Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF311 gas EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 79 79 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H26N)] C1[X(C21H26N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7374,-2.8448,1.6948;2.6166,-2.5768,.5635;2.0365,-1.4925,-.3013;1.9897,-.146,.1583;1.3499,.8398,-.6358;-3.8304,1.077,-1.7527;.3607,.0927,2.8595;1.4929,-1.7943,-1.5244;2.5327,.2523,1.4006;2.3366,-3.7374,2.6747;.8166,.4846,-1.8924;.8924,-.8076,-2.3291;1.2607,2.1737,-.1542;-4.7545,2.1559,-1.174;-4.6397,-.1551,-2.1837;-3.048,1.637,-2.956;-.6211,.6391,2.0689;2.4473,1.563,1.831;1.8012,2.5349,1.0455;-2.8519,.6804,-.7541;-1.0573,-.0716,.9616;-2.0202,.3535,.0677;2.8108,-3.4696,-.0457;3.5915,-2.2716,.9541;.6872,.5925,3.7611;.7257,-.9178,2.6883;1.5326,-2.8142,-1.887;3.0624,-.4639,2.0134;1.6125,-3.9647,3.4552;3.1867,-3.2461,3.1499;2.6933,-4.6853,2.2555;.3509,1.247,-2.5041;.4907,-1.0814,-3.2954;.7699,2.9148,-.7733;-5.312,1.7834,-.3153;-5.4745,2.462,-1.9331;-4.1958,3.038,-.8635;-3.9984,-.9303,-2.6018;-5.1936,-.5818,-1.3483;-5.3597,.1368,-2.9485;-3.7579,1.9345,-3.7282;-2.4625,2.5145,-2.6826;-2.3802,.889,-3.3826;-1.0266,1.6197,2.2759;2.9147,1.8493,2.7645;1.7451,3.5584,1.3892;-.6243,-1.0531,.7834;.8911,-3.2752,1.3414; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517853/Gau-1210117.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517853/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization terbinafine CONF311 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 12 12 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 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 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 -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 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.4577 1.4547 2.3924 1.0131 1.5034 1.0982 1.0936 1.4235 1.3721 1.4183 1.4131 1.4106 1.421 1.5338 1.5358 1.5407 1.4532 1.3739 1.0814 1.088 1.4078 1.0832 1.3821 2.5086 1.0812 1.0887 1.0908 1.0961 1.3661 1.0827 1.0817 1.3646 1.0832 1.0894 1.0901 1.0894 1.0895 1.0894 1.0902 1.0903 1.0897 1.0897 1.3861 1.0812 1.4068 1.0825 1.0812 1.2141 1.3809 1.0875 2.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.7755 115.4196 108.1315 112.876 108.5703 97.6915 110.2604 112.8138 108.1697 109.5994 110.373 105.5114 120.6111 120.465 118.8692 119.4402 122.5324 118.0114 119.6234 119.4076 120.9685 110.6525 110.1793 109.7774 109.878 109.188 107.0921 120.7852 121.2331 117.3352 121.6266 119.4092 118.9618 121.1533 92.4615 119.9879 103.7659 118.8087 109.6936 109.7574 114.0172 107.466 108.068 107.6144 120.1337 119.2463 120.6199 120.2596 119.451 120.2894 121.4351 118.4923 120.0578 111.4206 109.4368 111.5981 107.871 108.3382 108.0457 111.6131 111.5268 109.2683 108.3566 108.0646 107.8802 108.7619 111.6883 111.5544 107.9265 108.0051 108.7716 118.7301 121.2302 120.0007 120.6377 119.519 119.8044 119.3418 120.6281 120.0273 125.3584 117.9251 116.7072 162.8082 81.8335 68.6014 83.6364 100.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 6 20 6 20 20 22 20 22 22 21 22 21 32 11 32 11 -1 -1 -2 -2 179.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5171 179.9928 182.5011 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -171.2766 65.8228 -50.4987 -39.4912 -162.3918 81.2867 68.6617 -54.2388 -170.5603 -175.6215 66.5202 -54.2809 51.3445 -66.5137 172.6851 -55.8126 -173.6708 65.528 16.1894 -16.3879 -38.4582 147.9274 115.3501 93.2798 -98.1329 -130.7102 -152.7805 70.2524 -107.0283 -164.9858 17.7335 -49.1972 133.5221 -175.4346 3.082 1.8889 -179.5945 177.2716 -3.2887 -0.056 179.3837 -2.5288 177.7212 178.8877 -0.8622 -178.6673 -70.9514 3.9374 -0.1305 107.5854 -177.5259 1.3275 -178.5195 -178.9265 1.2264 1.3333 179.9366 -178.4132 0.1901 58.7784 -60.4312 -179.9694 -179.509 61.2814 -58.2568 -61.8048 178.9856 59.4474 179.7367 -58.9023 60.2758 57.8471 179.208 -61.6139 -59.3296 62.0313 -178.7906 -61.2139 57.7941 179.7624 60.9573 179.9653 -58.0664 179.4349 -61.5571 60.4113 -21.6117 158.058 -143.6154 36.0543 98.1803 -82.1499 -176.6008 5.6696 -6.0622 176.2083 63.7432 96.1741 114.4008 -125.4039 -92.9731 -74.7464 -1.1729 178.9004 179.385 -0.5418 0.7094 -177.0161 -100.814 81.4604 178.1348 0.4093 64.6463 -106.1391 -172.4211 16.7935 0.5139 -179.56 -179.6412 0.2849 -0.7633 178.6205 -179.3451 0.0388 -179.125 2.0203 -1.3668 179.7785 -0.2605 -179.6481 177.4586 -1.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1766.8588029611 48 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= 640 RedAO= T EigKep= 1.47D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.51D-07 NBFU= 634 Berny optimization. local minimum Step number 52 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00155 0.00243 0.00281 0.00310 0.00324 0.00375 0.00527 0.00706 0.01188 0.01296 0.01553 0.01695 0.01795 0.01904 0.02017 0.02110 0.02145 0.02179 0.02190 0.02253 0.02280 0.02321 0.02337 0.02368 0.02452 0.02531 0.02827 0.02935 0.03351 0.03627 0.03695 0.03965 0.04500 0.04554 0.04623 0.05182 0.05413 0.05434 0.05456 0.05595 0.05672 0.05696 0.05734 0.05814 0.05944 0.06194 0.06268 0.07030 0.07738 0.09135 0.09517 0.10136 0.11271 0.12280 0.13569 0.14180 0.14741 0.15568 0.15627 0.15726 0.15884 0.15971 0.15989 0.15990 0.15999 0.16001 0.16005 0.16006 0.16007 0.16017 0.16035 0.16052 0.16060 0.16083 0.16097 0.16182 0.16340 0.16496 0.16999 0.17306 0.19290 0.20294 0.22175 0.22517 0.22918 0.23642 0.24512 0.27994 0.28013 0.28538 0.30295 0.32651 0.33595 0.33845 0.34113 0.34417 0.34476 0.34654 0.34746 0.34785 0.34799 0.34818 0.34871 0.34877 0.34893 0.34930 0.34955 0.35009 0.35406 0.35611 0.35613 0.35635 0.35696 0.35731 0.35843 0.35862 0.35947 0.35994 0.36947 0.38021 0.38622 0.39901 0.41652 0.42227 0.43691 0.44780 0.45249 0.46311 0.47214 0.48967 0.49077 0.50199 0.51543 0.53361 0.55477 0.96962 1.36241 -8.05092155e-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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78907 2.77801 6.64425 1.92205 2.85678 2.07687 2.06409 2.71935 2.60195 2.71722 2.67154 2.66857 2.69278 2.94496 2.91884 2.92594 2.74891 2.57461 2.04620 2.04702 2.66880 2.04991 2.61275 5.39748 2.04400 2.06256 2.06552 2.07727 2.60322 2.04881 2.04763 2.58791 2.04950 2.06240 2.06464 2.06215 2.06237 2.06322 2.06401 2.06403 2.06281 2.06187 2.66214 2.04780 2.67917 2.04866 2.04720 2.30746 2.59303 2.06769 5.29310 1.96939 1.89358 1.87982 1.76168 1.89375 2.06654 1.92641 1.95798 1.88283 1.91257 1.93229 1.85039 2.11395 2.08980 2.07875 2.07801 2.14504 2.06011 2.08473 2.08462 2.11379 1.91753 1.91050 1.86130 1.93246 1.92693 1.91377 2.12218 2.11034 2.04921 2.12089 2.08412 2.07817 2.11321 1.88675 2.09205 1.47898 2.07777 1.90908 1.90837 1.98090 1.88341 1.89402 1.88559 2.10042 2.07901 2.10367 2.10322 2.08465 2.09508 2.11179 2.06942 2.10187 1.94222 1.88757 1.94227 1.89339 1.90157 1.89562 1.93906 1.93986 1.90828 1.89446 1.88994 1.89094 1.90130 1.94182 1.93696 1.89355 1.89209 1.89700 2.08656 2.10993 2.08561 2.10796 2.08800 2.08631 2.08836 2.10433 2.09046 2.16917 2.05546 2.05855 2.19976 1.12424 0.96078 1.56501 1.94285 3.20221 3.10701 3.10019 3.17694 -2.92467 1.22019 -0.81143 -0.98781 -3.12614 1.12542 1.26881 -0.86952 -2.90114 -3.05755 1.16666 -0.93979 1.20820 -0.85077 -2.95723 -0.97590 -3.03487 1.14186 1.21433 0.00784 -0.39646 -2.99574 2.08095 1.67666 -0.93340 -2.13990 -2.54419 1.39437 -1.70706 -2.72409 0.45767 -0.68915 2.49261 -3.07227 0.07662 0.02941 -3.10489 3.08356 -0.06041 -0.01868 3.12053 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0.00007 0.00005 -0.00004 0.00017 -0.00010 -0.00007 -0.00009 -0.00031 -0.00028 -0.00029 0.00002 0.00006 0.00004 -0.00021 -0.00020 -0.00019 0.00012 0.00013 0.00014 -0.00030 -0.00029 -0.00028 0.00023 0.00026 0.00026 0.00005 0.00008 0.00008 0.00015 0.00018 0.00018 0.00036 0.00041 0.00033 0.00038 0.00033 0.00038 0.00007 -0.00004 0.00002 -0.00009 -0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00011 0.00007 0.00000 0.00018 0.00029 0.00016 0.00007 0.00018 0.00004 0.00002 0.00008 0.00009 0.00015 -0.00005 -0.00002 -0.00012 -0.00009 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00011 0.00011 0.00011 0.00006 0.00005 0.00006 0.00006 0.00005 0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00020 -0.00034 -0.00013 -0.00026 -0.00017 -0.00030 0.00001 0.00006 0.00011 0.00015 0.00005 0.00020 0.00030 0.00013 0.00028 0.00039 -0.00003 0.00001 -0.00004 -0.00000 -0.00008 -0.00004 -0.00009 -0.00004 -0.00006 -0.00002 -0.00023 -0.00024 -0.00020 -0.00020 0.00001 -0.00003 -0.00005 -0.00009 0.00004 0.00008 0.00000 0.00004 0.00026 0.00034 0.00022 0.00029 0.00003 -0.00001 -0.00002 -0.00006 2.78911 2.77802 6.64376 1.92205 2.85676 2.07687 2.06408 2.71933 2.60196 2.71723 2.67153 2.66856 2.69277 2.94496 2.91886 2.92592 2.74891 2.57461 2.04618 2.04702 2.66877 2.04991 2.61276 5.39728 2.04401 2.06255 2.06552 2.07727 2.60322 2.04881 2.04762 2.58791 2.04950 2.06240 2.06463 2.06215 2.06236 2.06321 2.06401 2.06403 2.06281 2.06186 2.66211 2.04780 2.67916 2.04866 2.04720 2.30746 2.59304 2.06767 5.29273 1.96933 1.89333 1.87981 1.76165 1.89368 2.06695 1.92639 1.95796 1.88287 1.91257 1.93230 1.85039 2.11397 2.08977 2.07876 2.07800 2.14508 2.06009 2.08474 2.08464 2.11377 1.91752 1.91050 1.86128 1.93246 1.92689 1.91383 2.12220 2.11027 2.04927 2.12089 2.08411 2.07818 2.11321 1.88669 2.09210 1.47910 2.07772 1.90908 1.90835 1.98090 1.88341 1.89403 1.88559 2.10043 2.07899 2.10368 2.10321 2.08466 2.09508 2.11179 2.06942 2.10187 1.94222 1.88757 1.94227 1.89340 1.90157 1.89562 1.93905 1.93987 1.90829 1.89445 1.88994 1.89095 1.90131 1.94184 1.93695 1.89354 1.89208 1.89700 2.08653 2.10996 2.08561 2.10798 2.08798 2.08632 2.08834 2.10433 2.09048 2.16918 2.05543 2.05856 2.19975 1.12446 0.96107 1.56483 1.94268 3.20228 3.10706 3.10015 3.17711 -2.92477 