-0.0404055,-3.3844611,6.2706584,-2.7942485 C01[X(C19H17Cl1N6O2)] -0.7651878 -0.4897557 -0.6952014 -0.000003640 0.000004844 -0.000003030 0.000024980 -0.000016565 -0.000018459 -0.000003240 -0.000000790 0.000005200 -0.000015350 0.000011937 -0.000018938 -0.000001429 0.000003468 0.000017007 -0.000001383 -0.000007967 0.000019582 0.000012118 0.000001881 -0.000004033 -0.000003585 -0.000019511 -0.000001865 0.000010538 0.000011455 0.000021101 0.000003810 -0.000004504 -0.000001047 0.000002586 -0.000001907 0.000004695 0.000002034 0.000006188 -0.000003438 -0.000012731 0.000002776 0.000017412 0.000000854 0.000000740 -0.000000992 -0.000005048 0.000002255 0.000000567 -0.000003389 -0.000001220 0.000003513 0.000003703 -0.000008842 -0.000005928 -0.000000877 -0.000001567 -0.000012740 -0.000016018 0.000034631 -0.000008459 0.000000595 0.000001064 -0.000000907 -0.000011534 -0.000017771 -0.000005821 0.000007168 -0.000005775 -0.000006399 0.000005628 0.000017641 -0.000006709 -0.000001274 -0.000003183 0.000002440 0.000002645 0.000000834 -0.000001002 -0.000004960 0.000002974 -0.000002054 -0.000006173 0.000001610 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.711,-3.1065,2.9088;-.3484,2.5158,-2.116;-1.135,-1.501,.2059;-1.8539,.6593,.821;1.4978,-.2361,-1.195;-.5,-.3266,2.1429;-1.6101,1.4797,1.8824;1.0002,1.005,-.924;-.7989,.8863,2.6625;-2.5178,2.0577,-1.0946;-2.774,.9916,-.222;-3.4632,2.3359,-2.1048;-1.2457,2.8663,-1.0182;-3.9137,.1972,-.3319;-4.6041,1.5355,-2.2092;-4.8299,.4712,-1.3385;-3.2542,3.4728,-3.0736;-1.1556,-.5265,.9517;.2871,1.3156,-1.9972;2.2764,-.9222,-.2295;.313,.3007,-2.9775;1.1039,-.6804,-2.4223;.3803,-1.2625,2.8252;2.2886,-2.3186,-.2065;3.0178,-.1971,.7053;3.0483,-2.9905,.7458;3.7669,-.8654,1.6677;3.7732,-2.2558,1.6777;-1.4468,3.9262,-1.1585;-.7214,2.7438,-.0744;-4.0689,-.6162,.366;-5.3272,1.7513,-2.9879;-5.7215,-.1362,-1.4393;-4.0805,3.5305,-3.7833;-2.3257,3.3493,-3.6359;-3.1887,4.4316,-2.5499;-.1728,.2989,-3.9391;1.4198,-1.6358,-2.8084;.6658,-2.0297,2.1097;-.1397,-1.7185,3.6686;1.2672,-.735,3.1687;1.6917,-2.8879,-.9065;3.0068,.8837,.6857;3.0523,-4.0725,.7722;4.3367,-.3059,2.3981; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization metyltetraprole CONF30 water EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] 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 0 379.69529999999975 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Optimization metyltetraprole CONF30 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 35 16 16 14 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 2 0 0 0 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 14.2400000 5.6000000 5.6000000 4.5500000 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 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 (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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.766 1.4605 1.3632 1.2274 1.3635 1.43 1.3823 1.3643 1.4174 1.3634 1.3529 1.3743 1.4548 1.2722 1.3254 1.4012 1.4113 1.5093 1.3936 1.3975 1.5082 1.0879 1.0866 1.3884 1.083 1.3935 1.0844 1.0835 1.0908 1.0924 1.0945 1.4113 1.3966 1.3962 1.3771 1.0773 1.0777 1.0873 1.0906 1.0876 1.3912 1.0819 1.3906 1.0811 1.3906 1.0823 1.3904 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 115.6078 122.8858 110.6231 126.3982 120.3522 111.7069 127.8932 110.9667 122.0284 126.9862 108.0971 104.3956 108.8798 118.2481 122.0177 119.6821 120.89 116.8235 122.2813 119.1672 121.0343 119.797 110.5623 104.5093 109.2318 111.0765 112.9671 108.1201 118.968 119.6391 121.3927 121.5397 118.9473 119.513 119.7883 119.986 120.2233 110.6602 111.2994 111.1801 108.3606 108.0735 107.1205 129.2075 129.3589 101.4319 121.8534 125.5298 112.5815 119.9986 119.7648 120.233 104.0549 127.8026 128.1421 107.2595 121.7751 130.9583 107.7083 110.0687 109.2438 109.82 109.6276 110.327 119.932 120.7063 119.3421 119.9879 120.1087 119.9027 119.2204 120.0978 120.6646 119.211 120.1467 120.6424 119.3019 119.2872 121.4088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 26 -74.4648 165.9436 50.4427 -54.0329 128.2941 177.0953 0.3978 66.7522 -114.063 -117.0885 62.0963 179.3107 -0.2544 2.7563 -176.8088 -177.2796 0.3999 151.504 -27.8078 -25.7637 154.9244 -0.2861 178.8462 177.1763 -3.6914 0.2068 -178.3214 -179.5277 0.0364 -1.0898 178.4743 -165.5402 74.7512 -46.5311 16.1804 -103.5282 135.1895 -0.361 -178.3149 -0.3658 179.9406 0.8011 2.5764 -176.563 -0.7638 179.6906 176.6637 -2.8819 105.4543 -138.993 -17.3022 -71.873 43.6797 165.3705 -179.295 0.823 -0.1224 179.9955 0.0759 -179.8809 179.6272 -0.3296 179.6121 59.059 -60.2762 0.0694 -120.4838 120.181 -0.5892 179.9752 179.2907 -0.1449 0.6168 -179.949 -179.4267 0.0075 178.0621 -1.7584 0.2026 -179.6179 -179.6975 -1.3163 -0.3889 177.9923 179.0038 -0.6824 -0.3064 -179.9927 0.0531 -178.9701 179.8727 0.8495 0.9118 179.4137 -177.4915 1.0104 0.4627 -179.5434 -179.8504 0.1436 178.7119 -0.7618 0.2187 -179.2549 -179.4011 0.0726 0.6049 -179.9213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00152 0.00203 0.00467 0.00560 0.00715 0.00959 0.01062 0.01178 0.01351 0.01621 0.01657 0.01743 0.01755 0.01760 0.01836 0.01910 0.02082 0.02141 0.02160 0.02398 0.02451 0.02468 0.02603 0.02710 0.02785 0.02837 0.02848 0.03010 0.03866 0.03997 0.04612 0.05307 0.05562 0.05652 0.05773 0.05812 0.05827 0.05911 0.05974 0.06692 0.08989 0.09857 0.10754 0.11065 0.11126 0.11482 0.11613 0.11908 0.12068 0.12184 0.12355 0.12629 0.13142 0.14287 0.14395 0.14499 0.15324 0.15556 0.17046 0.17503 0.17692 0.18065 0.18397 0.18969 0.19022 0.19088 0.19158 0.19283 0.19745 0.20167 0.21328 0.22449 0.23752 0.24546 0.24662 0.24926 0.25171 0.25686 0.26140 0.26343 0.27859 0.29799 0.30622 0.31089 0.32037 0.32337 0.33091 0.33496 0.33774 0.34324 0.34389 0.34479 0.34903 0.35083 0.35491 0.35634 0.35770 0.35901 0.36097 0.36129 0.36235 0.36297 0.36565 0.36793 0.37262 0.37542 0.37830 0.38327 0.39979 0.41122 0.41735 0.41957 0.42832 0.44784 0.45389 0.45623 0.46675 0.47079 0.47429 0.47679 0.50288 0.51158 0.52016 0.54303 0.57490 0.58864 0.74098 2.78392 Angle between quadratic step and forces= 80.27 degrees. 1 2 0.00053314 0.00000019 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.33730 2.76002 2.57604 2.31944 2.57670 2.70233 2.61209 2.57822 2.67848 2.57646 2.55667 2.59708 2.74909 2.40416 2.50472 2.64795 2.66700 2.85220 2.63357 2.64090 2.85010 2.05582 2.05339 2.62370 2.04648 2.63327 2.04926 2.04758 2.06125 2.06441 2.06831 2.66699 2.63928 2.63840 2.60232 2.03585 2.03659 2.05467 2.06101 2.05532 2.62903 2.04457 2.62792 2.04298 2.62782 2.04525 2.62740 2.04523 2.01774 2.14476 1.93074 2.20606 2.10054 1.94965 2.23216 1.93673 2.12980 2.21633 1.88665 1.82205 1.90031 2.06382 2.12961 2.08885 2.10993 2.03895 2.13421 2.07986 2.11245 2.09085 1.92968 1.82403 1.90645 1.93865 1.97165 1.88705 2.07638 2.08810 2.11870 2.12127 2.07602 2.08590 2.09070 2.09415 2.09829 1.93138 1.94254 1.94046 1.89125 1.88624 1.86960 2.25510 2.25774 1.77032 2.12674 2.19091 1.96492 2.09437 2.09029 2.09846 1.81610 2.23058 2.23650 1.87203 2.12538 2.28565 1.87986 1.92106 1.90666 1.91672 1.91336 1.92557 2.09321 2.10672 2.08291 2.09418 2.09629 2.09270 2.08079 2.09610 2.10599 2.08062 2.09695 2.10561 2.08221 2.08195 2.11898 -1.29966 2.89626 0.88039 -0.94305 2.23915 3.09090 0.00694 1.16505 -1.99078 -2.04358 1.08378 3.12956 -0.00444 0.04811 -3.08590 -3.09411 0.00698 2.64424 -0.48534 -0.44966 2.70394 -0.00499 3.12146 3.09231 -0.06443 0.00361 -3.11230 -3.13335 0.00064 -0.01902 3.11496 -2.88922 1.30465 -0.81212 0.28240 -1.80691 2.35950 -0.00630 -3.11218 -0.00638 3.14056 0.01398 0.04497 -3.08161 -0.01333 3.13619 3.08336 -0.05030 1.84053 -2.42589 -0.30198 -1.25442 0.76235 2.88626 -3.12929 0.01436 -0.00214 3.14151 0.00132 -3.13951 3.13509 -0.00575 3.13482 1.03077 -1.05202 0.00121 -2.10284 2.09755 -0.01028 3.14116 3.12921 -0.00253 0.01076 -3.14070 -3.13159 0.00013 3.10777 -0.03069 0.00354 -3.13492 -3.13631 -0.02297 -0.00679 3.10655 3.12421 -0.01191 -0.00535 -3.14146 0.00093 -3.12362 3.13937 0.01483 0.01591 3.13136 -3.09781 0.01763 0.00808 -3.13362 -3.13898 0.00251 3.11911 -0.01330 0.00382 -3.12859 -3.13114 0.00127 0.01056 -3.14022 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00008 0.00016 0.00021 -0.00116 -0.00125 -0.00126 -0.00130 -0.00138 -0.00139 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 0.00000 -0.00003 -0.00004 -0.00014 -0.00004 -0.00013 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00011 0.00012 0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 3.33725 2.76013 2.57596 2.31945 2.57672 2.70231 2.61211 2.57819 2.67848 2.57648 2.55668 2.59712 2.74906 2.40417 2.50473 2.64795 2.66701 2.85219 2.63358 2.64091 2.85011 2.05582 2.05338 2.62370 2.04649 2.63328 2.04926 2.04758 2.06126 2.06439 2.06833 2.66704 2.63929 2.63841 2.60233 2.03585 2.03659 2.05468 2.06102 2.05532 2.62903 2.04458 2.62792 2.04299 2.62784 2.04526 2.62742 2.04523 2.01772 2.14478 1.93071 2.20607 2.10055 1.94964 2.23217 1.93674 2.12979 2.21635 1.88668 1.82209 1.90029 2.06383 2.12964 2.08881 2.10994 2.03896 2.13419 2.07986 2.11244 2.09086 1.92959 1.82400 1.90641 1.93869 1.97170 1.88711 2.07639 2.08810 2.11869 2.12126 2.07602 2.08591 2.09070 2.09414 2.09830 1.93139 1.94264 1.94035 1.89127 1.88622 1.86962 2.25511 2.25772 1.77033 2.12676 2.19093 1.96488 2.09436 2.09030 2.09846 1.81611 2.23059 2.23648 1.87204 2.12540 2.28563 1.87985 1.92108 1.90669 1.91670 1.91336 1.92556 2.09321 2.10671 2.08292 2.09418 2.09630 2.09269 2.08081 2.09609 2.10599 2.08065 2.09694 2.10560 2.08223 2.08197 2.11895 -1.29996 2.89597 0.88006 -0.94220 2.24001 3.09076 0.00688 1.16468 -1.99109 -2.04404 1.08338 3.12968 -0.00430 0.04830 -3.08568 -3.09435 0.00697 2.64407 -0.48550 -0.45009 2.70352 -0.00506 3.12138 3.09248 -0.06426 0.00374 -3.11283 -3.13349 0.00047 -0.01845 3.11551 -2.88914 1.30476 -0.81203 0.28170 -1.80758 2.35881 -0.00634 -3.11208 -0.00629 3.14067 0.01405 0.04512 -3.08151 -0.01340 3.13599 3.08326 -0.05053 1.84042 -2.42605 -0.30200 -1.25449 0.76222 2.88627 -3.12936 0.01433 -0.00216 3.14154 0.00136 -3.13944 3.13525 -0.00555 3.13366 1.02952 -1.05328 -0.00008 -2.10422 2.09616 -0.01031 3.14115 3.12915 -0.00258 0.01078 -3.14070 -3.13162 0.00009 3.10763 -0.03073 0.00341 -3.13496 -3.13629 -0.02296 -0.00677 3.10656 3.12419 -0.01189 -0.00536 -3.14144 0.00104 -3.12350 3.13939 0.01485 0.01591 3.13133 -3.09780 0.01762 0.00808 -3.13361 -3.13902 0.00248 3.11911 -0.01330 0.00384 -3.12857 -3.13113 0.00127 0.01056 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.002882 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.413750e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 