1.22011 -0.81152 -0.98812 -3.12642 1.12513 1.26884 -0.86947 -2.90110 -3.05776 1.16647 -0.93998 1.20832 -0.85064 -2.95709 -0.97620 -3.03516 1.14158 1.21456 0.00810 -0.39620 -2.99569 2.08104 1.67674 -0.93325 -2.13971 -2.54401 1.39473 -1.70665 -2.72376 0.45805 -0.68881 2.49299 -3.07220 0.07658 0.02943 -3.10498 3.08352 -0.06044 -0.01867 3.12056 -0.02078 3.13096 3.11398 -0.01747 -3.12033 -1.46491 0.00222 0.02838 1.68379 -3.13226 0.00096 -3.12705 3.13223 0.00422 0.00437 3.13039 -3.12691 -0.00088 1.02441 -1.05359 -3.13434 -3.13325 1.07193 -1.00882 -1.06411 3.14108 1.06032 -3.12827 -1.01676 1.06996 1.04256 -3.12912 -1.04240 -1.08024 1.03127 3.11799 -1.05984 1.02683 3.14148 1.05668 -3.13983 -1.02518 -3.09604 -1.00937 1.10528 -1.29904 1.84695 2.91535 -0.22185 0.76072 -2.37647 3.12972 0.03842 -0.07108 3.12081 0.37377 1.37631 1.44806 -2.82463 -1.82209 -1.75034 -0.00142 3.11692 -3.14066 -0.02232 -0.02605 -3.12155 -1.91082 1.27686 3.13444 0.03894 1.01192 -1.27313 3.12410 0.83904 0.01045 -3.10775 3.13827 0.02007 -0.00130 3.13117 -3.12704 0.00543 -3.11493 0.02185 -0.02293 3.11385 0.01203 -3.12051 3.10758 -0.02497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.001215 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.872825e-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 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.4759 1.4701 3.516 1.0171 1.5117 1.099 1.0923 1.439 1.3769 1.4379 1.4137 1.4121 1.425 1.5584 1.5446 1.5483 1.4547 1.3624 1.0828 1.0832 1.4123 1.0848 1.3826 2.8562 1.0816 1.0915 1.093 1.0992 1.3776 1.0842 1.0836 1.3695 1.0846 1.0914 1.0926 1.0912 1.0914 1.0918 1.0922 1.0922 1.0916 1.0911 1.4087 1.0836 1.4178 1.0841 1.0833 1.2211 1.3722 1.0942 2.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.8375 108.4944 107.7055 100.9368 108.5041 118.4039 110.3751 112.1837 107.8784 109.5825 110.7121 106.0197 121.1206 119.7365 119.1036 119.0613 122.9019 118.0355 119.4465 119.4398 121.1111 109.8661 109.4635 106.6445 110.7219 110.4049 109.651 121.5921 120.9137 117.4113 121.518 119.4114 119.0705 121.0781 108.103 119.8658 84.7393 119.0472 109.3821 109.3414 113.497 107.9116 108.5192 108.0364 120.3453 119.1185 120.5317 120.5056 119.4416 120.0393 120.9964 118.5691 120.4284 111.2809 108.15 111.2837 108.4834 108.952 108.6112 111.0997 111.1461 109.3366 108.5443 108.2856 108.3428 108.9362 111.2583 110.9798 108.4923 108.4086 108.6899 119.551 120.8902 119.4967 120.7774 119.6334 119.537 119.6542 120.5691 119.7746 124.2843 117.7689 117.9462 126.037 64.414 55.0485 89.6683 111.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 6 20 6 20 22 20 22 21 22 32 11 32 -1 -1 -2 183.4733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0184 177.6278 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -167.571 69.9115 -46.4915 -56.5974 -179.1149 64.4821 72.6976 -49.8199 -166.223 -175.1848 66.845 -53.8462 69.2246 -48.7457 -169.4368 -55.9148 -173.885 65.4238 69.5761 0.4489 -22.7154 -171.643 119.2298 96.0655 -53.48 -122.6072 -145.7716 79.8913 -97.8075 -156.0787 26.2226 -39.4852 142.816 -176.0281 4.3899 1.685 -177.897 176.675 -3.4613 -1.0704 178.7933 -1.1882 179.3968 178.4142 -1.0008 -178.7918 -83.95 0.1181 1.6222 96.4639 -179.4679 0.0536 -179.1716 179.4585 0.2333 0.2533 179.3592 -179.1516 -0.0457 58.6907 -60.3695 -179.5881 -179.5253 61.4144 -57.8041 -60.9755 179.9642 60.7457 -179.2396 -58.2586 61.3008 59.7305 -179.2885 -59.7291 -61.8939 59.0871 178.6465 -60.7231 58.8334 179.994 60.5449 -179.8985 -58.738 -177.3883 -57.8317 63.3288 -74.4179 105.8416 167.0445 -12.696 43.5958 -136.1447 179.319 2.1981 -4.0784 178.8008 21.4128 78.8456 82.9505 -161.8469 -104.414 -100.3092 -0.0799 178.5856 -179.944 -1.2785 -1.4878 -178.8495 -109.4771 73.1612 179.5935 2.2318 57.9922 -72.9315 179.0088 48.0851 0.5983 -178.0592 179.8124 1.1549 -0.0769 179.3984 -179.1663 0.309 -178.4873 1.2324 -1.326 178.3938 0.6877 -178.7918 178.052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0555332735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7374,-2.8448,1.6948;2.6166,-2.5768,.5635;2.0365,-1.4925,-.3013;1.9897,-.146,.1583;1.3499,.8398,-.6358;-3.8304,1.077,-1.7527;.3607,.0927,2.8595;1.4929,-1.7943,-1.5244;2.5327,.2523,1.4006;2.3366,-3.7374,2.6747;.8166,.4846,-1.8924;.8924,-.8076,-2.3292;1.2607,2.1737,-.1543;-4.7545,2.1558,-1.174;-4.6397,-.1551,-2.1837;-3.048,1.637,-2.956;-.6211,.6391,2.0689;2.4473,1.563,1.831;1.8012,2.5349,1.0455;-2.8519,.6804,-.7541;-1.0573,-.0716,.9616;-2.0202,.3535,.0677;2.8108,-3.4696,-.0457;3.5915,-2.2716,.9541;.6872,.5925,3.7611;.7257,-.9178,2.6883;1.5326,-2.8142,-1.8871;3.0624,-.4639,2.0134;1.6125,-3.9647,3.4552;3.1867,-3.2461,3.1499;2.6933,-4.6853,2.2555;.351,1.247,-2.5041;.4907,-1.0813,-3.2954;.7699,2.9148,-.7733;-5.312,1.7834,-.3153;-5.4745,2.462,-1.9331;-4.1958,3.038,-.8635;-3.9984,-.9303,-2.6018;-5.1936,-.5818,-1.3483;-5.3597,.1368,-2.9485;-3.7579,1.9345,-3.7282;-2.4625,2.5145,-2.6826;-2.3802,.8889,-3.3826;-1.0266,1.6197,2.2759;2.9147,1.8493,2.7645;1.7451,3.5584,1.3892;-.6243,-1.0531,.7835;.8911,-3.2752,1.3413; 0.000000 1.457671 0.000000 2.429540 1.503374 0.000000 3.115817 2.542859 1.423542 0.000000 4.377017 3.836153 2.454159 1.418324 0.000000 7.633245 7.764019 6.567346 6.246685 5.304655 0.000000 3.446859 4.181749 3.913009 3.163381 3.708583 6.309232 0.000000 3.395089 2.496908 1.372112 2.407338 2.783635 6.052620 4.905214 0.000000 3.211156 2.951544 2.487358 1.413109 2.427159 7.149335 2.621367 3.718286 0.000000 1.454692 2.425425 3.739848 4.399034 5.734491 8.989648 4.313789 4.703214 4.192882 0.000000 4.980077 4.317856 2.815810 2.445226 1.410559 4.686756 4.789803 2.405457 3.720615 6.402737 0.000000 4.588758 3.804035 2.427008 2.798041 2.406357 5.117570 5.292951 1.407782 4.210107 5.975680 1.366077 0.000000 5.369536 4.992096 3.750270 2.451540 1.420982 5.447689 3.771350 4.204347 2.779797 6.640978 2.464069 3.708630 0.000000 8.682242 8.930335 7.758226 7.249646 6.267798 1.533838 6.833070 7.399753 7.959632 9.991404 5.860619 6.481071 6.101061 0.000000 7.933719 8.128095 7.064245 7.030865 6.265825 1.535830 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3.815403 4.330671 5.031321 5.003656 5.210967 5.102173 6.376069 5.425584 5.052242 4.882332 6.206943 6.579412 5.647609 5.524164 3.108903 4.702821 5.488682 0.000000 1.017103 2.031231 2.733818 3.713856 4.777339 5.378190 4.705048 3.209236 4.192048 2.035842 5.038341 4.388231 5.928280 6.200551 5.162371 6.489512 4.457218 5.436722 6.206870 4.309694 3.278470 3.656012 2.354364 2.910790 5.763508 4.098640 3.135816 3.899273 2.349822 2.935234 2.472999 6.041280 5.059260 6.793107 5.787136 7.080173 6.658485 4.891024 4.642039 6.198454 7.343460 6.919126 6.309432 5.394187 6.046380 7.224705 2.321709 0.000000 C21H26N(1+) 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 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.7116,-2.6584,-.3334;-1.9507,-2.212,1.0529;-1.1709,-.9494,1.3412;-1.6487,.3359,.9049;-.8307,1.4974,1.1269;3.7415,-.1064,-.3307;-2.0324,.8982,-2.6279;.0406,-1.0283,1.9907;-2.8991,.5153,.27;-2.653,-3.7007,-.7676;.4089,1.3572,1.7887;.8327,.1187,2.2176;-1.2902,2.7723,.6865;4.6046,-.2034,-1.6246;4.0103,-1.3302,.5725;4.0756,1.2087,.415;-.7256,1.0053,-2.2577;-3.3103,1.7645,-.1563;-2.5005,2.9079,.0602;2.3511,-.0869,-.7578;-.0871,-.0874,-1.6388;1.2132,-.0759,-1.2007;-1.6865,-2.9843,1.7889;-3.0229,-2.0389,1.1693;-2.5586,1.7208,-3.0958;-2.5687,-.0359,-2.5129;.3965,-1.992,2.3393;-3.5421,-.337,.0962;-2.3739,-4.0488,-1.7637;-3.6588,-3.2774,-.829;-2.6892,-4.5674,-.0923;1.0152,2.2385,1.9653;1.77,.0214,2.7527;-.6666,3.6403,.8706;4.3861,-1.1178,-2.1789;5.6569,-.2191,-1.3314;4.4378,.6551,-2.2773;3.4051,-1.2894,1.4798;3.7887,-2.2624,.049;5.0631,-1.3411,.863;5.1329,1.2019,.6893;3.887,2.0799,-.2151;3.4837,1.302,1.3268;-.184,1.9344,-2.3906;-4.2819,1.8785,-.6236;-2.8474,3.8819,-.2631;-.6687,-1.0029,-1.4947;-.7684,-3.0362,-.3784; 0.3725951 0.2175484 0.1925643 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.80D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 1.28754843e-01 2.60482493e-01 -8.41880115e-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 46 47 48 7 6 6 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 1 1 1 1 1 1 1 1 1 -0.005142985 0.002127353 0.002356872 0.005807507 0.000047603 -0.004957472 0.001553298 -0.000753609 0.001301011 0.003683185 -0.002190583 0.002428315 -0.001746145 0.003180177 -0.003648674 0.002012306 -0.001164489 0.002837853 0.000689955 -0.001908688 0.005682058 -0.000955057 -0.004312927 -0.004012438 0.003707422 -0.004191611 0.001685352 0.002361618 -0.003959528 0.006700317 -0.001624189 0.004802013 -0.002415813 -0.001152453 -0.003292796 -0.004094349 -0.001857805 0.003258312 -0.003481774 -0.003712024 0.004015057 0.001704616 -0.003252504 -0.004364321 -0.002002535 0.002852789 0.002339227 -0.005396983 -0.000444075 -0.000097080 0.002317999 0.002724434 0.004028471 0.003619688 0.001160221 0.004471334 0.002716928 -0.001676429 0.000370234 -0.001360026 -0.004783671 -0.001312996 -0.003732739 0.003130058 -0.001637708 0.003195869 -0.000069244 -0.001293058 -0.000436856 0.000514464 0.000536211 0.000665594 0.000577267 0.000777432 0.000762941 0.000322342 -0.000009398 -0.000707879 0.000062284 -0.001155403 -0.000276977 -0.000419400 -0.000487587 -0.000140957 -0.001556542 -0.000391211 0.001524754 0.001573429 0.001258166 0.000582805 0.000708640 -0.001926013 -0.001718512 -0.000547183 0.000796054 -0.000259273 -0.000570928 -0.000485664 -0.001289533 -0.000718207 0.000533473 -0.000777049 -0.000594713 -0.000991212 0.001405551 -0.001065206 0.000304029 -0.001474163 0.001343318 0.001227282 0.000426594 0.001470353 -0.000984867 -0.000509043 -0.000600272 -0.000306331 0.001726445 -0.001096634 0.000823696 -0.001219335 -0.001501254 0.000442357 -0.000984758 0.000845428 0.001205916 0.000941439 0.000964153 -0.001317785 -0.000184625 -0.000454918 0.001254481 -0.000091003 0.000056584 0.000250951 0.001126994 -0.000184498 0.001217976 0.000646427 0.000671961 -0.000243989 -0.000096599 -0.003066680 -0.000488950 -0.001087056 0.006700317 0.002271288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.597482611054 -870.597497740760 -0.000015129707 -870.597497483399 0.000000257362 -870.597497950917 -0.000000467518 -870.597497982670 -0.000000031753 -870.597497988653 -0.000000005983 -870.597497989436 -0.000000000783 -870.597497989485 -0.000000000049 -870.597497989600 -0.000000000114 -870.597497989617 -0.000000000017 -870.597497990 10 8.665040533520e+02 -5.588141130362e+03 2.056164031285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT500483.600S Wed Nov 6 01:55:59 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 46 47 48 N C C 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 H H H H H H H H H -0.245538 -0.519866 0.320589 0.352232 0.310713 0.544232 -0.262608 -0.198743 -0.349473 -0.301178 0.023689 -0.318032 -0.020622 -0.524314 -0.539479 -0.538179 -0.278862 -0.345182 -0.488178 -0.013222 -0.241690 0.345519 0.158444 0.158663 0.191873 0.275249 0.139210 0.162683 0.155855 0.145233 0.138293 0.126357 0.147244 0.141283 0.166001 0.167779 0.156317 0.156107 0.165423 0.167921 0.174981 0.153511 0.152028 0.165771 0.165468 0.154607 0.189160 0.212730 1.00000 -14.42202 -10.37447 -10.34957 -10.34509 -10.33757 -10.33281 -10.31975 -10.31480 -10.31457 -10.31379 -10.31167 -10.30844 -10.30533 -10.30329 -10.30120 -10.30086 -10.29801 -10.29772 -10.29247 -10.28301 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2.57539 2.59310 2.59978 2.60352 2.61004 2.61778 2.63247 2.63467 2.64513 2.64828 2.65448 2.65683 2.66299 2.67386 2.68123 2.68449 2.68886 2.70539 2.71190 2.72100 2.72556 2.73480 2.74733 2.75739 2.76493 2.76709 2.78358 2.78738 2.79277 2.80294 2.80592 2.81734 2.82832 2.83688 2.83867 2.85174 2.87156 2.87963 2.89059 2.90306 2.90933 2.91458 2.92501 2.93070 2.94116 2.97126 2.98583 2.99457 3.01586 3.02180 3.05747 3.07951 3.08760 3.09665 3.09885 3.11058 3.13377 3.16587 3.17901 3.21773 3.25709 3.29615 3.30451 3.32951 3.37622 3.39834 3.40675 3.42469 3.46639 3.48845 3.49999 3.50643 3.52721 3.55281 3.59660 3.61868 3.65721 3.67547 3.68203 3.68602 3.70687 3.71335 3.71661 3.71809 3.72434 3.74833 3.76964 3.87431 3.92044 3.92767 3.95335 4.01163 4.09661 4.11527 4.15870 4.17090 4.18658 4.24002 4.26720 4.31390 4.65740 4.70588 4.71743 4.75647 23.39421 23.49631 23.66953 23.71397 23.74703 23.77647 23.82381 23.83301 23.84439 23.85383 23.85477 23.86230 23.88567 23.90398 23.91972 23.99768 24.00615 24.01635 24.06452 24.07376 24.99463 35.46421 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 46 47 48 N C C 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 H H H H H H H H H -0.266106 -0.605458 0.534171 0.390920 0.173052 0.312480 -0.243633 -0.294751 -0.600356 -0.307170 -0.124356 0.004285 0.028714 -0.500838 -0.556597 -0.495588 -0.337063 -0.413216 -0.347378 0.307556 -0.105168 0.165700 0.161083 0.150134 0.192857 0.195163 0.135774 0.145215 0.153328 0.149770 0.139470 0.141033 0.144123 0.141099 0.169552 0.175982 0.168516 0.136808 0.165644 0.171160 0.172344 0.165147 0.136604 0.166776 0.161550 0.154736 0.256250 0.230682 1.00000 1.63152584e-01 6.42925569e-02 -1.06309196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4147 0.1634 -2.7021 2.7386 -84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747 18.5826 -2.4981 -16.0844 -1.0620 9.3034 -4.6747 60.0039 -10.4120 -27.0311 -33.5697 0.3756 -33.5104 -2.2433 1.1035 -8.4222 14.2406 -4332.8201 -2161.5596 -1578.5756 -25.0914 59.6467 18.7630 2.0326 87.7472 -44.8296 -1142.5065 -1055.0857 -632.3099 -36.2784 42.2784 -3.9148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.597498 7.864E-9 5.758E-6 0.9789514,-1.2315436,0.2525922,-0.3055119,15.0835861,0.5751831 C01 [X(C21H26N1)] -0.6428675 0.2682526 0.8219968 -0.000036824 -0.000000209 0.000006245 0.000003781 0.000011622 0.000009204 0.000006044 0.000006903 0.000003697 0.000000910 -0.000012395 0.000001696 0.000004517 0.000006037 0.000006472 0.000003130 0.000006149 -0.000006714 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0.000000434 -0.000000131 0.000000295 0.000001179 0.000000240 0.000000040 -0.000000718 0.000001107 -0.000000329 -0.000000786 -0.000000900 -0.000000540 -0.000000399 0.000000893 0.000001500 0.000000221 0.000001423 0.000000298 -0.000001606 0.000001406 0.000000836 -0.000001274 0.000001790 0.000001630 -0.000000923 -0.000000088 0.000001799 -0.000001303 0.000003445 -0.000002551 0.000001012 -0.000002218 0.000000311 -0.000002571 -0.000000901 -0.000002165 0.000000487 -0.000002907 0.000000521 0.000001440 -0.000009833 0.000003526 -0.000001398 0.000005811 -0.000014450 -0.000009680 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.7481,-2.7218,1.373;1.7142,-2.5574,.2693;1.4415,-1.2742,-.482;1.8914,-.0051,.0257;1.5339,1.1958,-.6797;-3.3842,.4718,-1.6226;.6123,1.1075,3.199;.7106,-1.3078,-1.6484;2.6825,.1191,1.1907;1.1311,-3.7855,2.3127;.7729,1.1038,-1.8657;.3747,-.1253,-2.3435;1.9641,2.4578,-.177;-4.767,.7128,-.9456;-3.417,-.8452,-2.429;-3.0448,1.6695,-2.5433;-.2986,1.3161,2.2075;3.0734,1.3599,1.659;2.7166,2.543,.9641;-2.4047,.3859,-.5506;-.7582,.2242,1.4453;-1.6495,.3269,.4071;1.6937,-3.4051,-.4299;2.7175,-2.5466,.7008;.996,1.9241,3.7977;.9389,.1065,3.453;.3858,-2.2634,-2.0461;2.9758,-.7656,1.7395;.3402,-3.9165,3.0533;2.0413,-3.491,2.8414;1.3179,-4.7535,1.8265;.5178,2.0117,-2.4006;-.1821,-.1924,-3.2707;1.6954,3.3537,-.7259;-5.0322,-.112,-.2819;-5.5231,.7821,-1.7312;-4.7718,1.6428,-.3746;-2.4528,-1.0407,-2.9014;-3.6682,-1.693,-1.7885;-4.1739,-.7706,-3.2129;-3.8125,1.7515,-3.3159;-3.0175,2.6052,-1.9817;-2.0793,1.5262,-3.0309;-.6395,2.3162,1.9666;3.6957,1.4271,2.5442;3.0482,3.5054,1.3348;-.3751,-.7696,1.6958;-.1515,-2.9614,.9634; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF311 gas EM64L-G16RevC.01 138 C1[X(C21H26N)] 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 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.7481,-2.7218,1.373;1.7142,-2.5574,.2693;1.4415,-1.2742,-.482;1.8914,-.0051,.0257;1.5339,1.1958,-.6797;-3.3842,.4718,-1.6226;.6123,1.1075,3.199;.7106,-1.3078,-1.6484;2.6825,.1191,1.1907;1.1311,-3.7855,2.3127;.7729,1.1038,-1.8657;.3747,-.1253,-2.3435;1.9641,2.4578,-.177;-4.767,.7128,-.9456;-3.417,-.8452,-2.429;-3.0448,1.6695,-2.5433;-.2986,1.3161,2.2075;3.0734,1.3599,1.659;2.7166,2.543,.9641;-2.4047,.3859,-.5506;-.7582,.2242,1.4453;-1.6495,.3269,.4071;1.6937,-3.4051,-.4299;2.7175,-2.5466,.7008;.996,1.9241,3.7977;.9389,.1065,3.453;.3858,-2.2634,-2.0461;2.9758,-.7656,1.7395;.3402,-3.9165,3.0533;2.0413,-3.491,2.8414;1.3179,-4.7535,1.8265;.5178,2.0117,-2.4006;-.1821,-.1924,-3.2707;1.6954,3.3537,-.7259;-5.0322,-.112,-.2819;-5.5231,.7821,-1.7312;-4.7718,1.6428,-.3746;-2.4528,-1.0407,-2.9014;-3.6682,-1.693,-1.7885;-4.1739,-.7706,-3.2129;-3.8125,1.7515,-3.3159;-3.0175,2.6052,-1.9817;-2.0793,1.5262,-3.0309;-.6395,2.3162,1.9666;3.6957,1.4271,2.5442;3.0482,3.5054,1.3348;-.3751,-.7696,1.6958;-.1515,-2.9614,.9634; Optimization terbinafine CONF311 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 12 12 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 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.4759 1.4701 3.516 1.0171 1.5117 1.099 1.0923 1.439 1.3769 1.4379 1.4137 1.4121 1.425 1.5584 1.5446 1.5483 1.4547 1.3624 1.0828 1.0832 1.4123 1.0848 1.3826 2.8562 1.0816 1.0915 1.093 1.0992 1.3776 1.0842 1.0836 1.3695 1.0846 1.0914 1.0926 1.0912 1.0914 1.0918 1.0922 1.0922 1.0916 1.0911 1.4087 1.0836 1.4178 1.0841 1.0833 1.2211 1.3722 1.0942 2.801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.8375 108.4944 107.7055 100.9368 108.5041 118.4039 110.3751 112.1837 107.8784 109.5825 110.7121 106.0197 121.1206 119.7365 119.1036 119.0613 122.9019 118.0355 119.4465 119.4398 121.1111 109.8661 109.4635 106.6445 110.7219 110.4049 109.651 121.5921 120.9137 117.4113 121.518 119.4114 119.0705 121.0781 108.103 119.8658 84.7393 119.0472 109.3821 109.3414 113.497 107.9116 108.5192 108.0364 120.3453 119.1185 120.5317 120.5056 119.4416 120.0393 120.9964 118.5691 120.4284 111.2809 108.15 111.2837 108.4834 108.952 108.6112 111.0997 111.1461 109.3366 108.5443 108.2856 108.3428 108.9362 111.2583 110.9798 108.4923 108.4086 108.6899 119.551 120.8902 119.4967 120.7774 119.6334 119.537 119.6542 120.5691 119.7746 124.2843 117.7689 117.9462 126.037 64.414 55.0485 89.6683 111.3173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 6 20 6 20 20 22 20 22 22 21 22 21 32 11 32 11 -1 -1 -2 -2 183.4733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0184 177.6278 182.0252 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -167.571 69.9115 -46.4915 -56.5974 -179.1149 64.4821 72.6976 -49.8199 -166.223 -175.1848 66.845 -53.8462 69.2246 -48.7457 -169.4368 -55.9148 -173.885 65.4238 69.5761 0.4489 -22.7154 -171.643 119.2298 96.0655 -53.48 -122.6072 -145.7716 79.8913 -97.8075 -156.0787 26.2226 -39.4852 142.816 -176.0281 4.3899 1.685 -177.897 176.675 -3.4613 -1.0704 178.7933 -1.1882 179.3968 178.4142 -1.0008 -178.7918 -83.95 0.1181 1.6222 96.4639 -179.4679 0.0536 -179.1716 179.4585 0.2333 0.2533 179.3592 -179.1516 -0.0457 58.6907 -60.3695 -179.5881 -179.5253 61.4144 -57.8041 -60.9755 179.9642 60.7457 -179.2396 -58.2586 61.3008 59.7305 -179.2885 -59.7291 -61.8939 59.0871 178.6465 -60.7231 58.8334 179.994 60.5449 -179.8985 -58.738 -177.3883 -57.8317 63.3288 -74.4179 105.8416 167.0445 -12.696 43.5958 -136.1447 179.319 2.1981 -4.0784 178.8008 21.4128 78.8456 82.9505 -161.8469 -104.414 -100.3092 -0.0799 178.5856 -179.944 -1.2785 -1.4878 -178.8495 -109.4771 73.1612 179.5935 2.2318 57.9922 -72.9315 179.0088 48.0851 0.5983 -178.0592 179.8124 1.1549 -0.0769 179.3984 -179.1663 0.309 -178.4873 1.2324 -1.326 178.3938 0.6877 -178.7918 178.052 -1.4275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00099 0.00214 0.00215 0.00245 0.00303 0.00346 0.00361 0.00376 0.00565 0.01103 0.01164 0.01421 0.01510 0.01645 0.01708 0.01765 0.01796 0.01894 0.01971 0.02047 0.02127 0.02200 0.02262 0.02338 0.02450 0.02542 0.02585 0.02649 0.02782 0.02849 0.03070 0.03926 0.04067 0.04258 0.04368 0.04482 0.04515 0.04568 0.04592 0.04633 0.04735 0.04753 0.04800 0.04893 0.05044 0.05472 0.05792 0.06330 0.07042 0.07484 0.08240 0.09624 0.09975 0.10735 0.11059 0.11289 0.11429 0.11581 0.11823 0.11942 0.12007 0.12049 0.12142 0.12263 0.12431 0.12531 0.12539 0.12625 0.12836 0.13200 0.13598 0.14448 0.14644 0.14865 0.15035 0.15830 0.16285 0.16670 0.17357 0.17395 0.17461 0.17706 0.18732 0.18816 0.19112 0.19817 0.20417 0.25618 0.26169 0.26285 0.27028 0.27284 0.27621 0.28517 0.31281 0.31399 0.31907 0.32381 0.32641 0.33012 0.33417 0.33529 0.33538 0.33553 0.33560 0.33592 0.33757 0.33820 0.33882 0.34205 0.34354 0.34431 0.34570 0.35182 0.35213 0.35532 0.35623 0.35683 0.35707 0.35794 0.35930 0.35968 0.36383 0.37907 0.38484 0.39547 0.40732 0.43434 0.44453 0.46865 0.47534 0.49539 0.49661 0.50623 0.54656 0.72797 0.97755 Angle between quadratic step and forces= 79.80 degrees. 