726 A 726 1161 754 103 103 2808.6680445709 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 -0.0571013535 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.080544 0.000000 6.637690 4.705777 0.000000 7.850968 3.786702 2.358405 0.000000 5.950203 3.439438 3.239444 4.012484 0.000000 5.955587 5.122553 2.352602 2.133640 3.891193 0.000000 7.876762 4.318924 3.452744 1.363529 4.698329 2.136099 0.000000 6.735327 2.349924 3.480760 3.363112 1.364335 3.664678 3.862065 0.000000 6.809010 5.068711 3.441983 2.134357 4.627644 1.352932 1.272228 4.014196 0.000000 9.744344 2.441255 4.033337 2.462892 4.625728 4.498658 3.165553 3.676163 4.294429 0.000000 9.089657 3.434214 3.013757 1.430010 4.550014 3.535771 2.453885 3.838981 3.497450 1.401237 0.000000 11.026103 3.120069 5.047990 3.736535 5.661759 5.823511 4.479464 4.805041 5.650402 1.411315 2.413963 0.000000 9.304772 1.460541 4.536987 2.936614 4.145296 4.554525 3.235657 2.918515 4.203273 1.509320 2.546386 2.525764 0.000000 9.787896 4.611998 3.300718 2.405345 5.497081 4.248856 3.443072 5.015001 4.375288 2.447763 1.393625 2.814303 3.835824 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2.206664 5.222393 5.357950 2.277104 5.778284 3.827009 4.195188 4.377619 3.584778 4.987506 5.127607 5.400394 4.774496 4.275507 1.411312 3.591926 0.000000 6.878825 3.523996 3.548675 4.589358 1.363404 4.851713 5.528381 2.257491 5.650691 4.730432 4.761826 5.482491 4.480108 5.506052 6.126683 6.140857 6.055229 4.063645 2.198212 2.498336 1.377087 0.000000 4.707738 6.262768 3.035463 3.563921 4.297090 1.454755 3.517113 4.425243 2.456491 5.898101 4.931134 7.212957 5.870538 5.525999 7.616921 6.891154 8.392168 2.531933 5.469144 3.611457 6.010013 5.329118 0.000000 4.024129 5.828468 3.543909 5.204170 2.437034 4.154981 5.830135 3.636038 5.294788 6.560670 6.048768 7.638848 6.327201 6.694333 8.147002 7.728979 8.513683 4.051625 4.518886 1.396649 4.294480 2.999540 3.734748 0.000000 4.023293 5.162456 4.381247 4.947750 2.433756 3.802438 5.061147 2.858386 4.423993 6.242381 5.984825 7.504493 5.525659 7.019820 8.342017 8.136962 8.190625 4.193655 4.129015 1.396183 4.596437 3.698503 3.547672 2.421499 0.000000 2.730631 7.074378 4.473260 6.112118 3.709107 4.651750 6.555579 4.790290 5.788294 7.736503 7.119928 8.882430 7.473482 7.732615 9.368867 8.854024 9.802225 4.877177 5.804433 2.413544 5.672526 4.376599 3.798490 1.391225 2.793848 0.000000 2.730249 6.533308 5.154502 5.885095 3.706692 4.326928 5.870074 4.227235 4.990449 7.461384 7.057081 8.760993 6.801911 8.007448 9.532409 9.204762 9.518138 4.985805 5.504278 2.413310 5.904832 4.884044 3.600946 2.794494 1.390634 2.425280 0.000000 1.766023 7.358483 5.179401 6.394947 4.184350 4.711505 6.555583 5.009059 5.634409 8.115948 7.551170 9.367887 7.661148 8.315330 9.982986 9.515608 10.235977 5.273584 6.197799 2.767025 6.338758 5.139782 3.716923 2.399597 2.398782 1.390581 1.390362 0.000000 10.194179 2.028017 5.604775 3.841472 5.098792 5.466458 3.906318 3.817965 4.925475 2.154649 3.354112 2.736871 1.087893 4.546887 4.097249 4.838838 2.672041 4.936008 3.244250 6.183221 4.421562 5.415223 6.791988 7.338760 6.356797 8.466046 7.624297 8.573777 0.000000 8.522756 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3757,-.382,0;2.3095,1.994,-1.1737;.0332,-1.0605,1.589;1.3804,-1.5663,-.2794;-.8244,1.7484,.222;-.6844,-2.0901,-.4009;1.1532,-2.1554,-1.488;.0488,1.4792,-.7912;-.0803,-2.4598,-1.5536;3.3522,-.1063,-.4947;2.68,-1.1528,.1507;4.6319,.2568,-.0232;2.7251,.6694,-1.6274;3.225,-1.8264,1.2422;5.1726,-.423,1.0716;4.4785,-1.451,1.7065;5.414,1.3693,-.6754;.2142,-1.5071,.4602;1.1899,2.0263,-.3968;-2.1531,1.2575,.1717;1.0812,2.6605,.8592;-.2316,2.4593,1.223;-2.0966,-2.3386,-.1557;-2.8453,.9936,1.3557;-2.7602,1.026,-1.0641;-4.1472,.5058,1.3047;-4.0562,.5248,-1.1188;-4.7356,.2694,.067;3.4494,.8658,-2.4151;1.874,.1594,-2.0704;2.6678,-2.6293,1.7088;6.1553,-.1397,1.4322;4.9177,-1.9633,2.5543;6.3723,1.5113,-.174;4.8649,2.3131,-.6418;5.6115,1.1487,-1.7291;1.8498,3.1835,1.4036;-.7793,2.7754,2.0958;-2.3953,-1.7353,.6981;-2.2583,-3.3948,.0631;-2.67,-2.0421,-1.0311;-2.3711,1.1396,2.3171;-2.2224,1.2309,-1.9794;-4.6827,.2914,2.2204;-4.5266,.3374,-2.0754; 0.3796959 0.1045213 0.0942699 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= 726 RedAO= T EigKep= 1.20D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.22D-07 NBFU= 722 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= 737 736 736 737 737 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.77139999893 -1673.77139999875 0.000000000179 -1673.77140000 2 1.667713602288e+03 -9.538534855374e+03 3.388426892617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414426447 LenY= 1413857177 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. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 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= 6.38D-14 1.00D-09 XBig12= 4.19D+02 1.00D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.38D-14 1.00D-09 XBig12= 6.97D+01 1.16D+00. 135 vectors produced by pass 2 Test12= 6.38D-14 1.00D-09 XBig12= 6.16D-01 5.96D-02. 135 vectors produced by pass 3 Test12= 6.38D-14 1.00D-09 XBig12= 3.99D-03 5.88D-03. 135 vectors produced by pass 4 Test12= 6.38D-14 1.00D-09 XBig12= 1.24D-05 3.35D-04. 129 vectors produced by pass 5 Test12= 6.38D-14 1.00D-09 XBig12= 2.42D-08 1.35D-05. 64 vectors produced by pass 6 Test12= 6.38D-14 1.00D-09 XBig12= 3.74D-11 4.23D-07. 3 vectors produced by pass 7 Test12= 6.38D-14 1.00D-09 XBig12= 4.99D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 871 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.37 Bohr**3. 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23.97338 23.99882 24.04128 24.06635 24.08303 24.09602 24.17314 24.18104 24.18398 25.89053 26.12457 26.68277 35.40870 35.49013 35.52184 35.55428 35.61617 35.64707 49.97750 50.05922 215.77205 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 Cl O O N N N N N N C C C 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 0.398430 -0.122767 -0.436102 0.378845 0.306534 0.197408 -0.314718 -0.193263 0.035458 0.554940 -0.151071 0.537772 -0.937926 0.164931 -0.569083 -0.298959 -0.497096 -0.397618 0.044341 -0.121338 -0.164992 -0.131412 -0.203208 -0.006832 -0.245579 -1.064173 -0.657982 0.703692 0.217525 0.206092 0.168577 0.162729 0.173098 0.165078 0.174823 0.189136 0.170429 0.186171 0.212874 0.216921 0.215169 0.179627 0.177167 0.189208 0.187144 -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 23 24 25 26 27 28 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C 0.398430 -0.122767 -0.436102 0.378845 0.306534 0.197408 -0.314718 -0.193263 0.035458 0.554940 -0.151071 0.537772 -0.514309 0.333508 -0.406354 -0.125861 0.031941 -0.397618 0.044341 -0.121338 0.005437 0.054759 0.441756 0.172795 -0.068412 -0.874966 -0.470838 0.703692 0.00000 6.40961065e-01 6.47354861e-02 9.45333547e-01 5.26950682e+02 7.93470454e+01 3.20559372e+02 1.14840381e+01 -1.40197549e+00 3.92585013e+02 0.0007 0.0008 0.0013 1.9557 6.7477 10.7551 17.1654 24.5882 38.1563 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 16.5957 24.4700 38.1354 46.7329 56.6048 60.3791 75.2751 83.0569 110.7417 117.9356 132.1909 141.0432 150.4464 176.5670 185.1692 215.2283 248.3412 265.2346 275.8944 287.1789 292.4070 307.1582 328.9799 355.7265 367.1710 379.6998 406.8953 421.2506 462.1914 489.5007 492.7250 506.4561 518.4406 535.0465 539.2258 578.9687 605.2078 624.9514 642.3532 643.6660 676.6218 684.0217 719.5389 722.2467 727.5228 742.7905 750.8449 768.6105 774.0133 797.7289 822.4955 828.8781 828.9343 846.1852 867.8697 878.1138 928.8293 940.5483 960.4500 964.5171 979.0649 984.5645 1005.7014 1014.0160 1024.1593 1034.0893 1045.2551 1059.8222 1063.3499 1081.6221 1086.0229 1099.7087 1110.0114 1142.2055 1151.6776 1164.7367 1175.8861 1199.5545 1207.0729 1220.4488 1246.5562 1271.5773 1279.0723 1279.8601 1289.6610 1323.6849 1339.7452 1340.8547 1373.5190 1383.8121 1404.7809 1407.8529 1413.3320 1416.1117 1441.1261 1448.7107 1457.1279 1470.5261 1471.0508 1476.6012 1480.0707 1492.9321 1494.9381 1505.9720 1519.5793 1525.1786 1551.6223 1617.3777 1621.3596 1630.1005 1637.6900 1707.1280 3032.1856 3070.5805 3087.8974 3110.8817 3117.7364 3151.4489 3161.4730 3173.9310 3182.3472 3189.1970 3200.0902 3202.5752 3202.8202 3213.0400 3220.3923 3259.2255 3274.7677 6.5844 5.2454 6.8436 3.9689 4.8554 4.4088 6.7579 7.7290 5.1109 4.9432 1.4955 2.5429 1.5285 5.0104 3.0284 3.8311 3.9438 8.1852 7.0313 8.8960 4.3443 5.0968 5.6795 6.1037 4.8184 3.0205 5.3646 2.9895 3.6844 4.2767 4.1510 6.5924 3.7923 4.2201 3.3896 4.6873 4.6178 5.1481 5.7722 6.1505 6.1401 12.0812 3.7150 5.9693 2.5443 11.6914 3.9859 2.2949 2.0352 2.4577 4.4046 1.8233 2.1672 1.6039 4.1461 1.4113 1.4386 6.2316 6.1002 1.3450 3.3496 1.3520 1.3410 1.7253 4.1160 2.9481 2.3401 1.5565 1.4915 3.8429 3.1640 2.2508 2.1770 1.3661 1.3167 4.9623 1.8942 2.1077 1.1711 2.3391 1.8458 1.7816 3.3159 3.6735 1.8644 3.2759 2.5520 1.9085 2.0054 3.1094 7.1847 1.2489 4.4052 3.2342 3.6480 3.3164 1.2741 1.2634 1.1985 1.1783 3.3124 1.5795 1.5633 2.0610 1.1898 2.4006 4.8784 6.1949 7.2551 5.7613 6.4849 11.1890 1.0395 1.0356 1.0975 1.0605 1.1023 1.1023 1.1076 1.0889 1.1054 1.0917 1.0900 1.0909 1.0972 1.0959 1.0946 1.0936 1.1068 0.0011 0.0019 0.0059 0.0051 0.0092 0.0095 0.0226 0.0314 0.0369 0.0405 0.0154 0.0298 0.0204 0.0920 0.0612 0.1046 0.1433 0.3393 0.3153 0.4323 0.2189 0.2833 0.3622 0.4551 0.3827 0.2566 0.5233 0.3126 0.4637 0.6038 0.5938 0.9963 0.6005 0.7118 0.5807 0.9257 0.9965 1.1847 1.4033 1.5014 1.6562 3.3304 1.1332 1.8346 0.7934 3.8006 1.3240 0.7988 0.7184 0.9215 1.7556 0.7380 0.8774 0.6766 1.8399 0.6412 0.7312 3.2480 3.3155 0.7372 1.8918 0.7722 0.7991 1.0452 2.5437 1.8574 1.5064 1.0301 0.9936 2.6489 2.1987 1.6037 1.5804 1.0501 1.0289 3.9664 1.5432 1.7869 1.0053 2.0528 1.6899 1.6973 3.1963 3.5453 1.8270 3.3818 2.6988 2.0217 2.2290 3.5082 8.3537 1.4585 5.1844 3.8213 4.4638 4.1009 1.5939 1.6096 1.5281 1.5137 4.2753 2.0741 2.0584 2.7540 1.6187 3.2900 6.9199 9.5479 11.2371 9.0198 10.2474 19.2121 5.6310 5.7528 6.1658 6.0466 6.3127 6.4502 6.5226 6.4631 6.5958 6.5423 6.5769 6.5920 6.6314 6.6658 6.6883 6.8445 6.9932 0.2252 1.5002 1.3855 0.4637 1.5540 4.0410 2.2815 4.8550 5.6369 0.9837 0.0048 3.1655 1.1341 14.0806 6.0298 5.1263 3.8965 3.5317 6.6888 0.4675 13.3810 7.5966 1.5863 1.8840 0.5074 2.4316 11.0212 0.4331 12.9923 48.7005 1.4041 72.0621 2.7049 13.0773 30.0220 4.9873 8.3346 0.7868 6.5581 11.4798 8.8654 1.5755 0.4858 11.6002 18.7902 37.4829 17.1038 34.1178 112.3227 41.4519 6.3882 