1 2 3 0.00193926 0.00000394 0.00000000 0.00000195 0.00000048 0.00000048 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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78907 2.77801 6.64425 1.92205 2.85678 2.07687 2.06409 2.71935 2.60195 2.71722 2.67154 2.66857 2.69278 2.94496 2.91884 2.92594 2.74891 2.57461 2.04620 2.04702 2.66880 2.04991 2.61275 5.39748 2.04400 2.06256 2.06552 2.07727 2.60322 2.04881 2.04763 2.58791 2.04950 2.06240 2.06464 2.06215 2.06237 2.06322 2.06401 2.06403 2.06281 2.06187 2.66214 2.04780 2.67917 2.04866 2.04720 2.30746 2.59303 2.06769 5.29310 1.96939 1.89358 1.87982 1.76168 1.89375 2.06654 1.92641 1.95798 1.88283 1.91257 1.93229 1.85039 2.11395 2.08980 2.07875 2.07801 2.14504 2.06011 2.08473 2.08462 2.11379 1.91753 1.91050 1.86130 1.93246 1.92693 1.91377 2.12218 2.11034 2.04921 2.12089 2.08412 2.07817 2.11321 1.88675 2.09205 1.47898 2.07777 1.90908 1.90837 1.98090 1.88341 1.89402 1.88559 2.10042 2.07901 2.10367 2.10322 2.08465 2.09508 2.11179 2.06942 2.10187 1.94222 1.88757 1.94227 1.89339 1.90157 1.89562 1.93906 1.93986 1.90828 1.89446 1.88994 1.89094 1.90130 1.94182 1.93696 1.89355 1.89209 1.89700 2.08656 2.10993 2.08561 2.10796 2.08800 2.08631 2.08836 2.10433 2.09046 2.16917 2.05546 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5.986739 5.759835 0.000000 3.309580 3.902876 3.286046 3.014615 3.273069 4.045911 2.394567 3.751688 3.451672 4.516567 3.752386 3.969951 3.877060 4.693141 4.818998 4.819357 1.408742 4.002067 4.205089 2.592441 0.000000 3.997035 4.433073 3.592789 3.576798 3.474183 2.673936 3.676932 3.530902 4.407205 5.317394 3.411314 3.444929 4.235595 3.420151 3.541331 3.529046 2.458692 4.994033 4.927938 1.221057 1.372171 0.000000 2.147352 1.099034 2.146383 3.436050 4.610416 6.499079 5.890791 2.617192 4.003011 2.825383 4.820765 4.019821 5.874543 7.678781 6.055474 7.257516 5.763210 5.382564 6.194281 5.584156 4.764394 5.079862 0.000000 2.088346 1.092268 2.155552 2.756399 4.160844 7.193098 4.901635 3.328831 2.710662 2.578739 4.867698 4.540912 5.136380 8.327848 7.093871 7.842492 5.127204 4.038064 5.096462 6.033499 4.506941 5.235891 1.750283 0.000000 5.246459 5.748789 5.361281 4.330297 4.568032 7.118686 1.082800 6.339312 3.591426 5.901079 5.726852 6.503921 4.125557 7.561636 8.118822 7.523385 2.138764 3.034441 3.372426 5.730528 3.391274 4.587613 6.838049 5.704560 0.000000 3.515985 4.222876 4.200351 3.558927 4.315065 6.677204 1.083235 5.298730 2.856221 4.060112 5.413949 5.828542 4.444825 7.229992 7.380877 7.366732 2.132134 3.057031 3.910485 5.223684 2.631540 4.003275 5.289332 4.216291 1.850899 0.000000 3.468661 2.685582 2.130609 3.414547 3.892443 4.676864 6.239002 1.084764 4.629100 4.676691 3.394186 2.158691 5.317370 6.051424 4.076615 5.242474 5.601281 5.837780 6.131517 4.128153 4.436927 4.107286 2.372023 3.614265 7.215082 6.013505 0.000000 2.987292 2.638869 2.747344 2.165983 3.432022 7.299670 3.350367 4.111344 1.081641 3.584892 4.620081 4.883360 3.884142 8.327473 7.632224 7.779463 3.908240 2.129260 3.408140 5.959923 3.874158 4.935845 3.649210 2.077919 3.923048 2.800990 4.825207 0.000000 2.101744 3.389085 4.549000 5.183829 6.441759 7.415728 5.033533 5.389676 5.024175 1.091457 7.041882 6.595514 7.328300 7.969014 7.321542 8.601403 5.338924 6.103712 7.192932 6.247666 4.575787 5.382195 3.771777 3.614286 5.924248 4.086873 5.360910 4.312912 0.000000 2.102413 2.755747 4.039664 4.483546 5.884020 8.066435 4.828742 5.166719 4.021077 1.093028 6.699111 6.402268 6.671188 8.852463 8.035536 9.027412 5.383826 5.098501 6.355319 6.804614 4.856858 5.841596 3.290761 2.435430 5.597369 3.811978 5.304280 3.084715 1.766295 0.000000 2.158239 2.721157 4.177302 5.110669 6.459226 7.830084 6.060812 4.931129 5.099881 1.099246 6.945325 6.300713 7.512259 8.636625 7.470154 8.909742 6.292753 6.362654 7.479253 6.776555 5.406762 6.052332 2.655274 2.845403 6.969890 5.138905 4.697509 4.319666 1.778138 1.774000 0.000000 6.058018 5.425529 3.915544 3.441107 2.158625 4.266442 5.672896 3.409186 4.600594 7.496598 1.084181 2.142567 2.689882 5.633277 4.862701 3.581867 4.731288 4.841138 4.054391 3.821931 4.428799 3.926715 5.882873 5.935998 6.217373 6.170266 4.291797 5.558399 8.057371 7.751104 8.017271 0.000000 5.369063 4.660536 3.403400 3.898796 3.403662 3.662021 6.646582 2.161706 5.311055 6.768212 2.136872 1.083559 4.604459 5.219813 3.405739 3.491509 5.683267 6.108203 5.815348 3.559902 4.769216 3.993565 4.680843 5.451884 7.471916 6.823031 2.472041 5.950046 7.357646 7.292572 7.002480 2.470841 0.000000 6.497323 5.994316 4.641292 3.447460 2.164458 5.908676 4.650080 4.852951 3.887206 7.779465 2.685548 4.057670 1.084551 6.984691 6.831441 5.348758 4.090576 3.400314 2.134510 5.064598 4.530808 4.651239 6.765272 6.155847 4.795464 5.346071 5.916915 4.968550 8.305179 7.726306 8.507893 2.447924 4.751414 0.000000 6.554534 7.197021 6.580229 6.931228 6.706851 2.203251 6.742684 6.023037 7.857379 7.629702 6.138866 5.786601 7.454093 1.091377 2.785044 3.498218 5.535674 8.463705 8.285269 2.687704 4.622039 3.479925 7.490269 8.182404 7.558291 7.046363 6.090584 8.285024 7.379730 8.438413 8.143280 6.308881 5.697582 7.580855 0.000000 7.825717 8.217814 7.368499 7.660374 7.146902 2.164044 7.877545 6.575253 8.735526 9.027409 6.305675 5.998533 7.828342 1.092559 2.751509 2.754862 6.564633 9.258936 8.846409 3.357870 5.753765 4.447959 8.444440 9.214322 8.623917 8.312058 6.655000 9.309849 8.907679 9.817749 9.492094 6.201086 5.643224 7.728629 1.772241 0.000000 7.250723 7.753907 6.864749 6.875557 6.328829 2.203186 6.484232 6.354900 7.767744 8.457609 5.766886 5.786918 6.787928 1.091243 3.499381 2.772415 5.175288 8.109415 7.660209 2.685839 4.629606 3.477232 8.202805 8.648554 7.124247 7.044360 6.682197 8.384214 8.293876 9.116808 9.101728 5.676328 5.728839 6.698934 1.776373 1.773554 0.000000 5.598449 5.451395 4.590636 5.339746 5.082531 2.188715 7.157156 3.413017 6.668041 6.896736 4.009649 3.023917 6.258772 3.500797 1.091357 2.797180 6.024683 7.556472 7.383006 2.750237 4.833803 3.669042 5.375178 6.478928 8.097106 7.293747 3.206869 7.147327 7.178446 7.692901 7.096215 4.288736 2.451972 6.422802 3.791791 3.757514 4.354683 0.000000 5.527814 5.826749 5.290628 6.086765 6.052744 2.189635 7.144230 4.397869 7.245022 6.650613 5.248914 4.371513 7.179758 2.775957 1.091807 3.502133 6.031330 8.164205 8.141615 2.729530 4.754031 3.602140 5.790210 6.906684 8.126705 7.206689 4.101928 7.579526 6.667373 7.567439 6.877179 5.623358 4.074431 7.440877 2.574914 3.093605 3.787389 1.772293 0.000000 7.004548 7.070194 6.264496 6.918231 6.546928 2.167007 8.218678 5.156976 8.197163 8.231910 5.458839 4.675628 7.570643 2.773594 1.092228 2.770784 6.982332 8.988760 8.712407 3.399264 5.861315 4.547638 7.008180 8.121771 9.117973 8.446537 4.937633 8.697391 8.339019 9.093039 8.450978 5.514814 4.033827 7.592351 3.124296 2.535087 3.773228 1.769751 1.770755 0.000000 7.924327 7.871710 6.692538 6.840037 5.986837 2.165168 7.901684 5.709497 8.072125 9.315443 4.852676 4.690439 6.612231 2.758257 2.772304 1.092237 6.560858 8.504058 7.846929 3.390182 5.859168 4.535223 8.076968 8.789138 8.588059 8.432065 5.946149 8.830289 9.483533 9.983098 9.750878 4.433675 4.118299 6.293871 3.763638 2.525281 3.095602 3.133190 3.770677 2.549854 0.000000 7.335569 7.355785 6.097648 5.911043 4.939316 2.194207 6.500572 5.414940 6.981030 8.746015 4.078575 4.369597 5.300556 2.777593 3.502094 1.091593 5.157849 7.204511 6.446855 2.710844 4.745257 3.573239 7.792737 8.162581 7.069205 7.171654 5.940464 7.818535 8.897054 9.274524 9.351362 3.609236 4.186568 4.934520 3.785612 3.108743 2.566333 3.802289 4.351411 3.774720 1.772254 0.000000 6.740426 6.477391 5.170541 5.239605 4.323428 2.190335 6.799300 4.210244 6.517367 8.189838 3.109796 3.036703 5.036069 3.497677 2.788399 1.091092 5.536731 6.969428 6.324097 2.749136 4.845212 3.666371 6.731839 7.315899 7.499678 7.291466 4.626733 7.318645 8.514332 8.754101 8.635323 2.716244 2.571011 4.785526 4.354316 3.755389 3.783997 2.597168 3.798815 3.113752 1.770915 1.773522 0.000000 5.259208 5.672012 4.818385 3.944704 3.603016 4.880351 2.132237 5.293806 4.057645 6.362770 4.260418 5.056343 3.375492 5.299800 6.085222 5.151975 1.083648 3.846388 3.510017 3.630208 2.159199 2.722029 6.627166 6.043086 2.486274 3.095730 6.174556 4.755986 6.402102 6.455634 7.336973 4.528225 5.825042 3.711912 5.499751 6.314811 4.796931 6.185039 6.272710 6.989057 6.188011 4.618166 5.260396 0.000000 5.222387 4.997728 4.640711 3.413140 3.888508 8.270423 3.168255 5.828257 2.137554 5.813914 5.300430 6.109759 3.386061 9.181810 8.971403 8.448398 4.009931 1.084106 2.168123 6.919298 4.742497 5.860766 6.016862 4.488366 3.017672 3.188961 6.756190 2.444089 6.330285 5.197401 6.660946 5.906941 7.174471 4.290311 9.302202 10.182399 8.958998 8.576090 9.095771 9.995190 9.529889 8.181604 8.027539 4.462926 0.000000 6.638576 6.298597 5.359757 3.921185 3.418432 7.702283 3.893409 6.126289 3.409021 7.601925 4.603015 5.818932 2.134964 8.606755 8.654065 7.452155 4.093351 2.170037 1.083330 6.559011 5.026647 5.747360 7.259723 6.094163 3.574672 4.526472 7.197088 4.290770 8.085309 7.227317 8.452541 4.752592 6.731946 2.469711 8.999556 9.501813 8.218494 8.299069 9.049195 9.545889 8.471984 6.971552 7.019073 3.925908 2.490289 0.000000 2.275308 3.097746 2.880558 2.917340 3.626336 4.648442 2.599650 3.557001 3.223978 3.427036 4.184769 4.158587 4.404064 5.335104 5.125699 5.571969 2.148973 4.053220 4.589996 3.240514 1.094176 2.118328 3.967889 3.703040 3.681567 2.362596 4.100284 3.351238 3.501051 3.815403 4.330671 5.031321 5.003656 5.210967 5.102173 6.376069 5.425584 5.052242 4.882332 6.206943 6.579412 5.647609 5.524164 3.108903 4.702821 5.488682 0.000000 1.017103 2.031231 2.733818 3.713856 4.777339 5.378190 4.705048 3.209236 4.192048 2.035842 5.038341 4.388231 5.928280 6.200551 5.162371 6.489512 4.457218 5.436722 6.206870 4.309694 3.278470 3.656012 2.354364 2.910790 5.763508 4.098640 3.135816 3.899273 2.349822 2.935234 2.472999 6.041280 5.059260 6.793107 5.787136 7.080173 6.658485 4.891024 4.642039 6.198454 7.343460 6.919126 6.309432 5.394187 6.046380 7.224705 2.321709 0.000000 C21H26N(1+) 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 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.7116,-2.6584,-.3334;-1.9507,-2.212,1.0529;-1.1709,-.9494,1.3412;-1.6487,.3359,.9049;-.8307,1.4974,1.1269;3.7415,-.1064,-.3307;-2.0324,.8982,-2.6279;.0406,-1.0283,1.9907;-2.8991,.5153,.27;-2.653,-3.7007,-.7676;.4089,1.3572,1.7887;.8327,.1187,2.2176;-1.2902,2.7723,.6865;4.6046,-.2034,-1.6246;4.0103,-1.3302,.5725;4.0756,1.2087,.415;-.7256,1.0053,-2.2577;-3.3103,1.7645,-.1563;-2.5005,2.9079,.0602;2.3511,-.0869,-.7578;-.0871,-.0874,-1.6388;1.2132,-.0759,-1.2007;-1.6865,-2.9843,1.7889;-3.0229,-2.0389,1.1693;-2.5586,1.7208,-3.0958;-2.5687,-.0359,-2.5129;.3965,-1.992,2.3393;-3.5421,-.337,.0962;-2.3739,-4.0488,-1.7637;-3.6588,-3.2774,-.829;-2.6892,-4.5674,-.0923;1.0152,2.2385,1.9653;1.77,.0214,2.7527;-.6666,3.6403,.8706;4.3861,-1.1178,-2.1789;5.6569,-.2191,-1.3314;4.4378,.6551,-2.2773;3.4051,-1.2894,1.4798;3.7887,-2.2624,.049;5.0631,-1.3411,.863;5.1329,1.2019,.6893;3.887,2.0799,-.2151;3.4837,1.302,1.3268;-.184,1.9344,-2.3906;-4.2819,1.8785,-.6236;-2.8474,3.8819,-.2631;-.6687,-1.0029,-1.4947;-.7684,-3.0362,-.3784; 0.3725951 0.2175484 0.1925643 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= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.80D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597497989545 -870.597497990 1 8.665040537109e+02 -5.588141125346e+03 2.056164025910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14830 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.02% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 7.09D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 2.09D+02 1.92D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 2.96D+00 2.62D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 8.09D-03 5.64D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.42D-05 2.20D-04. 118 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.75D-08 8.92D-06. 30 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 2.10D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 2.47D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 871 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.477 -21.406 250.558 23.669 -8.341 239.226 620.907 -59.248 411.086 94.084 -26.633 437.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT113871.600S Wed Nov 6 11:19:56 2024 -14.42202 -10.37447 -10.34957 -10.34509 -10.33757 -10.33281 -10.31975 -10.31480 -10.31457 -10.31379 -10.31167 -10.30844 -10.30533 -10.30329 -10.30120 -10.30086 -10.29801 -10.29772 -10.29247 -10.28301 -10.28181 -10.27940 -1.02633 -1.00247 -0.98209 -0.96391 -0.95144 -0.91001 -0.90583 -0.87026 -0.85912 -0.84047 -0.81017 -0.80889 -0.80837 -0.75737 -0.74801 -0.74275 -0.74024 -0.71926 -0.70247 -0.66909 -0.64548 -0.63592 -0.62285 -0.60796 -0.60288 -0.59991 -0.57634 -0.57017 -0.56644 -0.56530 -0.56328 -0.56261 -0.54759 -0.54395 -0.53365 -0.52825 -0.52683 -0.51478 -0.51410 -0.51069 -0.49901 -0.48998 -0.48829 -0.48780 -0.48509 -0.47955 -0.46861 -0.46751 -0.46382 -0.45971 -0.45118 -0.41735 -0.41241 -0.40280 -0.37859 -0.35376 -0.34759 -0.26727 -0.17570 -0.14921 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N C C 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 H H H H H H H H H -0.266106 -0.605458 0.534170 0.390920 0.173052 0.312480 -0.243632 -0.294751 -0.600356 -0.307170 -0.124356 0.004285 0.028715 -0.500838 -0.556597 -0.495588 -0.337063 -0.413216 -0.347378 0.307555 -0.105167 0.165700 0.161083 0.150134 0.192857 0.195163 0.135774 0.145215 0.153328 0.149770 0.139470 0.141033 0.144123 0.141099 0.169553 0.175982 0.168516 0.136808 0.165644 0.171160 0.172344 0.165147 0.136604 0.166776 0.161550 0.154736 0.256250 0.230682 1.00000 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 N C C C C C C C C C C C C C C C C C C C C C -0.035424 -0.294241 0.534170 0.390920 0.173052 0.312480 0.144388 -0.158977 -0.455141 0.135397 0.016678 0.148408 0.169813 0.013212 -0.082985 -0.021493 -0.170287 -0.251665 -0.192642 0.307555 0.151082 0.165700 1.00000 1.63153162e-01 6.42966817e-02 -1.06309332e+00 3.49476827e+02 -2.14059387e+01 2.50557712e+02 2.36689723e+01 -8.34071436e+00 2.39226481e+02 -4.4265 -3.6774 -0.0006 0.0003 0.0005 3.4977 19.6924 39.2734 47.0305 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6633 39.2702 47.0295 61.6916 65.4019 75.6533 81.7747 95.8001 110.5694 131.1534 145.1325 178.1190 179.6326 185.0948 205.9531 217.8041 242.0057 245.9973 278.6226 285.4892 296.3045 309.0340 325.6833 332.1516 343.8066 361.0923 392.8483 414.6215 432.0159 449.1170 472.3507 506.6574 514.1149 520.5350 561.8149 569.2023 604.4847 605.8868 653.5887 662.5442 695.4043 726.4383 758.2961 788.2805 803.0453 823.3452 837.7115 848.3861 880.4970 889.4072 929.6210 934.1898 939.4981 953.9081 959.7761 976.5779 983.1523 983.4835 988.4132 1003.2913 1009.2294 1020.4514 1028.0300 1037.3663 1039.7690 1054.5601 1063.6267 1093.3405 1109.9111 1150.5095 1171.8377 1174.5733 1178.8271 1196.9395 1201.1356 1202.8730 1213.4807 1248.0128 1260.1084 1264.0147 1287.1393 1293.8414 1297.0374 1335.8625 1383.5247 1389.3764 1393.1173 1401.5543 1402.5652 1406.7942 1430.0395 1438.4135 1462.0324 1469.7279 1477.4475 1478.2656 1488.0640 1488.6774 1495.2770 1498.8345 1500.4433 1503.0576 1513.7552 1518.2172 1525.8045 1529.3074 1541.9940 1594.1329 1605.3028 1631.3849 1653.3704 2237.5877 2981.3716 2986.3299 3036.2198 3038.3771 3041.4127 3042.1101 3064.8300 3072.7388 3107.0407 3110.7081 3111.8352 3115.9642 3116.8134 3120.9899 3122.2079 3156.0577 3164.7810 3169.2312 3173.9289 3177.2954 3187.7866 3191.1476 3194.3439 3205.8296 3256.7459 3487.7347 3.9731 3.3211 2.9549 5.1988 3.5927 3.9809 4.4138 3.6929 4.2745 3.3739 2.3216 3.8247 3.4018 3.3908 3.9098 1.0216 1.5760 1.7501 1.0606 1.0588 3.1959 3.0741 3.3425 2.6704 2.9712 2.4412 2.9236 3.0075 3.1404 3.1134 3.3487 5.2099 3.7156 5.4586 3.8070 5.1029 5.6701 4.2817 1.7170 2.0375 4.0120 4.1701 1.3868 2.5211 5.0677 1.4157 2.3824 1.4282 2.0767 2.4730 2.0580 1.4164 1.8576 1.7288 1.7521 1.5325 1.3800 1.1970 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbinafine CONF311 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 12 12 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 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 79 79 1794.9333316745 48 48 48 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 -0.0577839387 0.000000 1.475915 0.000000 2.453028 1.511743 0.000000 3.240813 2.569989 1.439019 0.000000 4.492072 3.875483 2.479612 1.437892 0.000000 6.020722 6.224848 5.257081 5.547638 5.059732 0.000000 4.244626 4.819586 4.462027 3.597717 3.987613 6.294770 0.000000 3.336073 2.499220 1.376892 2.427765 2.807923 4.464873 5.416695 0.000000 3.441828 2.991715 2.505898 1.413720 2.444796 6.696590 3.048864 3.739705 0.000000 1.470062 2.454302 3.770044 4.483277 5.824933 7.348406 4.999645 4.691016 4.348776 0.000000 5.012520 4.341511 2.831374 2.461330 1.412149 4.211886 5.067204 2.422258 3.736043 6.441484 0.000000 4.549057 3.812646 2.433806 2.815701 2.420214 3.873669 5.682925 1.412268 4.228112 5.970727 1.377563 0.000000 5.541623 5.041178 3.780734 2.472283 1.424959 5.885496 3.879109 4.232800 2.802840 6.772812 2.470654 3.727313 0.000000 6.898482 7.360406 6.535174 6.767043 6.324958 1.558406 6.802205 5.880557 7.772471 8.101750 5.629380 5.393834 6.996008 0.000000 5.943464 6.044934 5.251644 5.908488 5.633558 1.544584 7.191815 4.226152 7.157947 7.198166 4.655245 3.860359 6.703598 2.539752 0.000000 7.000528 6.958817 5.748147 5.811190 4.966052 1.548340 6.831083 4.875292 7.010601 8.412827 3.918398 3.867038 5.595570 2.536533 2.544703 0.000000 4.254085 4.776152 4.119589 3.361809 3.421729 4.990396 1.362424 4.771956 3.369469 5.299208 4.217108 4.821087 3.479784 5.502075 5.991070 5.498788 0.000000 4.706315 4.373079 3.766382 2.434785 2.804770 7.297870 2.914117 4.861985 1.382606 5.538504 4.216834 5.050704 2.409710 8.287025 7.981216 7.428851 3.416568 0.000000 5.635686 5.244188 4.276468 2.838033 2.432252 6.942713 3.388740 5.067379 2.434690 6.662046 3.722490 4.852312 1.369464 7.937332 7.785521 6.801368 3.484654 1.417757 0.000000 4.826835 5.128356 4.189721 4.352169 4.023073 1.454662 