7.7254 11.1112 122.8388 34.8311 1.1648 7.8952 183.3653 59.9036 2.4474 4.5818 0.4764 0.2380 16.9755 33.5208 61.1717 82.6201 16.9476 69.4594 16.6472 66.3281 46.4285 12.4644 15.5244 1.4646 150.3459 12.6127 5.1902 3.4557 7.9139 36.4518 22.9305 27.4345 28.2791 14.0828 1.3268 4.0526 14.5334 79.8256 114.2377 164.8175 5.3441 194.7907 17.8835 37.2194 81.5148 82.8308 16.1210 4.8357 34.7025 237.3574 21.4116 14.7968 58.9467 48.1381 186.9455 473.8307 27.0913 1.0946 22.9826 28.1318 1111.3567 24.6788 31.4448 18.3362 29.6785 25.1918 4.7125 7.9354 8.7119 1.7000 13.4070 2.5377 0.8669 4.8967 0.1442 0.1633 1.0903 4.7691 0.05 -0.02 0.15 0.02 -0.02 -0.12 -0.12 -0.04 -0.10 -0.03 -0.01 -0.04 0.05 0.00 -0.04 -0.02 -0.02 -0.15 0.04 -0.00 -0.05 0.02 -0.00 -0.06 0.04 -0.01 -0.12 -0.03 0.00 0.03 -0.06 0.01 0.02 -0.06 0.03 0.10 0.04 -0.04 -0.04 -0.12 0.06 0.08 -0.13 0.08 0.16 -0.15 0.09 0.15 -0.04 0.02 0.12 -0.06 -0.02 -0.10 0.04 -0.01 -0.09 0.05 0.00 0.00 0.07 -0.00 -0.09 0.08 0.00 -0.05 -0.03 -0.03 -0.21 0.09 -0.00 0.03 0.01 0.00 0.02 0.10 -0.01 0.07 0.01 -0.00 0.07 0.05 -0.01 0.09 0.08 -0.08 -0.01 0.06 -0.06 -0.06 -0.14 0.07 0.07 -0.15 0.10 0.22 -0.20 0.12 0.20 -0.06 0.04 0.17 -0.04 0.02 0.07 0.02 0.00 0.13 0.09 -0.01 -0.11 0.11 0.01 -0.04 -0.10 0.03 -0.28 -0.02 -0.02 -0.14 0.02 -0.11 -0.27 0.13 -0.01 0.01 -0.02 0.01 0.01 0.13 -0.02 0.09 -0.02 -0.00 0.09 -0.09 0.14 -0.02 -0.05 -0.04 -0.09 0.04 -0.02 0.02 0.05 -0.02 0.03 0.00 -0.10 0.01 0.05 -0.03 0.02 0.06 -0.03 0.03 -0.04 -0.01 -0.05 0.06 -0.03 0.02 0.02 0.01 -0.01 0.04 0.02 0.02 0.00 0.07 -0.01 0.01 -0.04 -0.04 0.04 0.07 0.05 0.01 0.12 0.02 0.03 0.12 0.05 -0.02 0.06 -0.04 0.04 -0.02 0.02 -0.02 -0.08 -0.03 -0.02 -0.05 0.01 0.05 -0.21 0.03 0.05 -0.21 0.06 0.04 0.01 -0.02 0.01 -0.14 0.00 -0.06 0.09 0.00 -0.01 -0.09 -0.01 -0.08 0.14 -0.01 -0.06 0.05 -0.01 0.01 -0.04 -0.04 0.03 -0.08 -0.04 0.06 0.08 0.07 -0.00 0.16 0.02 0.03 0.17 0.07 -0.03 0.11 -0.04 -0.05 0.05 -0.08 -0.00 0.03 -0.03 0.08 -0.28 0.06 0.09 -0.29 0.11 0.10 -0.17 0.13 -0.02 -0.03 -0.25 0.03 0.24 0.07 0.04 -0.25 0.00 -0.08 0.16 0.01 0.01 -0.16 -0.01 -0.12 0.25 -0.01 0.09 -0.10 -0.07 0.02 0.03 -0.05 -0.03 -0.07 0.12 -0.10 0.12 0.02 0.06 -0.03 0.02 -0.09 0.06 0.08 -0.14 0.21 -0.02 0.03 0.04 -0.03 -0.13 0.18 0.02 -0.02 0.02 -0.04 -0.08 0.09 0.01 -0.00 -0.04 -0.06 0.02 0.02 -0.06 -0.13 0.12 0.05 -0.05 -0.00 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.711,-3.1065,2.9088;-.3484,2.5158,-2.116;-1.135,-1.501,.2059;-1.8539,.6593,.821;1.4978,-.2361,-1.195;-.5,-.3266,2.1429;-1.6101,1.4797,1.8824;1.0002,1.005,-.924;-.7989,.8863,2.6625;-2.5178,2.0577,-1.0946;-2.774,.9916,-.222;-3.4632,2.3359,-2.1048;-1.2457,2.8663,-1.0182;-3.9137,.1972,-.3319;-4.6041,1.5355,-2.2092;-4.8299,.4712,-1.3385;-3.2542,3.4728,-3.0736;-1.1556,-.5265,.9517;.2871,1.3156,-1.9972;2.2764,-.9222,-.2295;.313,.3007,-2.9775;1.1039,-.6804,-2.4223;.3803,-1.2625,2.8252;2.2886,-2.3186,-.2065;3.0178,-.1971,.7053;3.0483,-2.9905,.7458;3.7669,-.8654,1.6677;3.7732,-2.2558,1.6777;-1.4468,3.9262,-1.1585;-.7214,2.7438,-.0744;-4.0689,-.6162,.366;-5.3272,1.7513,-2.9879;-5.7215,-.1362,-1.4393;-4.0805,3.5305,-3.7833;-2.3257,3.3493,-3.6359;-3.1887,4.4316,-2.5499;-.1728,.2989,-3.9391;1.4198,-1.6358,-2.8084;.6658,-2.0297,2.1097;-.1397,-1.7185,3.6686;1.2672,-.735,3.1687;1.6917,-2.8879,-.9065;3.0068,.8837,.6857;3.0523,-4.0725,.7722;4.3367,-.3059,2.3981; 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 metyltetraprole CONF30 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 35 16 16 14 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 2 0 0 0 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 14.2400000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 726 A 726 1161 754 103 103 2808.6680445709 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 -0.0571013535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.080544 0.000000 6.637690 4.705777 0.000000 7.850968 3.786702 2.358405 0.000000 5.950203 3.439438 3.239444 4.012484 0.000000 5.955587 5.122553 2.352602 2.133640 3.891193 0.000000 7.876762 4.318924 3.452744 1.363529 4.698329 2.136099 0.000000 6.735327 2.349924 3.480760 3.363112 1.364335 3.664678 3.862065 0.000000 6.809010 5.068711 3.441983 2.134357 4.627644 1.352932 1.272228 4.014196 0.000000 9.744344 2.441255 4.033337 2.462892 4.625728 4.498658 3.165553 3.676163 4.294429 0.000000 9.089657 3.434214 3.013757 1.430010 4.550014 3.535771 2.453885 3.838981 3.497450 1.401237 0.000000 11.026103 3.120069 5.047990 3.736535 5.661759 5.823511 4.479464 4.805041 5.650402 1.411315 2.413963 0.000000 9.304772 1.460541 4.536987 2.936614 4.145296 4.554525 3.235657 2.918515 4.203273 1.509320 2.546386 2.525764 0.000000 9.787896 4.611998 3.300718 2.405345 5.497081 4.248856 3.443072 5.015001 4.375288 2.447763 1.393625 2.814303 3.835824 0.000000 11.597943 4.368111 5.204548 4.184876 6.434304 6.265100 5.070321 5.774186 6.215571 2.422249 2.755679 1.397506 3.803674 2.406595 0.000000 11.039381 4.986829 4.463965 3.681768 6.368727 5.612910 4.664603 5.869143 5.694626 2.814587 2.396682 2.435586 4.322659 1.388401 1.393467 0.000000 11.938194 3.205696 6.323333 5.004466 6.314009 7.016627 5.589088 5.367574 6.754305 2.541903 3.810296 1.508210 2.937062 4.322193 2.514459 3.808258 0.000000 6.701037 4.395209 1.227397 1.382261 3.425431 1.374314 2.257774 3.242128 2.247178 3.566636 2.510265 4.781319 3.924267 3.127089 5.112219 4.443056 6.049904 0.000000 7.949539 1.363183 3.848296 3.599574 2.125409 4.522959 4.321818 1.325439 4.803768 3.038612 3.553406 3.888158 2.390082 4.655252 4.900705 5.227860 4.283995 3.764446 0.000000 4.532963 4.718866 3.487387 4.545708 1.417390 3.700182 5.033303 2.413452 4.592543 5.710727 5.400820 6.861139 5.232568 6.291346 7.569649 7.325986 7.615213 3.651082 3.477028 0.000000 8.099416 2.467002 3.934032 4.387772 2.206664 5.222393 5.357950 2.277104 5.778284 3.827009 4.195188 4.377619 3.584778 4.987506 5.127607 5.400394 4.774496 4.275507 1.411312 3.591926 0.000000 6.878825 3.523996 3.548675 4.589358 1.363404 4.851713 5.528381 2.257491 5.650691 4.730432 4.761826 5.482491 4.480108 5.506052 6.126683 6.140857 6.055229 4.063645 2.198212 2.498336 1.377087 0.000000 4.707738 6.262768 3.035463 3.563921 4.297090 1.454755 3.517113 4.425243 2.456491 5.898101 4.931134 7.212957 5.870538 5.525999 7.616921 6.891154 8.392168 2.531933 5.469144 3.611457 6.010013 5.329118 0.000000 4.024129 5.828468 3.543909 5.204170 2.437034 4.154981 5.830135 3.636038 5.294788 6.560670 6.048768 7.638848 6.327201 6.694333 8.147002 7.728979 8.513683 4.051625 4.518886 1.396649 4.294480 2.999540 3.734748 0.000000 4.023293 5.162456 4.381247 4.947750 2.433756 3.802438 5.061147 2.858386 4.423993 6.242381 5.984825 7.504493 5.525659 7.019820 8.342017 8.136962 8.190625 4.193655 4.129015 1.396183 4.596437 3.698503 3.547672 2.421499 0.000000 2.730631 7.074378 4.473260 6.112118 3.709107 4.651750 6.555579 4.790290 5.788294 7.736503 7.119928 8.882430 7.473482 7.732615 9.368867 8.854024 9.802225 4.877177 5.804433 2.413544 5.672526 4.376599 3.798490 1.391225 2.793848 0.000000 2.730249 6.533308 5.154502 5.885095 3.706692 4.326928 5.870074 4.227235 4.990449 7.461384 7.057081 8.760993 6.801911 8.007448 9.532409 9.204762 9.518138 4.985805 5.504278 2.413310 5.904832 4.884044 3.600946 2.794494 1.390634 2.425280 0.000000 1.766023 7.358483 5.179401 6.394947 4.184350 4.711505 6.555583 5.009059 5.634409 8.115948 7.551170 9.367887 7.661148 8.315330 9.982986 9.515608 10.235977 5.273584 6.197799 2.767025 6.338758 5.139782 3.716923 2.399597 2.398782 1.390581 1.390362 0.000000 10.194179 2.028017 5.604775 3.841472 5.098792 5.466458 3.906318 3.817965 4.925475 2.154649 3.354112 2.736871 1.087893 4.546887 4.097249 4.838838 2.672041 4.936008 3.244250 6.183221 4.421562 5.415223 6.791988 7.338760 6.356797 8.466046 7.624297 8.573777 0.000000 8.522756 2.087918 4.274135 2.535646 3.880871 3.793808 2.493387 2.590293 3.308571 2.176845 2.702768 3.436073 1.086606 4.091737 4.592615 4.862311 3.992684 3.454887 2.598860 4.738190 3.932811 4.535423 5.066777 5.891154 4.820697 6.911319 6.017177 6.947476 1.760545 0.000000 9.473895 5.460043 3.068664 2.596204 5.793971 3.997325 3.569048 5.476202 4.268985 3.418887 2.146559 3.897033 4.691970 1.082953 3.398187 2.160294 5.405045 2.972970 5.319018 6.380529 5.587579 5.876806 5.124526 6.606371 7.107238 7.512447 7.947085 8.118363 5.461941 4.763335 0.000000 12.614867 5.112063 6.192928 5.269194 7.331111 7.344738 6.132792 6.697241 7.292496 3.401639 3.840091 2.143826 4.667073 3.386375 1.084420 2.146280 2.695977 6.173425 5.717670 8.518825 5.823716 6.898661 8.686246 9.071970 9.331426 10.323497 10.546266 10.983702 4.809819 5.539578 4.293846 0.000000 11.686125 6.030005 5.060175 4.549733 7.224134 6.335027 5.527065 6.837342 6.488579 3.898100 3.382526 3.413775 5.406003 2.146030 2.153101 1.083534 4.667245 5.168803 6.206638 8.126934 6.242731 6.917221 7.529017 8.393109 8.998806 9.477940 10.010686 10.215548 5.903762 5.929409 2.494091 2.473105 0.000000 12.888953 4.211680 7.064415 5.865278 7.211433 7.925751 6.512244 6.353567 7.701191 3.440983 4.564622 2.150661 4.015314 4.801145 2.594644 3.987234 1.090768 6.887285 5.212672 8.536150 5.512146 6.816316 9.302917 9.357962 9.188532 10.670383 10.517545 11.179643 3.739288 5.065388 5.866192 2.313572 4.651020 0.000000 11.576954 2.629554 6.300995 5.227111 5.782103 7.088024 5.870213 4.889991 6.932992 2.857172 4.173031 2.159884 2.872571 4.834663 3.242903 4.453352 1.092440 6.118577 3.694308 7.143397 4.085360 5.428959 8.386725 8.073283 7.744438 9.395368 9.111046 9.841125 2.691209 3.952773 5.897396 3.461582 5.339016 1.770282 0.000000 12.207628 3.453407 6.856252 5.232155 6.751821 7.203643 5.554426 5.650883 6.741592 2.864198 4.174293 2.159966 2.927692 4.834827 3.241443 4.454880 1.094501 6.401375 4.700630 7.994635 5.432205 6.676469 8.605390 9.003202 8.398952 10.239633 9.707036 10.538580 2.285940 3.881265 5.895586 3.456787 5.339797 1.768745 1.759354 0.000000 9.074254 2.875600 4.620164 5.061057 3.256877 6.122845 6.111510 3.311398 6.657144 4.084584 4.589416 4.282636 4.034135 5.197763 4.915056 5.336738 4.507482 5.056404 2.239716 4.609835 1.077327 2.211234 6.964203 5.180956 5.656564 6.568438 6.950727 7.324330 4.744741 4.605943 5.878008 5.438895 6.101301 5.073253 3.745948 5.301389 0.000000 6.758772 4.565189 3.953543 5.399661 2.137251 5.469438 6.394542 3.271118 6.419765 5.664238 5.583931 6.333508 5.529746 6.159498 6.833947 6.757078 6.929174 4.690579 3.263696 2.809519 2.236861 1.077718 5.740866 2.826834 4.119368 4.137601 5.112428 5.103701 6.471110 5.589292 6.422024 7.551558 7.424353 