4.866468 3.711983 5.383594 6.172561 3.513123 3.346754 4.849679 2.417298 2.463435 2.455251 3.592829 5.986739 5.759835 0.000000 3.309580 3.902876 3.286046 3.014615 3.273069 4.045911 2.394567 3.751688 3.451672 4.516567 3.752386 3.969951 3.877060 4.693141 4.818998 4.819357 1.408742 4.002067 4.205089 2.592441 0.000000 3.997035 4.433073 3.592789 3.576798 3.474183 2.673936 3.676932 3.530902 4.407205 5.317394 3.411314 3.444929 4.235595 3.420151 3.541331 3.529046 2.458692 4.994033 4.927938 1.221057 1.372171 0.000000 2.147352 1.099034 2.146383 3.436050 4.610416 6.499079 5.890791 2.617192 4.003011 2.825383 4.820765 4.019821 5.874543 7.678781 6.055474 7.257516 5.763210 5.382564 6.194281 5.584156 4.764394 5.079862 0.000000 2.088346 1.092268 2.155552 2.756399 4.160844 7.193098 4.901635 3.328831 2.710662 2.578739 4.867698 4.540912 5.136380 8.327848 7.093871 7.842492 5.127204 4.038064 5.096462 6.033499 4.506941 5.235891 1.750283 0.000000 5.246459 5.748789 5.361281 4.330297 4.568032 7.118686 1.082800 6.339312 3.591426 5.901079 5.726852 6.503921 4.125557 7.561636 8.118822 7.523385 2.138764 3.034441 3.372426 5.730528 3.391274 4.587613 6.838049 5.704560 0.000000 3.515985 4.222876 4.200351 3.558927 4.315065 6.677204 1.083235 5.298730 2.856221 4.060112 5.413949 5.828542 4.444825 7.229992 7.380877 7.366732 2.132134 3.057031 3.910485 5.223684 2.631540 4.003275 5.289332 4.216291 1.850899 0.000000 3.468661 2.685582 2.130609 3.414547 3.892443 4.676864 6.239002 1.084764 4.629100 4.676691 3.394186 2.158691 5.317370 6.051424 4.076615 5.242474 5.601281 5.837780 6.131517 4.128153 4.436927 4.107286 2.372023 3.614265 7.215082 6.013505 0.000000 2.987292 2.638869 2.747344 2.165983 3.432022 7.299670 3.350367 4.111344 1.081641 3.584892 4.620081 4.883360 3.884142 8.327473 7.632224 7.779463 3.908240 2.129260 3.408140 5.959923 3.874158 4.935845 3.649210 2.077919 3.923048 2.800990 4.825207 0.000000 2.101744 3.389085 4.549000 5.183829 6.441759 7.415728 5.033533 5.389676 5.024175 1.091457 7.041882 6.595514 7.328300 7.969014 7.321542 8.601403 5.338924 6.103712 7.192932 6.247666 4.575787 5.382195 3.771777 3.614286 5.924248 4.086873 5.360910 4.312912 0.000000 2.102413 2.755747 4.039664 4.483546 5.884020 8.066435 4.828742 5.166719 4.021077 1.093028 6.699111 6.402268 6.671188 8.852463 8.035536 9.027412 5.383826 5.098501 6.355319 6.804614 4.856858 5.841596 3.290761 2.435430 5.597369 3.811978 5.304280 3.084715 1.766295 0.000000 2.158239 2.721157 4.177302 5.110669 6.459226 7.830084 6.060812 4.931129 5.099881 1.099246 6.945325 6.300713 7.512259 8.636625 7.470154 8.909742 6.292753 6.362654 7.479253 6.776555 5.406762 6.052332 2.655274 2.845403 6.969890 5.138905 4.697509 4.319666 1.778138 1.774000 0.000000 6.058018 5.425529 3.915544 3.441107 2.158625 4.266442 5.672896 3.409186 4.600594 7.496598 1.084181 2.142567 2.689882 5.633277 4.862701 3.581867 4.731288 4.841138 4.054391 3.821931 4.428799 3.926715 5.882873 5.935998 6.217373 6.170266 4.291797 5.558399 8.057371 7.751104 8.017271 0.000000 5.369063 4.660536 3.403400 3.898796 3.403662 3.662021 6.646582 2.161706 5.311055 6.768212 2.136872 1.083559 4.604459 5.219813 3.405739 3.491509 5.683267 6.108203 5.815348 3.559902 4.769216 3.993565 4.680843 5.451884 7.471916 6.823031 2.472041 5.950046 7.357646 7.292572 7.002480 2.470841 0.000000 6.497323 5.994316 4.641292 3.447460 2.164458 5.908676 4.650080 4.852951 3.887206 7.779465 2.685548 4.057670 1.084551 6.984691 6.831441 5.348758 4.090576 3.400314 2.134510 5.064598 4.530808 4.651239 6.765272 6.155847 4.795464 5.346071 5.916915 4.968550 8.305179 7.726306 8.507893 2.447924 4.751414 0.000000 6.554534 7.197021 6.580229 6.931228 6.706851 2.203251 6.742684 6.023037 7.857379 7.629702 6.138866 5.786601 7.454093 1.091377 2.785044 3.498218 5.535674 8.463705 8.285269 2.687704 4.622039 3.479925 7.490269 8.182404 7.558291 7.046363 6.090584 8.285024 7.379730 8.438413 8.143280 6.308881 5.697582 7.580855 0.000000 7.825717 8.217814 7.368499 7.660374 7.146902 2.164044 7.877545 6.575253 8.735526 9.027409 6.305675 5.998533 7.828342 1.092559 2.751509 2.754862 6.564633 9.258936 8.846409 3.357870 5.753765 4.447959 8.444440 9.214322 8.623917 8.312058 6.655000 9.309849 8.907679 9.817749 9.492094 6.201086 5.643224 7.728629 1.772241 0.000000 7.250723 7.753907 6.864749 6.875557 6.328829 2.203186 6.484232 6.354900 7.767744 8.457609 5.766886 5.786918 6.787928 1.091243 3.499381 2.772415 5.175288 8.109415 7.660209 2.685839 4.629606 3.477232 8.202805 8.648554 7.124247 7.044360 6.682197 8.384214 8.293876 9.116808 9.101728 5.676328 5.728839 6.698934 1.776373 1.773554 0.000000 5.598449 5.451395 4.590636 5.339746 5.082531 2.188715 7.157156 3.413017 6.668041 6.896736 4.009649 3.023917 6.258772 3.500797 1.091357 2.797180 6.024683 7.556472 7.383006 2.750237 4.833803 3.669042 5.375178 6.478928 8.097106 7.293747 3.206869 7.147327 7.178446 7.692901 7.096215 4.288736 2.451972 6.422802 3.791791 3.757514 4.354683 0.000000 5.527814 5.826749 5.290628 6.086765 6.052744 2.189635 7.144230 4.397869 7.245022 6.650613 5.248914 4.371513 7.179758 2.775957 1.091807 3.502133 6.031330 8.164205 8.141615 2.729530 4.754031 3.602140 5.790210 6.906684 8.126705 7.206689 4.101928 7.579526 6.667373 7.567439 6.877179 5.623358 4.074431 7.440877 2.574914 3.093605 3.787389 1.772293 0.000000 7.004548 7.070194 6.264496 6.918231 6.546928 2.167007 8.218678 5.156976 8.197163 8.231910 5.458839 4.675628 7.570643 2.773594 1.092228 2.770784 6.982332 8.988760 8.712407 3.399264 5.861315 4.547638 7.008180 8.121771 9.117973 8.446537 4.937633 8.697391 8.339019 9.093039 8.450978 5.514814 4.033827 7.592351 3.124296 2.535087 3.773228 1.769751 1.770755 0.000000 7.924327 7.871710 6.692538 6.840037 5.986837 2.165168 7.901684 5.709497 8.072125 9.315443 4.852676 4.690439 6.612231 2.758257 2.772304 1.092237 6.560858 8.504058 7.846929 3.390182 5.859168 4.535223 8.076968 8.789138 8.588059 8.432065 5.946149 8.830289 9.483533 9.983098 9.750878 4.433675 4.118299 6.293871 3.763638 2.525281 3.095602 3.133190 3.770677 2.549854 0.000000 7.335569 7.355785 6.097648 5.911043 4.939316 2.194207 6.500572 5.414940 6.981030 8.746015 4.078575 4.369597 5.300556 2.777593 3.502094 1.091593 5.157849 7.204511 6.446855 2.710844 4.745257 3.573239 7.792737 8.162581 7.069205 7.171654 5.940464 7.818535 8.897054 9.274524 9.351362 3.609236 4.186568 4.934520 3.785612 3.108743 2.566333 3.802289 4.351411 3.774720 1.772254 0.000000 6.740426 6.477391 5.170541 5.239605 4.323428 2.190335 6.799300 4.210244 6.517367 8.189838 3.109796 3.036703 5.036069 3.497677 2.788399 1.091092 5.536731 6.969428 6.324097 2.749136 4.845212 3.666371 6.731839 7.315899 7.499678 7.291466 4.626733 7.318645 8.514332 8.754101 8.635323 2.716244 2.571011 4.785526 4.354316 3.755389 3.783997 2.597168 3.798815 3.113752 1.770915 1.773522 0.000000 5.259208 5.672012 4.818385 3.944704 3.603016 4.880351 2.132237 5.293806 4.057645 6.362770 4.260418 5.056343 3.375492 5.299800 6.085222 5.151975 1.083648 3.846388 3.510017 3.630208 2.159199 2.722029 6.627166 6.043086 2.486274 3.095730 6.174556 4.755986 6.402102 6.455634 7.336973 4.528225 5.825042 3.711912 5.499751 6.314811 4.796931 6.185039 6.272710 6.989057 6.188011 4.618166 5.260396 0.000000 5.222387 4.997728 4.640711 3.413140 3.888508 8.270423 3.168255 5.828257 2.137554 5.813914 5.300430 6.109759 3.386061 9.181810 8.971403 8.448398 4.009931 1.084106 2.168123 6.919298 4.742497 5.860766 6.016862 4.488366 3.017672 3.188961 6.756190 2.444089 6.330285 5.197401 6.660946 5.906941 7.174471 4.290311 9.302202 10.182399 8.958998 8.576090 9.095771 9.995190 9.529889 8.181604 8.027539 4.462926 0.000000 6.638576 6.298597 5.359757 3.921185 3.418432 7.702283 3.893409 6.126289 3.409021 7.601925 4.603015 5.818932 2.134964 8.606755 8.654065 7.452155 4.093351 2.170037 1.083330 6.559011 5.026647 5.747360 7.259723 6.094163 3.574672 4.526472 7.197088 4.290770 8.085309 7.227317 8.452541 4.752592 6.731946 2.469711 8.999556 9.501813 8.218494 8.299069 9.049195 9.545889 8.471984 6.971552 7.019073 3.925908 2.490289 0.000000 2.275308 3.097746 2.880558 2.917340 3.626336 4.648442 2.599650 3.557001 3.223978 3.427036 4.184769 4.158587 4.404064 5.335104 5.125699 5.571969 2.148973 4.053220 4.589996 3.240514 1.094176 2.118328 3.967889 3.703040 3.681567 2.362596 4.100284 3.351238 3.501051 3.815403 4.330671 5.031321 5.003656 5.210967 5.102173 6.376069 5.425584 5.052242 4.882332 6.206943 6.579412 5.647609 5.524164 3.108903 4.702821 5.488682 0.000000 1.017103 2.031231 2.733818 3.713856 4.777339 5.378190 4.705048 3.209236 4.192048 2.035842 5.038341 4.388231 5.928280 6.200551 5.162371 6.489512 4.457218 5.436722 6.206870 4.309694 3.278470 3.656012 2.354364 2.910790 5.763508 4.098640 3.135816 3.899273 2.349822 2.935234 2.472999 6.041280 5.059260 6.793107 5.787136 7.080173 6.658485 4.891024 4.642039 6.198454 7.343460 6.919126 6.309432 5.394187 6.046380 7.224705 2.321709 0.000000 C21H26N(1+) 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 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.7116,-2.6584,-.3334;-1.9507,-2.212,1.0529;-1.1709,-.9494,1.3412;-1.6487,.3359,.9049;-.8307,1.4974,1.1269;3.7415,-.1064,-.3307;-2.0324,.8982,-2.6279;.0406,-1.0283,1.9907;-2.8991,.5153,.27;-2.653,-3.7007,-.7676;.4089,1.3572,1.7887;.8327,.1187,2.2176;-1.2902,2.7723,.6865;4.6046,-.2034,-1.6246;4.0103,-1.3302,.5725;4.0756,1.2087,.415;-.7256,1.0053,-2.2577;-3.3103,1.7645,-.1563;-2.5005,2.9079,.0602;2.3511,-.0869,-.7578;-.0871,-.0874,-1.6388;1.2132,-.0759,-1.2007;-1.6865,-2.9843,1.7889;-3.0229,-2.0389,1.1693;-2.5586,1.7208,-3.0958;-2.5687,-.0359,-2.5129;.3965,-1.992,2.3393;-3.5421,-.337,.0962;-2.3739,-4.0488,-1.7637;-3.6588,-3.2774,-.829;-2.6892,-4.5674,-.0923;1.0152,2.2385,1.9653;1.77,.0214,2.7527;-.6666,3.6403,.8706;4.3861,-1.1178,-2.1789;5.6569,-.2191,-1.3314;4.4378,.6551,-2.2773;3.4051,-1.2894,1.4798;3.7887,-2.2624,.049;5.0631,-1.3411,.863;5.1329,1.2019,.6893;3.887,2.0799,-.2151;3.4837,1.302,1.3268;-.184,1.9344,-2.3906;-4.2819,1.8785,-.6236;-2.8474,3.8819,-.2631;-.6687,-1.0029,-1.4947;-.7684,-3.0362,-.3784; 