7.608839 6.290043 7.623507 2.749146 0.000000 4.261700 6.288600 2.673334 3.903836 3.851023 2.064155 4.188950 4.304020 3.309704 6.091756 5.137819 7.339592 6.116272 5.647329 7.689878 6.953170 8.515277 2.630209 5.310498 3.048371 5.606690 4.748860 1.087285 2.842810 3.295901 2.908568 3.341833 3.145463 7.114576 5.429664 5.239819 8.729092 7.548347 9.389919 8.419881 8.849722 6.535541 4.991086 0.000000 5.102320 7.171729 3.609457 4.086632 5.341675 2.096352 3.947217 5.459718 2.869096 6.527041 5.424063 7.798454 6.649028 5.823794 8.066363 7.201586 9.061225 3.135933 6.441200 4.654751 6.960785 6.302631 1.090641 4.612248 4.589737 4.508233 4.471341 4.423048 7.541311 5.853220 5.249799 9.124573 7.729796 9.930350 9.155098 9.262251 7.870664 6.662557 1.782089 0.000000 4.189390 6.411443 3.890503 4.146968 4.398237 2.083800 3.852116 4.455285 2.674718 6.348387 5.550681 7.721322 6.067573 6.321870 8.279454 7.677570 8.781567 3.290717 5.643837 3.549848 6.305542 5.593719 1.087629 3.865576 3.069593 3.758959 2.918622 3.288702 6.915085 5.155116 6.028605 9.358041 8.392547 9.753162 8.711714 8.902400 7.325575 6.046506 1.777522 1.787893 0.000000 4.870394 5.901254 3.339308 5.304536 2.674478 4.545678 6.144645 3.953881 5.760716 6.497287 5.954993 7.436263 6.461596 6.424119 7.803855 7.348549 8.343650 4.139663 4.564266 2.159738 4.044414 2.741581 4.276465 1.081942 3.405465 2.140396 3.876002 3.377974 7.506437 6.183236 6.321789 8.667130 7.925347 9.098945 7.905204 8.949562 4.777930 2.293215 3.299491 5.064919 4.628494 0.000000 4.875323 4.665871 4.803299 4.867741 2.658624 3.985733 4.806593 2.575303 4.288478 5.921929 5.852619 7.194261 4.991774 7.028567 8.168861 8.104387 7.748249 4.402861 3.844629 2.152319 4.584299 3.965810 4.010343 3.400975 1.081101 3.874944 2.145141 3.380523 5.700229 4.235255 7.240031 9.148970 9.040955 8.786763 7.293188 7.838407 5.642766 4.590739 3.999575 5.056666 3.436871 4.300043 0.000000 2.872211 7.956827 4.946340 6.816326 4.582971 5.341291 7.334678 5.733099 6.557033 8.490582 7.783257 9.581067 8.356144 8.244686 9.947734 9.339614 10.558991 5.505711 6.659386 3.395557 6.378764 5.050453 4.387594 2.148734 3.876092 1.082301 3.405534 2.154125 9.378096 7.837068 7.926077 10.875201 9.867321 11.376936 10.170385 11.059185 7.190686 4.628470 3.414290 4.911178 4.479786 2.464217 4.957191 0.000000 2.871281 7.091509 6.014439 6.460813 4.579833 4.843455 6.230482 4.887445 5.278797 8.048006 7.688343 9.385901 7.273097 8.704933 10.225224 9.929369 10.091581 5.683848 6.192544 3.395469 6.742109 5.816215 4.092782 3.876769 2.148708 3.405434 1.082288 2.153684 8.000620 6.403049 8.653340 11.253112 10.766691 11.125541 9.703485 10.176389 7.801417 6.114274 4.065770 4.862895 3.193665 4.958197 2.473136 4.298888 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3757,-.382,0;2.3095,1.994,-1.1737;.0332,-1.0605,1.589;1.3804,-1.5663,-.2794;-.8244,1.7484,.222;-.6844,-2.0901,-.4009;1.1532,-2.1554,-1.488;.0488,1.4792,-.7912;-.0803,-2.4598,-1.5536;3.3522,-.1063,-.4947;2.68,-1.1528,.1507;4.6319,.2568,-.0232;2.7251,.6694,-1.6274;3.225,-1.8264,1.2422;5.1726,-.423,1.0716;4.4785,-1.451,1.7065;5.414,1.3693,-.6754;.2142,-1.5071,.4602;1.1899,2.0263,-.3968;-2.1531,1.2575,.1717;1.0812,2.6605,.8592;-.2316,2.4593,1.223;-2.0966,-2.3386,-.1557;-2.8453,.9936,1.3557;-2.7602,1.026,-1.0641;-4.1472,.5058,1.3047;-4.0562,.5248,-1.1188;-4.7356,.2694,.067;3.4494,.8658,-2.4151;1.874,.1594,-2.0704;2.6678,-2.6293,1.7088;6.1553,-.1397,1.4322;4.9177,-1.9633,2.5543;6.3723,1.5113,-.174;4.8649,2.3131,-.6418;5.6115,1.1487,-1.7291;1.8498,3.1835,1.4036;-.7793,2.7754,2.0958;-2.3953,-1.7353,.6981;-2.2583,-3.3948,.0631;-2.67,-2.0421,-1.0311;-2.3711,1.1396,2.3171;-2.2224,1.2309,-1.9794;-4.6827,.2914,2.2204;-4.5266,.3374,-2.0754; 0.3796959 0.1045213 0.0942699 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= 726 RedAO= T EigKep= 1.20D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.22D-07 NBFU= 722 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= 737 737 737 737 737 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.77139999878 -1673.77140000 1 1.667713602001e+03 -9.538534854138e+03 3.388426891669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414426447 LenY= 1413857177 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. PT1036.300S Tue Oct 8 07:17:55 2024 -101.55976 -19.15919 -19.11597 -14.41533 -14.41327 -14.41006 -14.40964 -14.40658 -14.33717 -10.32557 -10.25607 -10.24241 -10.23667 -10.23510 -10.23176 -10.21563 -10.20971 -10.19903 -10.19653 -10.19302 -10.19243 -10.19146 -10.18969 -10.18662 -10.18401 -10.18028 -10.17296 -10.16185 -9.47438 -7.23880 -7.22932 -7.22897 -1.17265 -1.08519 -1.05908 -1.05217 -0.99376 -0.92176 -0.90449 -0.87509 -0.86997 -0.82590 -0.80042 -0.79252 -0.78636 -0.76882 -0.75682 -0.73738 -0.71876 -0.68928 -0.68658 -0.65292 -0.64564 -0.63115 -0.61893 -0.60619 -0.59747 -0.57070 -0.55945 -0.54909 -0.53569 -0.52058 -0.50681 -0.49739 -0.49464 -0.49126 -0.48333 -0.47548 -0.47172 -0.46024 -0.45251 -0.45057 -0.44090 -0.44046 -0.43402 -0.42881 -0.42080 -0.42021 -0.41731 -0.40364 -0.40036 -0.39373 -0.39137 -0.39051 -0.37799 -0.37440 -0.37122 -0.36851 -0.35620 -0.35321 -0.34706 -0.33718 -0.32644 -0.32269 -0.30761 -0.29559 -0.27931 -0.27646 -0.27421 -0.26741 -0.25810 -0.25575 -0.22972 -0.04723 -0.04359 -0.03660 -0.03131 -0.02323 0.00308 0.00634 0.00923 0.01123 0.01785 0.02278 0.02542 0.02667 0.03108 0.03459 0.04020 0.04339 0.04561 0.04905 0.05047 0.05390 0.05670 0.06129 0.06653 0.06851 0.07290 0.07368 0.07828 0.08086 0.08200 0.08857 0.08973 0.09417 0.09594 0.09986 0.10129 0.10605 0.10966 0.11154 0.11359 0.11670 0.11959 0.12395 0.12677 0.12842 0.13047 0.13397 0.13439 0.13994 0.14230 0.14419 0.14891 0.15276 0.15419 0.15486 0.15702 0.15947 0.16393 0.16565 0.16842 0.17033 0.17325 0.17781 0.17931 0.18017 0.18347 0.18414 0.18616 0.19097 0.19381 0.19523 0.19677 0.20224 0.20342 0.20605 0.20825 0.20936 0.21218 0.21439 0.21607 0.21952 0.22138 0.22262 0.22344 0.22408 0.22911 0.23132 0.23332 0.23679 0.23918 0.23934 0.24243 0.24461 0.24522 0.24907 0.24978 0.25258 0.25371 0.25645 0.26058 0.26291 0.26494 0.26769 0.27139 0.27555 0.27740 0.27969 0.28245 0.28646 0.28784 0.29050 0.29218 0.29492 0.29636 0.29786 0.30252 0.30382 0.30851 0.31143 0.31610 0.31706 0.31970 0.32194 0.32393 0.32836 0.32983 0.33369 0.34251 0.34357 0.34749 0.34901 0.35202 0.35445 0.35655 0.36228 0.36381 0.36923 0.37530 0.37782 0.38266 0.38356 0.38798 0.39362 0.39545 0.40178 0.41239 0.41280 0.41739 0.42254 0.42633 0.43321 0.43671 0.44146 0.44883 0.45753 0.46215 0.46636 0.46794 0.47427 0.47695 0.48214 0.48909 0.49416 0.50181 0.50543 0.50811 0.51912 0.52454 0.53073 0.53168 0.53601 0.53769 0.54777 0.55411 0.55898 0.56754 0.57142 0.57823 0.58392 0.59395 0.59929 0.60090 0.60353 0.60610 0.60921 0.61497 0.61746 0.62695 0.63302 0.64066 0.64393 0.65128 0.65265 0.65736 0.66672 0.67157 0.67315 0.67608 0.68594 0.68935 0.69039 0.69647 0.70123 0.70647 0.71027 0.71455 0.71602 0.71915 0.72579 0.72736 0.73053 0.73403 0.73989 0.74587 0.74769 0.75607 0.76079 0.76374 0.77083 0.77437 0.77901 0.78650 0.79478 0.79766 0.79936 0.81027 0.81805 0.82125 0.82507 0.83677 0.84326 0.84370 0.85147 0.85335 0.85866 0.86173 0.86281 0.86567 0.87022 0.87895 0.87979 0.88621 0.88864 0.89526 0.90447 0.90820 0.91476 0.92502 0.92768 0.93014 0.93450 0.93926 0.94442 0.94847 0.95245 0.96390 0.96783 0.97412 0.97985 0.98194 0.99739 1.00110 1.01004 1.01525 1.01794 1.02217 1.02715 1.03142 1.03901 1.04286 1.04820 1.05735 1.06809 1.06832 1.07928 1.08178 1.09203 1.09523 1.10320 1.10739 1.11527 1.11930 1.12758 1.13230 1.14180 1.15005 1.15871 1.16531 1.17489 1.19296 1.19874 1.20107 1.23744 1.24003 1.24816 1.25409 1.27603 1.28684 1.29660 1.30218 1.30878 1.31217 1.32370 1.33337 1.34113 1.34595 1.35096 1.35853 1.37336 1.38421 1.38918 1.40644 1.41285 1.42413 1.43579 1.44735 1.45153 1.46233 1.47757 1.48537 1.49420 1.49656 1.50506 1.51006 1.51467 1.52275 1.53134 1.53681 1.54934 1.55088 1.55743 1.56510 1.57178 1.57445 1.58127 1.59258 1.59516 1.60593 1.60882 1.61465 1.61802 1.62361 1.63145 1.63740 1.64389 1.64654 1.65753 1.67459 1.67640 1.68312 1.69132 1.69799 1.70013 1.71419 1.71835 1.72801 1.73496 1.74467 1.75342 1.75900 1.76885 1.77298 1.78030 1.78971 1.79579 1.80058 1.80697 1.81705 1.82755 1.83387 1.84221 1.86107 1.86719 1.86917 1.88875 1.89500 1.90346 1.91195 1.91959 1.92042 1.92189 1.92919 1.93401 1.93927 1.94771 1.94840 1.96025 1.96639 1.97177 1.98116 1.98190 1.98890 1.99589 2.00262 2.00793 2.02206 2.03503 2.04879 2.05422 2.05553 2.07097 2.07580 2.08205 2.09148 2.10039 2.11499 2.12163 2.13582 2.15650 2.16128 2.16336 2.18876 2.19324 2.20149 2.20590 2.22614 2.23964 2.25986 2.26982 2.27881 2.28774 2.30473 2.30907 2.31400 2.32434 2.34599 2.35571 2.36785 2.38053 2.40155 2.40604 2.41761 2.42482 2.43746 2.44307 2.45658 2.46254 2.46809 2.47933 2.49499 2.50948 2.51341 2.54114 2.54534 2.56198 2.56340 2.57110 2.57560 2.57994 2.58679 2.59803 2.60572 2.61768 2.62251 2.62825 2.64023 2.64654 2.67232 2.68418 2.69656 2.70142 2.71039 2.71697 2.72598 2.72957 2.73521 2.75215 2.75835 2.76096 2.76570 2.77131 2.77386 2.78223 2.78785 2.79454 2.80187 2.81295 2.81720 2.82541 2.82885 2.83804 2.84149 2.84259 2.85802 2.86950 2.87562 2.88244 2.88924 2.90299 2.90472 2.91559 2.92388 2.93072 2.93416 2.93925 2.95165 2.96108 2.97175 2.98608 2.99254 3.00411 3.02491 3.03351 3.05786 3.07597 3.08144 3.09587 3.10414 3.11785 3.13668 3.15766 3.18359 3.19030 3.19456 3.20304 3.21361 3.22959 3.24616 3.26399 3.31889 3.33586 3.35769 3.36280 3.37901 3.38733 3.39056 3.41166 3.44374 3.45583 3.48952 3.51357 3.52250 3.53739 3.56079 3.59485 3.60147 3.62420 3.65842 3.68452 3.73565 3.74625 3.77109 3.78072 3.80144 3.80748 3.84169 3.84442 3.87731 3.89421 3.91281 3.92655 3.94838 3.97209 3.98736 3.99713 4.01883 4.03528 4.04949 4.06132 4.06529 4.12178 4.12943 4.14748 4.16033 4.18819 4.20526 4.22763 4.25055 4.27961 4.32347 4.38886 4.66155 4.77858 4.81618 4.84060 4.85887 4.99576 5.09818 5.13963 5.17029 5.18570 5.31069 5.35108 5.45081 5.76228 5.82218 5.85075 9.77949 23.60363 23.62402 23.81201 23.87679 23.88944 23.93158 23.93469 23.95376 23.96237 23.97146 23.97338 23.99882 24.04128 24.06635 24.08303 24.09602 24.17314 24.18104 24.18398 25.89053 26.12457 26.68277 35.40870 35.49013 35.52184 35.55428 35.61617 35.64707 49.97750 50.05922 215.77205 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 Cl O O N N N N N N C C C 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 0.398430 -0.122767 -0.436102 0.378845 0.306534 0.197408 -0.314718 -0.193263 0.035458 0.554940 -0.151071 0.537772 -0.937926 0.164931 -0.569083 -0.298959 -0.497096 -0.397618 0.044341 -0.121338 -0.164992 -0.131412 -0.203208 -0.006832 -0.245579 -1.064173 -0.657982 0.703692 0.217525 0.206092 0.168577 0.162729 0.173098 0.165078 0.174823 0.189136 0.170429 0.186171 0.212874 0.216921 0.215169 0.179627 0.177167 0.189208 0.187144 0.00000 1.6292 0.1645 2.4028 2.9077 -150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036 11.4023 -6.4999 -4.9024 3.0452 2.9084 0.3036 226.9267 -23.4851 6.0420 -15.7680 0.2697 25.1118 -14.9076 24.5439 50.3859 -19.5597 -11426.5491 -2580.1529 -1230.2715 181.0075 123.5068 83.0212 -20.4094 -25.5154 -21.8377 -2365.0040 -1911.2465 -652.0867 -67.4906 58.8633 -31.6714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction metyltetraprole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.7714 RMSD=2.297e-09 Dipole=-0.7651878,-0.4897556,-0.6952015 Quadrupole=2.3695663,-2.3291572,-0.0404091,-3.3844592,6.2706576,-2.794245 PG=C01 [X(C19H17Cl1N6O2)] 0 4.7110004983 -3.1065324367 2.9087904607 0 -0.3483851539 2.5157616925 -2.1160186473 0 -1.1349706236 -1.5010208118 0.2058510635 0 -1.8538724641 0.659268434 0.8209953815 0 1.497828249 -0.2361488965 -1.1950294396 0 -0.4999875547 -0.3265923271 2.1429242084 0 -1.6101110658 1.4797015986 1.8824471623 0 1.000235957 1.0049663439 -0.9240201297 0 -0.7989033452 0.8863230021 2.6624528773 0 -2.5178433346 2.0576796735 -1.09457931 0 -2.7739886799 0.9916264927 -0.2220059221 0 -3.4632465239 2.3359155433 -2.1048309698 0 -1.2457051812 2.8663104243 -1.0182430458 0 -3.9137401942 0.1972184472 -0.3318869788 0 -4.6040629946 1.5354936217 -2.2091649338 0 -4.8298691929 0.4711958367 -1.3385152682 0 -3.2541759483 3.4727648884 -3.0736247964 0 -1.1556076831 -0.5264716846 0.9517273803 0 0.287117589 1.3156411199 -1.9972073781 0 2.2763734729 -0.9221765929 -0.2295100211 0 0.3129745077 0.3006970019 -2.9775237475 0 1.1038658595 -0.6804367593 -2.4223328481 0 0.3802551074 -1.2624980231 2.8252467655 0 2.2886071047 -2.3185819272 -0.206456172 0 3.0178257858 -0.197121 0.7053003388 0 3.0483175993 -2.9905087838 0.745836464 0 3.7668700983 -0.8654434012 1.6676627368 0 3.7732068498 -2.2557546912 1.6777103009 0 -1.446848884 3.9262084151 -1.1584854963 0 -0.7214330767 2.7438205725 -0.0743956612 0 -4.0689297971 -0.6161892598 0.3660179651 0 -5.3271873802 1.7512606223 -2.9879469642 0 -5.721482734 -0.1361874246 -1.4392954951 0 -4.0805017543 3.53053592 -3.783288813 0 -2.3256998623 3.3493272416 -3.6358704342 0 -3.1886755409 4.4316128352 -2.549934051 0 -0.1728269846 0.2988649311 -3.9390989337 0 1.4198020648 -1.635759289 -2.8083630222 0 0.6657561738 -2.0297282061 2.1096799648 0 -0.1397405709 -1.718469621 3.6685690365 0 1.2672429033 -0.7350453207 3.1687329257 0 1.6916898575 -2.8879454006 -0.9065368953 0 3.0068073571 0.8837455775 0.6856879589 0 3.0522910939 -4.0724827693 0.7721530467 0 4.3366948382 -0.3059287096 2.3981356032 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.711,-3.1065,2.9088;-.3484,2.5158,-2.116;-1.135,-1.501,.2059;-1.8539,.6593,.821;1.4978,-.2361,-1.195;-.5,-.3266,2.1429;-1.6101,1.4797,1.8824;1.0002,1.005,-.924;-.7989,.8863,2.6625;-2.5178,2.0577,-1.0946;-2.774,.9916,-.222;-3.4632,2.3359,-2.1048;-1.2457,2.8663,-1.0182;-3.9137,.1972,-.3319;-4.6041,1.5355,-2.2092;-4.8299,.4712,-1.3385;-3.2542,3.4728,-3.0736;-1.1556,-.5265,.9517;.2871,1.3156,-1.9972;2.2764,-.9222,-.2295;.313,.3007,-2.9775;1.1039,-.6804,-2.4223;.3803,-1.2625,2.8252;2.2886,-2.3186,-.2065;3.0178,-.1971,.7053;3.0483,-2.9905,.7458;3.7669,-.8654,1.6677;3.7732,-2.2558,1.6777;-1.4468,3.9262,-1.1585;-.7214,2.7438,-.0744;-4.0689,-.6162,.366;-5.3272,1.7513,-2.9879;-5.7215,-.1362,-1.4393;-4.0805,3.5305,-3.7833;-2.3257,3.3493,-3.6359;-3.1887,4.4316,-2.5499;-.1728,.2989,-3.9391;1.4198,-1.6358,-2.8084;.6658,-2.0297,2.1097;-.1397,-1.7185,3.6686;1.2672,-.735,3.1687;1.6917,-2.8879,-.9065;3.0068,.8837,.6857;3.0523,-4.0725,.7722;4.3367,-.3059,2.3981; 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 metyltetraprole CONF30 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 35 16 16 14 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 2 0 0 0 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 14.2400000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 726 A 726 1161 754 103 103 2808.6680445709 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 -0.0571013535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.080544 0.000000 6.637690 4.705777 0.000000 7.850968 3.786702 2.358405 0.000000 5.950203 3.439438 3.239444 4.012484 0.000000 5.955587 5.122553 2.352602 2.133640 3.891193 0.000000 7.876762 4.318924 3.452744 1.363529 4.698329 2.136099 0.000000 6.735327 2.349924 3.480760 3.363112 1.364335 3.664678 3.862065 0.000000 6.809010 5.068711 3.441983 2.134357 4.627644 1.352932 1.272228 4.014196 0.000000 9.744344 2.441255 4.033337 2.462892 4.625728 4.498658 3.165553 3.676163 4.294429 0.000000 9.089657 3.434214 3.013757 1.430010 4.550014 3.535771 2.453885 3.838981 3.497450 1.401237 0.000000 11.026103 3.120069 5.047990 3.736535 5.661759 5.823511 4.479464 4.805041 5.650402 1.411315 2.413963 0.000000 9.304772 1.460541 4.536987 2.936614 4.145296 4.554525 3.235657 2.918515 4.203273 1.509320 2.546386 2.525764 0.000000 9.787896 4.611998 3.300718 2.405345 5.497081 4.248856 3.443072 5.015001 4.375288 2.447763 1.393625 2.814303 3.835824 0.000000 11.597943 4.368111 5.204548 4.184876 6.434304 6.265100 5.070321 5.774186 6.215571 2.422249 2.755679 1.397506 3.803674 2.406595 0.000000 11.039381 4.986829 4.463965 3.681768 6.368727 5.612910 4.664603 5.869143 5.694626 2.814587 2.396682 2.435586 4.322659 1.388401 1.393467 0.000000 11.938194 3.205696 6.323333 5.004466 6.314009 7.016627 5.589088 5.367574 6.754305 2.541903 3.810296 1.508210 2.937062 4.322193 2.514459 3.808258 0.000000 6.701037 4.395209 1.227397 1.382261 3.425431 1.374314 2.257774 3.242128 2.247178 3.566636 2.510265 4.781319 3.924267 3.127089 5.112219 4.443056 6.049904 0.000000 7.949539 1.363183 3.848296 3.599574 2.125409 4.522959 4.321818 1.325439 4.803768 3.038612 3.553406 3.888158 2.390082 4.655252 4.900705 5.227860 4.283995 3.764446 0.000000 4.532963 4.718866 3.487387 4.545708 1.417390 3.700182 5.033303 2.413452 4.592543 5.710727 5.400820 6.861139 5.232568 6.291346 7.569649 7.325986 7.615213 3.651082 3.477028 0.000000 8.099416 2.467002 3.934032 4.387772 2.206664 5.222393 5.357950 2.277104 5.778284 3.827009 4.195188 4.377619 3.584778 4.987506 5.127607 5.400394 4.774496 4.275507 1.411312 3.591926 0.000000 6.878825 3.523996 3.548675 4.589358 1.363404 4.851713 5.528381 2.257491 5.650691 4.730432 4.761826 5.482491 4.480108 5.506052 6.126683 6.140857 6.055229 4.063645 2.198212 2.498336 1.377087 0.000000 4.707738 6.262768 3.035463 3.563921 4.297090 1.454755 3.517113 4.425243 2.456491 5.898101 4.931134 7.212957 5.870538 5.525999 7.616921 6.891154 8.392168 2.531933 5.469144 3.611457 6.010013 5.329118 0.000000 4.024129 5.828468 3.543909 5.204170 2.437034 4.154981 5.830135 3.636038 5.294788 6.560670 6.048768 7.638848 6.327201 6.694333 8.147002 7.728979 8.513683 4.051625 4.518886 1.396649 4.294480 2.999540 3.734748 0.000000 4.023293 5.162456 4.381247 4.947750 2.433756 3.802438 5.061147 2.858386 4.423993 6.242381 5.984825 7.504493 5.525659 7.019820 8.342017 8.136962 8.190625 4.193655 4.129015 1.396183 4.596437 3.698503 3.547672 2.421499 0.000000 2.730631 7.074378 4.473260 6.112118 3.709107 4.651750 6.555579 4.790290 5.788294 7.736503 7.119928 8.882430 7.473482 7.732615 9.368867 8.854024 9.802225 4.877177 5.804433 2.413544 5.672526 4.376599 3.798490 1.391225 2.793848 0.000000 2.730249 6.533308 5.154502 5.885095 3.706692 4.326928 5.870074 4.227235 4.990449 7.461384 7.057081 8.760993 6.801911 8.007448 9.532409 9.204762 9.518138 4.985805 5.504278 2.413310 5.904832 4.884044 3.600946 2.794494 1.390634 2.425280 0.000000 1.766023 7.358483 5.179401 6.394947 4.184350 4.711505 6.555583 5.009059 5.634409 8.115948 7.551170 9.367887 7.661148 8.315330 9.982986 9.515608 10.235977 5.273584 6.197799 2.767025 6.338758 5.139782 3.716923 2.399597 2.398782 1.390581 1.390362 0.000000 10.194179 2.028017 5.604775 3.841472 5.098792 5.466458 3.906318 3.817965 4.925475 2.154649 3.354112 2.736871 1.087893 4.546887 4.097249 4.838838 2.672041 4.936008 3.244250 6.183221 4.421562 5.415223 6.791988 7.338760 6.356797 8.466046 7.624297 8.573777 0.000000 8.522756 2.087918 4.274135 2.535646 3.880871 3.793808 2.493387 2.590293 3.308571 2.176845 2.702768 3.436073 1.086606 4.091737 4.592615 4.862311 3.992684 3.454887 2.598860 4.738190 3.932811 4.535423 5.066777 5.891154 4.820697 6.911319 6.017177 6.947476 1.760545 0.000000 9.473895 5.460043 3.068664 2.596204 5.793971 3.997325 3.569048 5.476202 4.268985 3.418887 2.146559 3.897033 4.691970 1.082953 3.398187 2.160294 5.405045 2.972970 5.319018 6.380529 5.587579 5.876806 5.124526 6.606371 7.107238 7.512447 7.947085 8.118363 5.461941 4.763335 0.000000 12.614867 5.112063 6.192928 5.269194 7.331111 7.344738 6.132792 6.697241 7.292496 3.401639 3.840091 2.143826 4.667073 3.386375 1.084420 2.146280 2.695977 6.173425 5.717670 8.518825 5.823716 6.898661 8.686246 9.071970 9.331426 10.323497 10.546266 10.983702 4.809819 5.539578 4.293846 0.000000 11.686125 6.030005 5.060175 4.549733 7.224134 6.335027 5.527065 6.837342 6.488579 3.898100 3.382526 3.413775 5.406003 2.146030 2.153101 1.083534 4.667245 5.168803 6.206638 8.126934 6.242731 6.917221 7.529017 8.393109 8.998806 9.477940 10.010686 10.215548 5.903762 5.929409 2.494091 2.473105 0.000000 12.888953 4.211680 7.064415 5.865278 7.211433 7.925751 6.512244 6.353567 7.701191 3.440983 4.564622 2.150661 4.015314 4.801145 2.594644 3.987234 1.090768 6.887285 5.212672 8.536150 5.512146 6.816316 9.302917 9.357962 9.188532 10.670383 10.517545 11.179643 3.739288 5.065388 5.866192 2.313572 4.651020 0.000000 11.576954 2.629554 6.300995 5.227111 5.782103 7.088024 5.870213 4.889991 6.932992 2.857172 4.173031 2.159884 2.872571 4.834663 3.242903 4.453352 1.092440 6.118577 3.694308 7.143397 4.085360 5.428959 8.386725 8.073283 7.744438 9.395368 9.111046 9.841125 2.691209 3.952773 5.897396 3.461582 5.339016 1.770282 0.000000 12.207628 3.453407 6.856252 5.232155 6.751821 7.203643 5.554426 5.650883 6.741592 2.864198 4.174293 2.159966 2.927692 4.834827 3.241443 4.454880 1.094501 6.401375 4.700630 7.994635 5.432205 6.676469 8.605390 9.003202 8.398952 10.239633 9.707036 10.538580 2.285940 3.881265 5.895586 3.456787 5.339797 1.768745 1.759354 0.000000 9.074254 2.875600 4.620164 5.061057 3.256877 6.122845 6.111510 3.311398 6.657144 4.084584 4.589416 4.282636 4.034135 