0.3725951 0.2175484 0.1925643 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= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.80D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597497989505 -870.597497989448 0.000000000056 -870.597497989 2 8.665040535099e+02 -5.588141120753e+03 2.056164021518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT1347.300S Wed Nov 6 11:24:25 2024 -14.42202 -10.37447 -10.34957 -10.34509 -10.33757 -10.33281 -10.31975 -10.31480 -10.31457 -10.31379 -10.31167 -10.30844 -10.30533 -10.30329 -10.30120 -10.30086 -10.29801 -10.29772 -10.29247 -10.28301 -10.28181 -10.27940 -1.02633 -1.00247 -0.98209 -0.96391 -0.95144 -0.91001 -0.90583 -0.87026 -0.85912 -0.84047 -0.81017 -0.80889 -0.80837 -0.75737 -0.74801 -0.74275 -0.74024 -0.71926 -0.70247 -0.66909 -0.64548 -0.63592 -0.62285 -0.60796 -0.60288 -0.59991 -0.57634 -0.57017 -0.56644 -0.56530 -0.56328 -0.56261 -0.54759 -0.54395 -0.53365 -0.52825 -0.52683 -0.51478 -0.51410 -0.51069 -0.49901 -0.48998 -0.48829 -0.48780 -0.48509 -0.47955 -0.46861 -0.46751 -0.46382 -0.45971 -0.45118 -0.41735 -0.41241 -0.40280 -0.37859 -0.35376 -0.34759 -0.26727 -0.17570 -0.14921 -0.12944 -0.11369 -0.10662 -0.10256 -0.09727 -0.09423 -0.08400 -0.07733 -0.07341 -0.07163 -0.06655 -0.06005 -0.05555 -0.05104 -0.04872 -0.04734 -0.04535 -0.04366 -0.03870 -0.03654 -0.03304 -0.03098 -0.03074 -0.02167 -0.02065 -0.01766 -0.01452 -0.01204 -0.00967 -0.00465 -0.00018 0.00093 0.00403 0.01092 0.01321 0.01574 0.01860 0.02432 0.02508 0.02756 0.03183 0.03417 0.03736 0.03826 0.04277 0.04639 0.04918 0.05022 0.05280 0.05919 0.06239 0.06463 0.06765 0.07087 0.07167 0.07353 0.07608 0.08196 0.08441 0.08748 0.08814 0.09118 0.09316 0.09505 0.09705 0.09929 0.10242 0.10402 0.10980 0.11088 0.11481 0.11631 0.11838 0.11967 0.12217 0.12510 0.12660 0.12829 0.12852 0.13321 0.13565 0.13785 0.14115 0.14187 0.14584 0.14625 0.15008 0.15090 0.15397 0.15642 0.15720 0.16031 0.16161 0.16573 0.16697 0.17032 0.17044 0.17228 0.17677 0.18210 0.18325 0.18434 0.18556 0.18937 0.19207 0.19453 0.19518 0.19968 0.20451 0.20734 0.20896 0.21106 0.21416 0.22173 0.22601 0.23043 0.23348 0.23621 0.24218 0.24578 0.25258 0.25693 0.25881 0.26507 0.27502 0.27950 0.28792 0.28948 0.30348 0.30919 0.32776 0.34246 0.34495 0.35678 0.36252 0.37177 0.37451 0.37893 0.38463 0.39195 0.39639 0.40346 0.41037 0.41795 0.42408 0.42672 0.42800 0.43289 0.43930 0.44154 0.44571 0.45923 0.46465 0.46588 0.46933 0.47077 0.47574 0.48588 0.49669 0.50132 0.50308 0.50879 0.51189 0.51506 0.52185 0.52749 0.53463 0.53618 0.54338 0.54506 0.55131 0.55749 0.56206 0.56509 0.56630 0.57462 0.57880 0.58279 0.58600 0.58844 0.59148 0.59408 0.59687 0.59702 0.60292 0.60582 0.60803 0.61111 0.61512 0.62058 0.62618 0.62743 0.63027 0.63408 0.63975 0.64255 0.64466 0.64963 0.65432 0.66289 0.66627 0.66816 0.67346 0.68015 0.68203 0.68585 0.68938 0.70003 0.70597 0.71332 0.72239 0.72791 0.73668 0.73917 0.74326 0.74953 0.75371 0.76409 0.77231 0.77929 0.78733 0.79194 0.79487 0.80445 0.81772 0.82909 0.83561 0.84060 0.84699 0.86501 0.87538 0.87864 0.89030 0.89832 0.90759 0.91468 0.91946 0.92679 0.93151 0.93585 0.94452 0.95037 0.95812 0.96746 0.97617 0.98225 0.99233 0.99807 1.00517 1.01924 1.02985 1.03309 1.03529 1.04427 1.05667 1.06493 1.07380 1.08514 1.10350 1.12186 1.12269 1.13614 1.14538 1.14744 1.17087 1.18382 1.20219 1.22649 1.23880 1.24695 1.26473 1.28296 1.29577 1.31416 1.32384 1.33067 1.33978 1.34312 1.34749 1.35179 1.35631 1.36678 1.36863 1.37792 1.38291 1.38573 1.39250 1.40010 1.40901 1.41427 1.41896 1.43113 1.43955 1.44740 1.45299 1.45708 1.46355 1.47325 1.48022 1.48181 1.48275 1.49171 1.49805 1.50329 1.50841 1.50951 1.51589 1.52067 1.52712 1.53500 1.53984 1.54894 1.55408 1.55760 1.56373 1.57150 1.58295 1.59152 1.59401 1.60198 1.61804 1.62075 1.63368 1.63566 1.63999 1.64547 1.65136 1.65630 1.66130 1.66919 1.67428 1.68375 1.68736 1.69297 1.70408 1.70849 1.72305 1.72566 1.73907 1.74587 1.74930 1.76476 1.77108 1.78858 1.79342 1.80219 1.80873 1.81251 1.82219 1.82574 1.83971 1.84394 1.85361 1.85785 1.85970 1.87274 1.87832 1.88121 1.89138 1.89513 1.90728 1.91819 1.92462 1.94536 1.95148 1.98127 1.98706 1.99430 1.99781 2.00914 2.01114 2.01974 2.02948 2.04072 2.05481 2.06178 2.07135 2.08005 2.09028 2.09068 2.09557 2.10881 2.12265 2.12923 2.13544 2.15887 2.18196 2.18645 2.20861 2.22798 2.25871 2.26638 2.27976 2.28297 2.31110 2.31657 2.32501 2.32932 2.33644 2.34143 2.35475 2.37058 2.37730 2.38209 2.39650 2.40638 2.40881 2.41860 2.42256 2.42519 2.43650 2.43857 2.44059 2.44666 2.45241 2.47867 2.48509 2.49300 2.50502 2.51158 2.51767 2.52016 2.52716 2.54142 2.54438 2.57274 2.57539 2.59310 2.59978 2.60352 2.61004 2.61778 2.63247 2.63467 2.64513 2.64828 2.65448 2.65683 2.66299 2.67386 2.68123 2.68449 2.68886 2.70539 2.71190 2.72100 2.72556 2.73480 2.74733 2.75739 2.76493 2.76709 2.78358 2.78738 2.79277 2.80294 2.80592 2.81734 2.82832 2.83688 2.83867 2.85174 2.87156 2.87963 2.89059 2.90306 2.90933 2.91458 2.92501 2.93070 2.94116 2.97126 2.98583 2.99457 3.01586 3.02180 3.05747 3.07951 3.08760 3.09665 3.09885 3.11058 3.13377 3.16587 3.17901 3.21773 3.25709 3.29615 3.30451 3.32951 3.37622 3.39834 3.40675 3.42469 3.46639 3.48845 3.49999 3.50643 3.52721 3.55281 3.59660 3.61868 3.65721 3.67547 3.68203 3.68602 3.70687 3.71335 3.71661 3.71809 3.72434 3.74833 3.76964 3.87431 3.92044 3.92767 3.95335 4.01163 4.09661 4.11527 4.15870 4.17090 4.18658 4.24002 4.26720 4.31390 4.65740 4.70588 4.71743 4.75647 23.39421 23.49631 23.66953 23.71397 23.74703 23.77647 23.82381 23.83301 23.84439 23.85383 23.85477 23.86230 23.88567 23.90398 23.91972 23.99768 24.00615 24.01635 24.06452 24.07376 24.99463 35.46421 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 46 47 48 N C C 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 H H H H H H H H H -0.266106 -0.605458 0.534171 0.390920 0.173052 0.312480 -0.243632 -0.294751 -0.600356 -0.307170 -0.124356 0.004285 0.028714 -0.500838 -0.556597 -0.495588 -0.337063 -0.413216 -0.347378 0.307555 -0.105168 0.165700 0.161083 0.150134 0.192857 0.195163 0.135774 0.145215 0.153328 0.149770 0.139470 0.141033 0.144123 0.141099 0.169552 0.175982 0.168516 0.136808 0.165644 0.171160 0.172344 0.165147 0.136604 0.166776 0.161550 0.154736 0.256250 0.230682 1.00000 0.4147 0.1634 -2.7021 2.7386 -84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747 18.5826 -2.4981 -16.0844 -1.0620 9.3034 -4.6747 60.0039 -10.4120 -27.0311 -33.5697 0.3756 -33.5104 -2.2433 1.1035 -8.4222 14.2406 -4332.8200 -2161.5596 -1578.5755 -25.0914 59.6467 18.7630 2.0326 87.7472 -44.8296 -1142.5064 -1055.0857 -632.3099 -36.2784 42.2784 -3.9148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Wavefunction terbinafine CONF311 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.597498 RMSD=8.727e-09 Dipole=-0.6428676,0.2682543,0.821997 Quadrupole=0.9789479,-1.2315421,0.2525943,-0.3055085,15.0835869,0.5751822 PG=C01 [X(C21H26N1)] 0 0.7481167626 -2.721835011 1.3729693944 0 1.7141618117 -2.5573617353 0.2693256961 0 1.4414886013 -1.2741903568 -0.4819981556 0 1.89137769 -0.0050906597 0.025703548 0 1.5338749407 1.1958008131 -0.6796939001 0 -3.3842096644 0.4717974453 -1.6226417834 0 0.6123003661 1.1075459857 3.1989614424 0 0.7105792612 -1.3078456896 -1.648389776 0 2.6824897681 0.1191462482 1.1907403564 0 1.1310726748 -3.7854934657 2.3126808402 0 0.7728841105 1.1038400311 -1.8656956101 0 0.3746606262 -0.1252921032 -2.3435357602 0 1.9641420353 2.4577972171 -0.1769581989 0 -4.7670073544 0.7128105341 -0.945580201 0 -3.4170140344 -0.8452078659 -2.4289673672 0 -3.0447987649 1.6695280778 -2.5432936071 0 -0.2985723188 1.3161396239 2.2074987939 0 3.0734021507 1.3599060721 1.6590369238 0 2.7166299725 2.5430208322 0.9640640325 0 -2.4047118904 0.3858694187 -0.5506153498 0 -0.7581812801 0.2242062935 1.445268045 0 -1.6495021819 0.3268935785 0.4070694997 0 1.6937053175 -3.4050654972 -0.4298563121 0 2.7175471924 -2.5466362713 0.7007789942 0 0.9960032966 1.9240734997 3.7977195854 0 0.9389217091 0.1064550377 3.4529976639 0 0.3857525359 -2.2633661306 -2.0461103458 0 2.9758277659 -0.7655948859 1.7394954935 0 0.3401624492 -3.9165154527 3.0533379812 0 2.0412871645 -3.4910264512 2.8413677329 0 1.3179353473 -4.7534942452 1.8264713341 0 0.5178290852 2.0117244564 -2.4006179394 0 -0.1821378136 -0.192388722 -3.2706673341 0 1.695440511 3.3537249269 -0.7259247721 0 -5.0321978392 -0.1119736102 -0.2818720874 0 -5.523140166 0.7820934894 -1.7311675648 0 -4.7717763936 1.6427571267 -0.3746266885 0 -2.4528466715 -1.0407405658 -2.9014171614 0 -3.6681508754 -1.6930060618 -1.7884893996 0 -4.1738962653 -0.7705611621 -3.2128800387 0 -3.8125386174 1.7514565859 -3.3158511002 0 -3.0175489101 2.6051545478 -1.9816559618 0 -2.0792873239 1.5261607588 -3.0308540801 0 -0.6395048264 2.3161564846 1.9666149243 0 3.6956543538 1.4270781832 2.5442347817 0 3.0481988436 3.5054325799 1.3347795044 0 -0.3751231524 -0.769627049 1.6958332927 0 -0.151540622 -2.9614169343 0.9634387443 