5.197763 4.915056 5.336738 4.507482 5.056404 2.239716 4.609835 1.077327 2.211234 6.964203 5.180956 5.656564 6.568438 6.950727 7.324330 4.744741 4.605943 5.878008 5.438895 6.101301 5.073253 3.745948 5.301389 0.000000 6.758772 4.565189 3.953543 5.399661 2.137251 5.469438 6.394542 3.271118 6.419765 5.664238 5.583931 6.333508 5.529746 6.159498 6.833947 6.757078 6.929174 4.690579 3.263696 2.809519 2.236861 1.077718 5.740866 2.826834 4.119368 4.137601 5.112428 5.103701 6.471110 5.589292 6.422024 7.551558 7.424353 7.608839 6.290043 7.623507 2.749146 0.000000 4.261700 6.288600 2.673334 3.903836 3.851023 2.064155 4.188950 4.304020 3.309704 6.091756 5.137819 7.339592 6.116272 5.647329 7.689878 6.953170 8.515277 2.630209 5.310498 3.048371 5.606690 4.748860 1.087285 2.842810 3.295901 2.908568 3.341833 3.145463 7.114576 5.429664 5.239819 8.729092 7.548347 9.389919 8.419881 8.849722 6.535541 4.991086 0.000000 5.102320 7.171729 3.609457 4.086632 5.341675 2.096352 3.947217 5.459718 2.869096 6.527041 5.424063 7.798454 6.649028 5.823794 8.066363 7.201586 9.061225 3.135933 6.441200 4.654751 6.960785 6.302631 1.090641 4.612248 4.589737 4.508233 4.471341 4.423048 7.541311 5.853220 5.249799 9.124573 7.729796 9.930350 9.155098 9.262251 7.870664 6.662557 1.782089 0.000000 4.189390 6.411443 3.890503 4.146968 4.398237 2.083800 3.852116 4.455285 2.674718 6.348387 5.550681 7.721322 6.067573 6.321870 8.279454 7.677570 8.781567 3.290717 5.643837 3.549848 6.305542 5.593719 1.087629 3.865576 3.069593 3.758959 2.918622 3.288702 6.915085 5.155116 6.028605 9.358041 8.392547 9.753162 8.711714 8.902400 7.325575 6.046506 1.777522 1.787893 0.000000 4.870394 5.901254 3.339308 5.304536 2.674478 4.545678 6.144645 3.953881 5.760716 6.497287 5.954993 7.436263 6.461596 6.424119 7.803855 7.348549 8.343650 4.139663 4.564266 2.159738 4.044414 2.741581 4.276465 1.081942 3.405465 2.140396 3.876002 3.377974 7.506437 6.183236 6.321789 8.667130 7.925347 9.098945 7.905204 8.949562 4.777930 2.293215 3.299491 5.064919 4.628494 0.000000 4.875323 4.665871 4.803299 4.867741 2.658624 3.985733 4.806593 2.575303 4.288478 5.921929 5.852619 7.194261 4.991774 7.028567 8.168861 8.104387 7.748249 4.402861 3.844629 2.152319 4.584299 3.965810 4.010343 3.400975 1.081101 3.874944 2.145141 3.380523 5.700229 4.235255 7.240031 9.148970 9.040955 8.786763 7.293188 7.838407 5.642766 4.590739 3.999575 5.056666 3.436871 4.300043 0.000000 2.872211 7.956827 4.946340 6.816326 4.582971 5.341291 7.334678 5.733099 6.557033 8.490582 7.783257 9.581067 8.356144 8.244686 9.947734 9.339614 10.558991 5.505711 6.659386 3.395557 6.378764 5.050453 4.387594 2.148734 3.876092 1.082301 3.405534 2.154125 9.378096 7.837068 7.926077 10.875201 9.867321 11.376936 10.170385 11.059185 7.190686 4.628470 3.414290 4.911178 4.479786 2.464217 4.957191 0.000000 2.871281 7.091509 6.014439 6.460813 4.579833 4.843455 6.230482 4.887445 5.278797 8.048006 7.688343 9.385901 7.273097 8.704933 10.225224 9.929369 10.091581 5.683848 6.192544 3.395469 6.742109 5.816215 4.092782 3.876769 2.148708 3.405434 1.082288 2.153684 8.000620 6.403049 8.653340 11.253112 10.766691 11.125541 9.703485 10.176389 7.801417 6.114274 4.065770 4.862895 3.193665 4.958197 2.473136 4.298888 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3757,-.382,0;2.3095,1.994,-1.1737;.0332,-1.0605,1.589;1.3804,-1.5663,-.2794;-.8244,1.7484,.222;-.6844,-2.0901,-.4009;1.1532,-2.1554,-1.488;.0488,1.4792,-.7912;-.0803,-2.4598,-1.5536;3.3522,-.1063,-.4947;2.68,-1.1528,.1507;4.6319,.2568,-.0232;2.7251,.6694,-1.6274;3.225,-1.8264,1.2422;5.1726,-.423,1.0716;4.4785,-1.451,1.7065;5.414,1.3693,-.6754;.2142,-1.5071,.4602;1.1899,2.0263,-.3968;-2.1531,1.2575,.1717;1.0812,2.6605,.8592;-.2316,2.4593,1.223;-2.0966,-2.3386,-.1557;-2.8453,.9936,1.3557;-2.7602,1.026,-1.0641;-4.1472,.5058,1.3047;-4.0562,.5248,-1.1188;-4.7356,.2694,.067;3.4494,.8658,-2.4151;1.874,.1594,-2.0704;2.6678,-2.6293,1.7088;6.1553,-.1397,1.4322;4.9177,-1.9633,2.5543;6.3723,1.5113,-.174;4.8649,2.3131,-.6418;5.6115,1.1487,-1.7291;1.8498,3.1835,1.4036;-.7793,2.7754,2.0958;-2.3953,-1.7353,.6981;-2.2583,-3.3948,.0631;-2.67,-2.0421,-1.0311;-2.3711,1.1396,2.3171;-2.2224,1.2309,-1.9794;-4.6827,.2914,2.2204;-4.5266,.3374,-2.0754; 0.3796959 0.1045213 0.0942699 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= 726 RedAO= T EigKep= 1.20D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.22D-07 NBFU= 722 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= 737 737 737 737 737 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.77139999879 -1673.77139999886 -0.000000000070 -1673.77140000 2 1.667713602207e+03 -9.538534854327e+03 3.388426891652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414426447 LenY= 1413857177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3977 281.93 0.0227 0.000 103 104 0.69052 103 105 0.13114 -1673.60978795 2 Singlet-A 4.4911 276.06 0.4521 0.000 103 104 -0.12529 103 105 0.68114 3 Singlet-A 4.6507 266.59 0.0119 0.000 98 105 0.10404 99 105 0.17069 103 107 0.65387 4 Singlet-A 4.6912 264.29 0.0770 0.000 103 106 0.69452 5 Singlet-A 4.9685 249.54 0.0106 0.000 100 104 -0.12930 100 108 0.11945 101 104 0.39134 101 105 0.20409 101 106 0.11915 101 108 -0.11100 102 105 -0.25465 102 106 -0.33152 103 108 0.14969 6 Singlet-A 5.0123 247.36 0.1203 0.000 102 104 0.67753 102 105 0.11999 7 Singlet-A 5.0837 243.89 0.0012 0.000 101 104 -0.16819 103 108 0.67687 8 Singlet-A 5.1635 240.11 0.0256 0.000 101 104 0.45923 102 105 0.44279 102 106 0.17075 9 Singlet-A 5.1864 239.06 0.0108 0.000 100 104 -0.15923 101 104 -0.29315 101 105 0.34384 101 106 0.14318 102 104 -0.10306 102 105 0.38883 102 106 -0.20679 10 Singlet-A 5.3373 232.30 0.0163 0.000 99 104 -0.11915 100 104 0.12502 100 105 0.12130 101 105 0.44136 101 106 0.14737 102 105 -0.20793 102 106 0.39193 102 108 -0.10532 PT48269.600S Tue Oct 8 08:59:00 2024 -101.55976 -19.15919 -19.11597 -14.41533 -14.41327 -14.41006 -14.40964 -14.40658 -14.33717 -10.32557 -10.25607 -10.24241 -10.23667 -10.23510 -10.23176 -10.21563 -10.20971 -10.19903 -10.19653 -10.19302 -10.19243 -10.19146 -10.18969 -10.18662 -10.18401 -10.18028 -10.17296 -10.16185 -9.47438 -7.23880 -7.22932 -7.22897 -1.17265 -1.08519 -1.05908 -1.05217 -0.99376 -0.92176 -0.90449 -0.87509 -0.86997 -0.82590 -0.80042 -0.79252 -0.78636 -0.76882 -0.75682 -0.73738 -0.71876 -0.68928 -0.68658 -0.65292 -0.64564 -0.63115 -0.61893 -0.60619 -0.59747 -0.57070 -0.55945 -0.54909 -0.53569 -0.52058 -0.50681 -0.49739 -0.49464 -0.49126 -0.48333 -0.47548 -0.47172 -0.46024 -0.45251 -0.45057 -0.44090 -0.44046 -0.43402 -0.42881 -0.42080 -0.42021 -0.41731 -0.40364 -0.40036 -0.39373 -0.39137 -0.39051 -0.37799 -0.37440 -0.37122 -0.36851 -0.35620 -0.35321 -0.34706 -0.33718 -0.32644 -0.32269 -0.30761 -0.29559 -0.27931 -0.27646 -0.27421 -0.26741 -0.25810 -0.25575 -0.22972 -0.04723 -0.04359 -0.03660 -0.03131 -0.02323 0.00308 0.00634 0.00923 0.01123 0.01785 0.02278 0.02542 0.02667 0.03108 0.03459 0.04020 0.04339 0.04561 0.04905 0.05047 0.05390 0.05670 0.06129 0.06653 0.06851 0.07290 0.07368 0.07828 0.08086 0.08200 0.08857 0.08973 0.09417 0.09594 0.09986 0.10129 0.10605 0.10966 0.11154 0.11359 0.11670 0.11959 0.12395 0.12677 0.12842 0.13047 0.13397 0.13439 0.13994 0.14230 0.14419 0.14891 0.15276 0.15419 0.15486 0.15702 0.15947 0.16393 0.16565 0.16842 0.17033 0.17325 0.17781 0.17931 0.18017 0.18347 0.18414 0.18616 0.19097 0.19381 0.19523 0.19677 0.20224 0.20342 0.20605 0.20825 0.20936 0.21218 0.21439 0.21607 0.21952 0.22138 0.22262 0.22344 0.22408 0.22911 0.23132 0.23332 0.23679 0.23918 0.23934 0.24243 0.24461 0.24522 0.24907 0.24978 0.25258 0.25371 0.25645 0.26058 0.26291 0.26494 0.26769 0.27139 0.27555 0.27740 0.27969 0.28245 0.28646 0.28784 0.29050 0.29218 0.29492 0.29636 0.29786 0.30252 0.30382 0.30851 0.31143 0.31610 0.31706 0.31970 0.32194 0.32393 0.32836 0.32983 0.33369 0.34251 0.34357 0.34749 0.34901 0.35202 0.35445 0.35655 0.36228 0.36381 0.36923 0.37530 0.37782 0.38266 0.38356 0.38798 0.39362 0.39545 0.40178 0.41239 0.41280 0.41739 0.42254 0.42633 0.43321 0.43671 0.44146 0.44883 0.45753 0.46215 0.46636 0.46794 0.47427 0.47695 0.48214 0.48909 0.49416 0.50181 0.50543 0.50811 0.51912 0.52454 0.53073 0.53168 0.53601 0.53769 0.54777 0.55411 0.55898 0.56754 0.57142 0.57823 0.58392 0.59395 0.59929 0.60090 0.60353 0.60610 0.60921 0.61497 0.61746 0.62695 0.63302 0.64066 0.64393 0.65128 0.65265 0.65736 0.66672 0.67157 0.67315 0.67608 0.68594 0.68935 0.69039 0.69647 0.70123 0.70647 0.71027 0.71455 0.71602 0.71915 0.72579 0.72736 0.73053 0.73403 0.73989 0.74587 0.74769 0.75607 0.76079 0.76374 0.77083 0.77437 0.77901 0.78650 0.79478 0.79766 0.79936 0.81027 0.81805 0.82125 0.82507 0.83677 0.84326 0.84370 0.85147 0.85335 0.85866 0.86173 0.86281 0.86567 0.87022 0.87895 0.87979 0.88621 0.88864 0.89526 0.90447 0.90820 0.91476 0.92502 0.92768 0.93014 0.93450 0.93926 0.94442 0.94847 0.95245 0.96390 0.96783 0.97412 0.97985 0.98194 0.99739 1.00110 1.01004 1.01525 1.01794 1.02217 1.02715 1.03142 1.03901 1.04286 1.04820 1.05735 1.06809 1.06832 1.07928 1.08178 1.09203 1.09523 1.10320 1.10739 1.11527 1.11930 1.12758 1.13230 1.14180 1.15005 1.15871 1.16531 1.17489 1.19296 1.19874 1.20107 1.23744 1.24003 1.24816 1.25409 1.27603 1.28684 1.29660 1.30218 1.30878 1.31217 1.32370 1.33337 1.34113 1.34595 1.35096 1.35853 1.37336 1.38421 1.38918 1.40644 1.41285 1.42413 1.43579 1.44735 1.45153 1.46233 1.47757 1.48537 1.49420 1.49656 1.50506 1.51006 1.51467 1.52275 1.53134 1.53681 1.54934 1.55088 1.55743 1.56510 1.57178 1.57445 1.58127 1.59258 1.59516 1.60593 1.60882 1.61465 1.61802 1.62361 1.63145 1.63740 1.64389 1.64654 1.65753 1.67459 1.67640 1.68312 1.69132 1.69799 1.70013 1.71419 1.71835 1.72801 1.73496 1.74467 1.75342 1.75900 1.76885 1.77298 1.78030 1.78971 1.79579 1.80058 1.80697 1.81705 1.82755 1.83387 1.84221 1.86107 1.86719 1.86917 1.88875 1.89500 1.90346 1.91195 1.91959 1.92042 1.92189 1.92919 1.93401 1.93927 1.94771 1.94840 1.96025 1.96639 1.97177 1.98116 1.98190 1.98890 1.99589 2.00262 2.00793 2.02206 2.03503 2.04879 2.05422 2.05553 2.07097 2.07580 2.08205 2.09148 2.10039 2.11499 2.12163 2.13582 2.15650 2.16128 2.16336 2.18876 2.19324 2.20149 2.20590 2.22614 2.23964 2.25986 2.26982 2.27881 2.28774 2.30473 2.30907 2.31400 2.32434 2.34599 2.35571 2.36785 2.38053 2.40155 2.40604 2.41761 2.42482 2.43746 2.44307 2.45658 2.46254 2.46809 2.47933 2.49499 2.50948 2.51341 2.54114 2.54534 2.56198 2.56340 2.57110 2.57560 2.57994 2.58679 2.59803 2.60572 2.61768 2.62251 2.62825 2.64023 2.64654 2.67232 2.68418 2.69656 2.70142 2.71039 2.71697 2.72598 2.72957 2.73521 2.75215 2.75835 2.76096 2.76570 2.77131 2.77386 2.78223 2.78785 2.79454 2.80187 2.81295 2.81720 2.82541 2.82885 2.83804 2.84149 2.84259 2.85802 2.86950 2.87562 2.88244 2.88924 2.90299 2.90472 2.91559 2.92388 2.93072 2.93416 2.93925 2.95165 2.96108 2.97175 2.98608 2.99254 3.00411 3.02491 3.03351 3.05786 3.07597 3.08144 3.09587 3.10414 3.11785 3.13668 3.15766 3.18359 3.19030 3.19456 3.20304 3.21361 3.22959 3.24616 3.26399 3.31889 3.33586 3.35769 3.36280 3.37901 3.38733 3.39056 3.41166 3.44374 3.45583 3.48952 3.51357 3.52250 3.53739 3.56079 3.59485 3.60147 3.62420 3.65842 3.68452 3.73565 3.74625 3.77109 3.78072 3.80144 3.80748 3.84169 3.84442 3.87731 3.89421 3.91281 3.92655 3.94838 3.97209 3.98736 3.99713 4.01883 4.03528 4.04949 4.06132 4.06529 4.12178 4.12943 4.14748 4.16033 4.18819 4.20526 4.22763 4.25055 4.27961 4.32347 4.38886 4.66155 4.77858 4.81618 4.84060 4.85887 4.99576 5.09818 5.13963 5.17029 5.18570 5.31069 5.35108 5.45081 5.76228 5.82218 5.85075 9.77949 23.60363 23.62402 23.81201 23.87679 23.88944 23.93158 23.93469 23.95376 23.96237 23.97146 23.97338 23.99882 24.04128 24.06635 24.08303 24.09602 24.17314 24.18104 24.18398 25.89053 26.12457 26.68277 35.40870 35.49013 35.52184 35.55428 35.61617 35.64707 49.97750 50.05922 215.77205 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 Cl O O N N N N N N C C C 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 0.398430 -0.122767 -0.436102 0.378845 0.306534 0.197408 -0.314718 -0.193263 0.035458 0.554940 -0.151071 0.537772 -0.937926 0.164931 -0.569083 -0.298959 -0.497096 -0.397618 0.044341 -0.121338 -0.164992 -0.131412 -0.203208 -0.006832 -0.245579 -1.064174 -0.657982 0.703692 0.217525 0.206092 0.168577 0.162729 0.173098 0.165078 0.174823 0.189136 0.170429 0.186171 0.212874 0.216921 0.215169 0.179627 0.177167 0.189208 0.187144 0.00000 1.6292 0.1645 2.4028 2.9077 -150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036 11.4023 -6.4999 -4.9024 3.0452 2.9084 0.3036 226.9267 -23.4851 6.0420 -15.7680 0.2697 25.1118 -14.9076 24.5439 50.3859 -19.5597 -11426.5492 -2580.1529 -1230.2716 181.0075 123.5068 83.0212 -20.4094 -25.5154 -21.8377 -2365.0040 -1911.2465 -652.0867 -67.4906 58.8633 -31.6714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum metyltetraprole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.7714 RMSD=6.560e-10 PG=C01 [X(C19H17Cl1N6O2)] 0 4.7110004983 -3.1065324367 2.9087904607 0 -0.3483851539 2.5157616925 -2.1160186473 0 -1.1349706236 -1.5010208118 0.2058510635 0 -1.8538724641 0.659268434 0.8209953815 0 1.497828249 -0.2361488965 -1.1950294396 0 -0.4999875547 -0.3265923271 2.1429242084 0 -1.6101110658 1.4797015986 1.8824471623 0 1.000235957 1.0049663439 -0.9240201297 0 -0.7989033452 0.8863230021 2.6624528773 0 -2.5178433346 2.0576796735 -1.09457931 0 -2.7739886799 0.9916264927 -0.2220059221 0 -3.4632465239 2.3359155433 -2.1048309698 0 -1.2457051812 2.8663104243 -1.0182430458 0 -3.9137401942 0.1972184472 -0.3318869788 0 -4.6040629946 1.5354936217 -2.2091649338 0 -4.8298691929 0.4711958367 -1.3385152682 0 -3.2541759483 3.4727648884 -3.0736247964 0 -1.1556076831 -0.5264716846 0.9517273803 0 0.287117589 1.3156411199 -1.9972073781 0 2.2763734729 -0.9221765929 -0.2295100211 0 0.3129745077 0.3006970019 -2.9775237475 0 1.1038658595 -0.6804367593 -2.4223328481 0 0.3802551074 -1.2624980231 2.8252467655 0 2.2886071047 -2.3185819272 -0.206456172 0 3.0178257858 -0.197121 0.7053003388 0 3.0483175993 -2.9905087838 0.745836464 0 3.7668700983 -0.8654434012 1.6676627368 0 3.7732068498 -2.2557546912 1.6777103009 0 -1.446848884 3.9262084151 -1.1584854963 0 -0.7214330767 2.7438205725 -0.0743956612 0 -4.0689297971 -0.6161892598 0.3660179651 0 -5.3271873802 1.7512606223 -2.9879469642 0 -5.721482734 -0.1361874246 -1.4392954951 0 -4.0805017543 3.53053592 -3.783288813 0 -2.3256998623 3.3493272416 -3.6358704342 0 -3.1886755409 4.4316128352 -2.549934051 0 -0.1728269846 0.2988649311 -3.9390989337 0 1.4198020648 -1.635759289 -2.8083630222 0 0.6657561738 -2.0297282061 2.1096799648 0 -0.1397405709 -1.718469621 3.6685690365 0 1.2672429033 -0.7350453207 3.1687329257 0 1.6916898575 -2.8879454006 -0.9065368953 0 3.0068073571 0.8837455775 0.6856879589 0 3.0522910939 -4.0724827693 0.7721530467 0 4.3366948382 -0.3059287096 2.3981356032 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.711,-3.1065,2.9088;-.3484,2.5158,-2.116;-1.135,-1.501,.2059;-1.8539,.6593,.821;1.4978,-.2361,-1.195;-.5,-.3266,2.1429;-1.6101,1.4797,1.8824;1.0002,1.005,-.924;-.7989,.8863,2.6625;-2.5178,2.0577,-1.0946;-2.774,.9916,-.222;-3.4632,2.3359,-2.1048;-1.2457,2.8663,-1.0182;-3.9137,.1972,-.3319;-4.6041,1.5355,-2.2092;-4.8299,.4712,-1.3385;-3.2542,3.4728,-3.0736;-1.1556,-.5265,.9517;.2871,1.3156,-1.9972;2.2764,-.9222,-.2295;.313,.3007,-2.9775;1.1039,-.6804,-2.4223;.3803,-1.2625,2.8252;2.2886,-2.3186,-.2065;3.0178,-.1971,.7053;3.0483,-2.9905,.7458;3.7669,-.8654,1.6677;3.7732,-2.2558,1.6777;-1.4468,3.9262,-1.1585;-.7214,2.7438,-.0744;-4.0689,-.6162,.366;-5.3272,1.7513,-2.9879;-5.7215,-.1362,-1.4393;-4.0805,3.5305,-3.7833;-2.3257,3.3493,-3.6359;-3.1887,4.4316,-2.5499;-.1728,.2989,-3.9391;1.4198,-1.6358,-2.8084;.6658,-2.0297,2.1097;-.1397,-1.7185,3.6686;1.2672,-.735,3.1687;1.6917,-2.8879,-.9065;3.0068,.8837,.6857;3.0523,-4.0725,.7722;4.3367,-.3059,2.3981; 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 metyltetraprole CONF30 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 35 16 16 14 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 2 0 0 0 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 14.2400000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1421 A 1253 A 1253 1828 1421 103 103 2808.6680445709 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 -0.0571013535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.080544 0.000000 6.637690 4.705777 0.000000 7.850968 3.786702 2.358405 0.000000 5.950203 3.439438 3.239444 4.012484 0.000000 5.955587 5.122553 2.352602 2.133640 3.891193 0.000000 7.876762 4.318924 3.452744 1.363529 4.698329 2.136099 0.000000 6.735327 2.349924 3.480760 3.363112 1.364335 3.664678 3.862065 0.000000 6.809010 5.068711 3.441983 2.134357 4.627644 1.352932 1.272228 4.014196 0.000000 9.744344 2.441255 4.033337 2.462892 4.625728 4.498658 3.165553 3.676163 4.294429 0.000000 9.089657 3.434214 3.013757 1.430010 4.550014 3.535771 2.453885 3.838981 3.497450 1.401237 0.000000 11.026103 3.120069 5.047990 3.736535 5.661759 5.823511 4.479464 4.805041 5.650402 1.411315 2.413963 0.000000 9.304772 1.460541 4.536987 2.936614 4.145296 4.554525 3.235657 2.918515 4.203273 1.509320 2.546386 2.525764 0.000000 9.787896 4.611998 3.300718 2.405345 5.497081 4.248856 3.443072 5.015001 4.375288 2.447763 1.393625 2.814303 3.835824 0.000000 11.597943 4.368111 5.204548 4.184876 6.434304 6.265100 5.070321 5.774186 6.215571 2.422249 2.755679 1.397506 3.803674 2.406595 0.000000 11.039381 4.986829 4.463965 3.681768 6.368727 5.612910 4.664603 5.869143 5.694626 2.814587 2.396682 2.435586 4.322659 1.388401 1.393467 0.000000 11.938194 3.205696 6.323333 5.004466 6.314009 7.016627 5.589088 5.367574 6.754305 2.541903 3.810296 1.508210 2.937062 4.322193 2.514459 3.808258 0.000000 6.701037 4.395209 1.227397 1.382261 3.425431 1.374314 2.257774 3.242128 2.247178 3.566636 2.510265 4.781319 3.924267 3.127089 5.112219 4.443056 6.049904 0.000000 7.949539 1.363183 3.848296 3.599574 2.125409 4.522959 4.321818 1.325439 4.803768 3.038612 3.553406 3.888158 2.390082 4.655252 4.900705 5.227860 4.283995 3.764446 0.000000 4.532963 4.718866 3.487387 4.545708 1.417390 3.700182 5.033303 2.413452 4.592543 5.710727 5.400820 6.861139 5.232568 6.291346 7.569649 7.325986 7.615213 3.651082 3.477028 0.000000 8.099416 2.467002 3.934032 4.387772 2.206664 5.222393 5.357950 2.277104 5.778284 3.827009 4.195188 4.377619 3.584778 4.987506 5.127607 5.400394 4.774496 4.275507 1.411312 3.591926 0.000000 6.878825 3.523996 3.548675 4.589358 1.363404 4.851713 5.528381 2.257491 5.650691 4.730432 4.761826 5.482491 4.480108 5.506052 6.126683 6.140857 6.055229 4.063645 2.198212 2.498336 1.377087 0.000000 4.707738 6.262768 3.035463 3.563921 4.297090 1.454755 3.517113 4.425243 2.456491 5.898101 4.931134 7.212957 5.870538 5.525999 7.616921 6.891154 8.392168 2.531933 5.469144 3.611457 6.010013 5.329118 0.000000 4.024129 5.828468 3.543909 5.204170 2.437034 4.154981 5.830135 3.636038 5.294788 6.560670 6.048768 7.638848 6.327201 6.694333 8.147002 7.728979 8.513683 4.051625 4.518886 1.396649 4.294480 2.999540 3.734748 0.000000 4.023293 5.162456 4.381247 4.947750 2.433756 3.802438 5.061147 2.858386 4.423993 6.242381 5.984825 7.504493 5.525659 7.019820 8.342017 8.136962 8.190625 4.193655 4.129015 1.396183 4.596437 3.698503 3.547672 2.421499 0.000000 2.730631 7.074378 4.473260 6.112118 3.709107 4.651750 6.555579 4.790290 5.788294 7.736503 7.119928 8.882430 7.473482 7.732615 9.368867 8.854024 9.802225 4.877177 5.804433 2.413544 5.672526 4.376599 3.798490 1.391225 2.793848 0.000000 2.730249 6.533308 5.154502 5.885095 3.706692 4.326928 5.870074 4.227235 4.990449 7.461384 7.057081 8.760993 6.801911 8.007448 9.532409 9.204762 9.518138 4.985805 5.504278 2.413310 5.904832 4.884044 3.600946 2.794494 1.390634 2.425280 0.000000 1.766023 7.358483 5.179401 6.394947 4.184350 4.711505 6.555583 5.009059 5.634409 8.115948 7.551170 9.367887 7.661148 8.315330 9.982986 9.515608 10.235977 5.273584 6.197799 2.767025 6.338758 5.139782 3.716923 2.399597 2.398782 1.390581 1.390362 0.000000 10.194179 2.028017 5.604775 3.841472 5.098792 5.466458 3.906318 3.817965 4.925475 2.154649 3.354112 2.736871 1.087893 4.546887 4.097249 4.838838 2.672041 4.936008 3.244250 6.183221 4.421562 5.415223 6.791988 7.338760 6.356797 8.466046 7.624297 8.573777 0.000000 8.522756 2.087918 4.274135 2.535646 3.880871 3.793808 2.493387 2.590293 3.308571 2.176845 2.702768 3.436073 1.086606 4.091737 4.592615 4.862311 3.992684 3.454887 2.598860 4.738190 3.932811 4.535423 5.066777 5.891154 4.820697 6.911319 6.017177 6.947476 1.760545 0.000000 9.473895 5.460043 3.068664 2.596204 5.793971 3.997325 3.569048 5.476202 4.268985 3.418887 2.146559 3.897033 4.691970 1.082953 3.398187 2.160294 5.405045 2.972970 5.319018 6.380529 5.587579 5.876806 5.124526 6.606371 7.107238 7.512447 7.947085 8.118363 5.461941 4.763335 0.000000 12.614867 5.112063 6.192928 5.269194 7.331111 7.344738 6.132792 6.697241 7.292496 3.401639 3.840091 2.143826 4.667073 3.386375 1.084420 2.146280 2.695977 6.173425 5.717670 8.518825 5.823716 6.898661 8.686246 9.071970 9.331426 10.323497 10.546266 10.983702 4.809819 5.539578 4.293846 0.000000 11.686125 6.030005 5.060175 4.549733 7.224134 6.335027 5.527065 6.837342 6.488579 3.898100 3.382526 3.413775 5.406003 2.146030 2.153101 1.083534 4.667245 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2.464217 4.957191 0.000000 2.871281 7.091509 6.014439 6.460813 4.579833 4.843455 6.230482 4.887445 5.278797 8.048006 7.688343 9.385901 7.273097 8.704933 10.225224 9.929369 10.091581 5.683848 6.192544 3.395469 6.742109 5.816215 4.092782 3.876769 2.148708 3.405434 1.082288 2.153684 8.000620 6.403049 8.653340 11.253112 10.766691 11.125541 9.703485 10.176389 7.801417 6.114274 4.065770 4.862895 3.193665 4.958197 2.473136 4.298888 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3757,-.382,0;2.3095,1.994,-1.1737;.0332,-1.0605,1.589;1.3804,-1.5663,-.2794;-.8244,1.7484,.222;-.6844,-2.0901,-.4009;1.1532,-2.1554,-1.488;.0488,1.4792,-.7912;-.0803,-2.4598,-1.5536;3.3522,-.1063,-.4947;2.68,-1.1528,.1507;4.6319,.2568,-.0232;2.7251,.6694,-1.6274;3.225,-1.8264,1.2422;5.1726,-.423,1.0716;4.4785,-1.451,1.7065;5.414,1.3693,-.6754;.2142,-1.5071,.4602;1.1899,2.0263,-.3968;-2.1531,1.2575,.1717;1.0812,2.6605,.8592;-.2316,2.4593,1.223;-2.0966,-2.3386,-.1557;-2.8453,.9936,1.3557;-2.7602,1.026,-1.0641;-4.1472,.5058,1.3047;-4.0562,.5248,-1.1188;-4.7356,.2694,.067;3.4494,.8658,-2.4151;1.874,.1594,-2.0704;2.6678,-2.6293,1.7088;6.1553,-.1397,1.4322;4.9177,-1.9633,2.5543;6.3723,1.5113,-.174;4.8649,2.3131,-.6418;5.6115,1.1487,-1.7291;1.8498,3.1835,1.4036;-.7793,2.7754,2.0958;-2.3953,-1.7353,.6981;-2.2583,-3.3948,.0631;-2.67,-2.0421,-1.0311;-2.3711,1.1396,2.3171;-2.2224,1.2309,-1.9794;-4.6827,.2914,2.2204;-4.5266,.3374,-2.0754; 0.3796959 0.1045213 0.0942699 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= 1253 RedAO= T EigKep= 1.08D-06 NBF= 1253 NBsUse= 1247 1.00D-06 EigRej= 8.37D-07 NBFU= 1247 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= 1386 1386 1386 1386 1386 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.77643664952 -1673.86086125915 -0.084424609631 -1673.86086789220 -0.000006633054 -1673.86128917424 -0.000421282034 -1673.86134011746 -0.000050943224 -1673.86134544526 -0.000005327803 -1673.86134620079 -0.000000755526 -1673.86134625240 -0.000000051616 -1673.86134626384 -0.000000011439 -1673.86134626506 -0.000000001218 -1673.86134626527 -0.000000000213 -1673.86134626519 0.000000000087 -1673.86134626520 -0.000000000014 -1673.86134627 13 1.667287742176e+03 -9.538676084475e+03 3.388904035565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411515031 LenY= 1409494369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.24412 1.24649 1.25022 1.25222 1.25636 1.25804 1.26030 1.26699 1.27033 1.27089 1.27445 1.27841 1.28224 1.28804 1.29197 1.29374 1.29712 1.30029 1.30197 1.30799 1.31133 1.31596 1.32207 1.32697 1.33372 1.33755 1.33958 1.34446 1.34653 1.34697 1.35076 1.35527 1.35994 1.36182 1.36858 1.37325 1.37696 1.38052 1.38198 1.39078 1.39241 1.39744 1.40411 1.40563 1.40974 1.41543 1.41673 1.42535 1.42806 1.43489 1.43967 1.44482 1.44730 1.45165 1.45365 1.46144 1.46718 1.47079 1.47492 1.47795 1.48355 1.48435 1.49144 1.50015 1.50627 1.50885 1.51046 1.51550 1.51674 1.51759 1.52417 1.53222 1.54339 1.54454 1.54642 1.55066 1.56177 1.56999 1.57665 1.57893 1.58661 1.59048 1.59865 1.59927 1.60462 1.61266 1.62313 1.62949 1.63330 1.64099 1.64606 1.65784 1.66185 1.67071 1.67410 1.67809 1.68552 1.68812 1.69647 1.69843 1.70450 1.70901 1.71369 1.72208 1.73830 1.73978 1.74637 1.74993 1.75064 1.76355 1.77071 1.78245 1.78658 1.79684 1.80239 1.80573 1.81874 1.82505 1.83806 1.83953 1.85174 1.86058 1.87164 1.88426 1.88989 1.89865 1.90402 1.90805 1.91115 1.92340 1.93242 1.94170 1.95088 1.95529 1.96213 1.97193 1.98068 1.99017 1.99222 1.99383 2.00224 2.00724 2.01083 2.01583 2.02087 2.02497 2.03609 2.03796 2.04590 2.05630 2.05753 2.06081 2.07515 2.08452 2.09067 2.09318 2.09555 2.10169 2.10620 2.11560 2.12008 2.12548 2.13295 2.14015 2.14106 2.15651 2.16300 2.16780 2.17788 2.18064 2.18908 2.19600 2.19986 2.20448 2.21162 2.21703 2.22472 2.23249 2.23932 2.25037 2.25923 2.26299 2.27235 2.28710 2.29371 2.29809 2.31287 2.31946 2.33718 2.34161 2.35432 2.35690 2.36273 2.37807 2.38086 2.38901 2.39412 2.39904 2.41105 2.41855 2.42130 2.42730 2.43573 2.44333 2.45321 2.45623 2.47295 2.48210 2.49815 2.50468 2.51083 2.53008 2.53381 2.54631 2.54991 2.56219 2.57054 2.57251 2.57881 2.58833 2.60178 2.60941 2.63206 2.64017 2.64236 2.64653 2.65578 2.67563 2.67968 2.68896 2.70857 2.71520 2.71917 2.73326 2.75199 2.75313 2.75983 2.77234 2.77925 2.78444 2.79205 2.79924 2.80481 2.81508 2.81680 2.81944 2.83008 2.83644 2.83995 2.85289 2.85535 2.86278 2.86405 2.87609 2.88305 2.89169 2.89823 2.90170 2.90470 2.90552 2.91123 2.91852 2.92086 2.93459 2.93790 2.93904 2.94401 2.95505 2.95707 2.95880 2.96236 2.97384 2.97794 2.98612 2.99612 2.99988 3.00410 3.01116 3.02081 3.02754 3.03431 3.03794 3.04696 3.05149 3.05589 3.06173 3.06899 3.07441 3.08529 3.08688 3.09465 3.09653 3.09744 3.10803 3.12239 3.12782 3.13436 3.13854 3.14939 3.15861 3.16104 3.16845 3.17804 3.18846 3.19230 3.19786 3.20307 3.20593 3.22138 3.22509 3.23039 3.24084 3.24641 3.25065 3.25563 3.26425 3.26529 3.27458 3.28207 3.29203 3.29781 3.29855 3.30621 3.30867 3.31176 3.32610 3.32809 3.33181 3.34485 3.34699 3.36320 3.36584 3.36843 3.37187 3.37645 3.38068 3.38230 3.39545 3.40567 3.40780 3.40992 3.41291 3.41824 3.42462 3.43525 3.43826 3.44643 3.45869 3.46490 3.47348 3.48116 3.49557 3.50383 3.50930 3.52097 3.52233 3.53573 3.54067 3.54438 3.54956 3.55580 3.56428 3.57838 3.58348 3.58618 3.60000 3.60704 3.61128 3.61585 3.61611 3.62608 3.63749 3.64448 3.65160 3.65394 3.66806 3.66909 3.68484 3.68754 3.69523 3.70942 3.71838 3.73578 3.73948 3.74387 3.74821 3.75741 3.76487 3.77602 3.78185 3.78700 3.79198 3.79542 3.80786 3.81069 3.82275 3.82490 3.85134 3.85841 3.86485 3.87192 3.88081 3.89190 3.89460 3.89868 3.91459 3.92793 3.94315 3.95055 3.95825 3.97471 3.98190 3.98857 4.00332 4.00690 4.01443 4.02164 4.02782 4.04580 4.05357 4.05659 4.06623 4.08614 4.08973 4.10136 4.11867 4.13155 4.13699 4.14684 4.15648 4.16947 4.17830 4.18077 4.18969 4.19922 4.20887 4.21920 4.22000 4.23933 4.24264 4.25463 4.26373 4.27178 4.27226 4.29224 4.29834 4.30104 4.30487 4.31225 4.31785 4.32247 4.32644 4.33034 4.33763 4.34574 4.34956 4.35315 4.35979 4.36302 4.37557 4.37830 4.38463 4.39035 4.39452 4.40286 4.40719 4.41348 4.42008 4.42848 4.42968 4.44104 4.44939 4.45249 4.45751 4.46566 4.46905 4.47499 4.48024 4.49447 4.49539 4.50835 4.51672 4.51794 4.52280 4.53301 4.53922 4.55527 4.55890 4.56548 4.56881 4.58162 4.58928 4.59252 4.59822 4.60794 4.62033 4.62523 4.64501 4.65255 4.67128 4.67746 4.68543 4.70163 4.70770 4.72439 4.74142 4.74285 4.76187 4.76983 4.77492 4.78767 4.82625 4.82727 4.83594 4.85003 4.87451 4.88803 4.89563 4.92182 4.93633 4.95725 4.97585 5.00345 5.00539 5.01671 5.02843 5.05696 5.06523 5.07769 5.10181 5.12038 5.12648 5.12989 5.14325 5.15722 5.16868 5.17466 5.18921 5.21366 5.23088 5.25032 5.25505 5.28166 5.29385 5.32735 5.36704 5.38502 5.39877 5.40906 5.43433 5.44711 5.46120 5.47729 5.48466 5.51218 5.52023 5.54115 5.57222 5.58873 5.64909 5.67237 5.68856 5.72473 5.73571 5.76432 5.78643 5.79438 5.80653 5.82143 5.82908 5.83362 5.85308 5.85624 5.87562 5.88622 5.89769 5.91180 5.95183 5.95524 5.98447 6.03147 6.06834 6.10085 6.12004 6.13608 6.14595 6.19012 6.22706 6.25886 6.30709 6.33014 6.38057 6.41238 6.43452 6.48703 6.56944 6.59349 6.63186 6.70500 6.87712 6.92887 6.98021 7.06836 7.10559 7.10835 7.14699 7.15715 7.16135 7.16994 7.17503 7.18787 7.19060 7.20082 7.22650 7.27866 7.28765 7.29285 7.29898 7.31719 7.32042 7.32712 7.34868 7.35332 7.36070 7.36756 7.37609 7.38112 7.38450 7.39606 7.40412 7.41955 7.43055 7.43621 7.44920 7.47063 7.47410 7.47777 7.48653 7.51275 7.53450 7.54021 7.54787 7.55411 7.56204 7.61611 7.62208 7.62737 7.64277 7.65387 7.66957 7.67436 7.68176 7.70136 7.72375 7.74024 7.78422 7.79386 7.85667 7.87659 7.87829 7.89012 7.90099 7.95340 7.95915 7.96175 7.97257 7.97808 7.98428 7.99692 8.04919 8.05973 8.07658 8.09258 8.09409 8.10652 8.17259 8.19184 8.19776 8.23765 8.27391 8.27785 8.29133 8.30527 8.31631 8.35245 8.35769 8.40748 8.41677 8.44908 8.46528 8.49924 8.52545 8.56118 8.61525 8.68201 8.82937 9.37876 9.39214 10.04035 10.10480 10.13505 10.20335 10.25152 10.25749 10.48582 10.50867 10.54640 10.55045 10.57440 10.62864 10.63227 10.65598 10.70267 10.76718 10.81915 10.82070 10.82908 10.93275 10.95364 11.02551 11.04637 11.07890 11.14921 11.38253 11.48700 11.56331 11.59750 12.23074 12.55069 14.44753 14.48472 14.50693 14.51239 14.66303 14.70884 14.88404 14.98627 15.10701 15.12911 23.99686 24.09173 24.42000 24.42983 24.46663 24.58686 24.96195 24.97545 24.98137 24.98242 25.24907 25.27648 25.36022 25.37576 25.39528 25.41521 25.51864 25.77640 25.80215 26.09554 27.12373 28.23014 35.86438 36.09338 36.17820 36.23167 36.26126 36.40036 50.31502 50.46942 216.05524 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 Cl O O N N N N N N C C C 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 -0.455791 -0.760491 -0.857678 -0.093866 -0.317468 -0.435738 -0.473550 -0.634607 -0.157521 0.245594 0.050265 0.437862 -0.190328 0.242414 -0.540828 -0.126897 -0.577883 0.960440 0.851373 0.736193 -0.349777 0.121169 -0.025458 -0.168633 -0.193864 -0.880202 -0.712096 1.339676 0.187220 0.190753 0.157860 0.150264 0.161021 0.148078 0.184613 0.192864 0.190846 0.202282 0.199481 0.157605 0.166294 0.169816 0.175661 0.167704 0.165329 -0.00000 1.6950 0.2432 2.2518 2.8289 -150.8876 -167.9064 -166.7934 2.9838 2.6813 0.3259 10.9749 -6.0439 -4.9309 2.9838 2.6813 0.3259 225.8379 -22.4150 5.1793 -15.6005 1.1924 23.8084 -14.8367 24.0603 48.6642 -19.3192 -11434.5667 -2570.9068 -1229.9389 168.8370 117.7196 82.9358 -20.8180 -26.1554 -21.0037 -2357.9251 -1911.4575 -650.0189 -65.6396 56.3477 -30.3063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-08T00:00:00.000 0 Single Point metyltetraprole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.8613463 RMSD=2.896e-09 Dipole=-0.7493165,-0.420774,-0.7072594 Quadrupole=2.2256871,-2.2811175,0.0554304,-3.3386012,5.9231707,-2.7835906 PG=C01 [X(C19H17Cl1N6O2)] 0 4.7110004983 -3.1065324367 2.9087904607 0 -0.3483851539 2.5157616925 -2.1160186473 0 -1.1349706236 -1.5010208118 0.2058510635 0 -1.8538724641 0.659268434 0.8209953815 0 1.497828249 -0.2361488965 -1.1950294396 0 -0.4999875547 -0.3265923271 2.1429242084 0 -1.6101110658 1.4797015986 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