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.7481,-2.7218,1.373;1.7142,-2.5574,.2693;1.4415,-1.2742,-.482;1.8914,-.0051,.0257;1.5339,1.1958,-.6797;-3.3842,.4718,-1.6226;.6123,1.1075,3.199;.7106,-1.3078,-1.6484;2.6825,.1191,1.1907;1.1311,-3.7855,2.3127;.7729,1.1038,-1.8657;.3747,-.1253,-2.3435;1.9641,2.4578,-.177;-4.767,.7128,-.9456;-3.417,-.8452,-2.429;-3.0448,1.6695,-2.5433;-.2986,1.3161,2.2075;3.0734,1.3599,1.659;2.7166,2.543,.9641;-2.4047,.3859,-.5506;-.7582,.2242,1.4453;-1.6495,.3269,.4071;1.6937,-3.4051,-.4299;2.7175,-2.5466,.7008;.996,1.9241,3.7977;.9389,.1065,3.453;.3858,-2.2634,-2.0461;2.9758,-.7656,1.7395;.3402,-3.9165,3.0533;2.0413,-3.491,2.8414;1.3179,-4.7535,1.8265;.5178,2.0117,-2.4006;-.1821,-.1924,-3.2707;1.6954,3.3537,-.7259;-5.0322,-.112,-.2819;-5.5231,.7821,-1.7312;-4.7718,1.6428,-.3746;-2.4528,-1.0407,-2.9014;-3.6682,-1.693,-1.7885;-4.1739,-.7706,-3.2129;-3.8125,1.7515,-3.3159;-3.0175,2.6052,-1.9817;-2.0793,1.5262,-3.0309;-.6395,2.3162,1.9666;3.6957,1.4271,2.5442;3.0482,3.5054,1.3348;-.3751,-.7696,1.6958;-.1515,-2.9614,.9634; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum terbinafine CONF311 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 12 12 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 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 79 79 1794.9333316745 48 48 48 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 -0.0577839387 0.000000 1.475915 0.000000 2.453028 1.511743 0.000000 3.240813 2.569989 1.439019 0.000000 4.492072 3.875483 2.479612 1.437892 0.000000 6.020722 6.224848 5.257081 5.547638 5.059732 0.000000 4.244626 4.819586 4.462027 3.597717 3.987613 6.294770 0.000000 3.336073 2.499220 1.376892 2.427765 2.807923 4.464873 5.416695 0.000000 3.441828 2.991715 2.505898 1.413720 2.444796 6.696590 3.048864 3.739705 0.000000 1.470062 2.454302 3.770044 4.483277 5.824933 7.348406 4.999645 4.691016 4.348776 0.000000 5.012520 4.341511 2.831374 2.461330 1.412149 4.211886 5.067204 2.422258 3.736043 6.441484 0.000000 4.549057 3.812646 2.433806 2.815701 2.420214 3.873669 5.682925 1.412268 4.228112 5.970727 1.377563 0.000000 5.541623 5.041178 3.780734 2.472283 1.424959 5.885496 3.879109 4.232800 2.802840 6.772812 2.470654 3.727313 0.000000 6.898482 7.360406 6.535174 6.767043 6.324958 1.558406 6.802205 5.880557 7.772471 8.101750 5.629380 5.393834 6.996008 0.000000 5.943464 6.044934 5.251644 5.908488 5.633558 1.544584 7.191815 4.226152 7.157947 7.198166 4.655245 3.860359 6.703598 2.539752 0.000000 7.000528 6.958817 5.748147 5.811190 4.966052 1.548340 6.831083 4.875292 7.010601 8.412827 3.918398 3.867038 5.595570 2.536533 2.544703 0.000000 4.254085 4.776152 4.119589 3.361809 3.421729 4.990396 1.362424 4.771956 3.369469 5.299208 4.217108 4.821087 3.479784 5.502075 5.991070 5.498788 0.000000 4.706315 4.373079 3.766382 2.434785 2.804770 7.297870 2.914117 4.861985 1.382606 5.538504 4.216834 5.050704 2.409710 8.287025 7.981216 7.428851 3.416568 0.000000 5.635686 5.244188 4.276468 2.838033 2.432252 6.942713 3.388740 5.067379 2.434690 6.662046 3.722490 4.852312 1.369464 7.937332 7.785521 6.801368 3.484654 1.417757 0.000000 4.826835 5.128356 4.189721 4.352169 4.023073 1.454662 4.866468 3.711983 5.383594 6.172561 3.513123 3.346754 4.849679 2.417298 2.463435 2.455251 3.592829 5.986739 5.759835 0.000000 3.309580 3.902876 3.286046 3.014615 3.273069 4.045911 2.394567 3.751688 3.451672 4.516567 3.752386 3.969951 3.877060 4.693141 4.818998 4.819357 1.408742 4.002067 4.205089 2.592441 0.000000 3.997035 4.433073 3.592789 3.576798 3.474183 2.673936 3.676932 3.530902 4.407205 5.317394 3.411314 3.444929 4.235595 3.420151 3.541331 3.529046 2.458692 4.994033 4.927938 1.221057 1.372171 0.000000 2.147352 1.099034 2.146383 3.436050 4.610416 6.499079 5.890791 2.617192 4.003011 2.825383 4.820765 4.019821 5.874543 7.678781 6.055474 7.257516 5.763210 5.382564 6.194281 5.584156 4.764394 5.079862 0.000000 2.088346 1.092268 2.155552 2.756399 4.160844 7.193098 4.901635 3.328831 2.710662 2.578739 4.867698 4.540912 5.136380 8.327848 7.093871 7.842492 5.127204 4.038064 5.096462 6.033499 4.506941 5.235891 1.750283 0.000000 5.246459 5.748789 5.361281 4.330297 4.568032 7.118686 1.082800 6.339312 3.591426 5.901079 5.726852 6.503921 4.125557 7.561636 8.118822 7.523385 2.138764 3.034441 3.372426 5.730528 3.391274 4.587613 6.838049 5.704560 0.000000 3.515985 4.222876 4.200351 3.558927 4.315065 6.677204 1.083235 5.298730 2.856221 4.060112 5.413949 5.828542 4.444825 7.229992 7.380877 7.366732 2.132134 3.057031 3.910485 5.223684 2.631540 4.003275 5.289332 4.216291 1.850899 0.000000 3.468661 2.685582 2.130609 3.414547 3.892443 4.676864 6.239002 1.084764 4.629100 4.676691 3.394186 2.158691 5.317370 6.051424 4.076615 5.242474 5.601281 5.837780 6.131517 4.128153 4.436927 4.107286 2.372023 3.614265 7.215082 6.013505 0.000000 2.987292 2.638869 2.747344 2.165983 3.432022 7.299670 3.350367 4.111344 1.081641 3.584892 4.620081 4.883360 3.884142 8.327473 7.632224 7.779463 3.908240 2.129260 3.408140 5.959923 3.874158 4.935845 3.649210 2.077919 3.923048 2.800990 4.825207 0.000000 2.101744 3.389085 4.549000 5.183829 6.441759 7.415728 5.033533 5.389676 5.024175 1.091457 7.041882 6.595514 7.328300 7.969014 7.321542 8.601403 5.338924 6.103712 7.192932 6.247666 4.575787 5.382195 3.771777 3.614286 5.924248 4.086873 5.360910 4.312912 0.000000 2.102413 2.755747 4.039664 4.483546 5.884020 8.066435 4.828742 5.166719 4.021077 1.093028 6.699111 6.402268 6.671188 8.852463 8.035536 9.027412 5.383826 5.098501 6.355319 6.804614 4.856858 5.841596 3.290761 2.435430 5.597369 3.811978 5.304280 3.084715 1.766295 0.000000 2.158239 2.721157 4.177302 5.110669 6.459226 7.830084 6.060812 4.931129 5.099881 1.099246 6.945325 6.300713 7.512259 8.636625 7.470154 8.909742 6.292753 6.362654 7.479253 6.776555 5.406762 6.052332 2.655274 2.845403 6.969890 5.138905 4.697509 4.319666 1.778138 1.774000 0.000000 6.058018 5.425529 3.915544 3.441107 2.158625 4.266442 5.672896 3.409186 4.600594 7.496598 1.084181 2.142567 2.689882 5.633277 4.862701 3.581867 4.731288 4.841138 4.054391 3.821931 4.428799 3.926715 5.882873 5.935998 6.217373 6.170266 4.291797 5.558399 8.057371 7.751104 8.017271 0.000000 5.369063 4.660536 3.403400 3.898796 3.403662 3.662021 6.646582 2.161706 5.311055 6.768212 2.136872 1.083559 4.604459 5.219813 3.405739 3.491509 5.683267 6.108203 5.815348 3.559902 4.769216 3.993565 4.680843 5.451884 7.471916 6.823031 2.472041 5.950046 7.357646 7.292572 7.002480 2.470841 0.000000 6.497323 5.994316 4.641292 3.447460 2.164458 5.908676 4.650080 4.852951 3.887206 7.779465 2.685548 4.057670 1.084551 6.984691 6.831441 5.348758 4.090576 3.400314 2.134510 5.064598 4.530808 4.651239 6.765272 6.155847 4.795464 5.346071 5.916915 4.968550 8.305179 7.726306 8.507893 2.447924 4.751414 0.000000 6.554534 7.197021 6.580229 6.931228 6.706851 2.203251 6.742684 6.023037 7.857379 7.629702 6.138866 5.786601 7.454093 1.091377 2.785044 3.498218 5.535674 8.463705 8.285269 2.687704 4.622039 3.479925 7.490269 8.182404 7.558291 7.046363 6.090584 8.285024 7.379730 8.438413 8.143280 6.308881 5.697582 7.580855 0.000000 7.825717 8.217814 7.368499 7.660374 7.146902 2.164044 7.877545 6.575253 8.735526 9.027409 6.305675 5.998533 7.828342 1.092559 2.751509 2.754862 6.564633 9.258936 8.846409 3.357870 5.753765 4.447959 8.444440 9.214322 8.623917 8.312058 6.655000 9.309849 8.907679 9.817749 9.492094 6.201086 5.643224 7.728629 1.772241 0.000000 7.250723 7.753907 6.864749 6.875557 6.328829 2.203186 6.484232 6.354900 7.767744 8.457609 5.766886 5.786918 6.787928 1.091243 3.499381 2.772415 5.175288 8.109415 7.660209 2.685839 4.629606 3.477232 8.202805 8.648554 7.124247 7.044360 6.682197 8.384214 8.293876 9.116808 9.101728 5.676328 5.728839 6.698934 1.776373 1.773554 0.000000 5.598449 5.451395 4.590636 5.339746 5.082531 2.188715 7.157156 3.413017 6.668041 6.896736 4.009649 3.023917 6.258772 3.500797 1.091357 2.797180 6.024683 7.556472 7.383006 2.750237 4.833803 3.669042 5.375178 6.478928 8.097106 7.293747 3.206869 7.147327 7.178446 7.692901 7.096215 4.288736 2.451972 6.422802 3.791791 3.757514 4.354683 0.000000 5.527814 5.826749 5.290628 6.086765 6.052744 2.189635 7.144230 4.397869 7.245022 6.650613 5.248914 4.371513 7.179758 2.775957 1.091807 3.502133 6.031330 8.164205 8.141615 2.729530 4.754031 3.602140 5.790210 6.906684 8.126705 7.206689 4.101928 7.579526 6.667373 7.567439 6.877179 5.623358 4.074431 7.440877 2.574914 3.093605 3.787389 1.772293 0.000000 7.004548 7.070194 6.264496 6.918231 6.546928 2.167007 8.218678 5.156976 8.197163 8.231910 5.458839 4.675628 7.570643 2.773594 1.092228 2.770784 6.982332 8.988760 8.712407 3.399264 5.861315 4.547638 7.008180 8.121771 9.117973 8.446537 4.937633 8.697391 8.339019 9.093039 8.450978 5.514814 4.033827 7.592351 3.124296 2.535087 3.773228 1.769751 1.770755 0.000000 7.924327 7.871710 6.692538 6.840037 5.986837 2.165168 7.901684 5.709497 8.072125 9.315443 4.852676 4.690439 6.612231 2.758257 2.772304 1.092237 6.560858 8.504058 7.846929 3.390182 5.859168 4.535223 8.076968 8.789138 8.588059 8.432065 5.946149 8.830289 9.483533 9.983098 9.750878 4.433675 4.118299 6.293871 3.763638 2.525281 3.095602 3.133190 3.770677 2.549854 0.000000 7.335569 7.355785 6.097648 5.911043 4.939316 2.194207 6.500572 5.414940 6.981030 8.746015 4.078575 4.369597 5.300556 2.777593 3.502094 1.091593 5.157849 7.204511 6.446855 2.710844 4.745257 3.573239 7.792737 8.162581 7.069205 7.171654 5.940464 7.818535 8.897054 9.274524 9.351362 3.609236 4.186568 4.934520 3.785612 3.108743 2.566333 3.802289 4.351411 3.774720 1.772254 0.000000 6.740426 6.477391 5.170541 5.239605 4.323428 2.190335 6.799300 4.210244 6.517367 8.189838 3.109796 3.036703 5.036069 3.497677 2.788399 1.091092 5.536731 6.969428 6.324097 2.749136 4.845212 3.666371 6.731839 7.315899 7.499678 7.291466 4.626733 7.318645 8.514332 8.754101 8.635323 2.716244 2.571011 4.785526 4.354316 3.755389 3.783997 2.597168 3.798815 3.113752 1.770915 1.773522 0.000000 5.259208 5.672012 4.818385 3.944704 3.603016 4.880351 2.132237 5.293806 4.057645 6.362770 4.260418 5.056343 3.375492 5.299800 6.085222 5.151975 1.083648 3.846388 3.510017 3.630208 2.159199 2.722029 6.627166 6.043086 2.486274 3.095730 6.174556 4.755986 6.402102 6.455634 7.336973 4.528225 5.825042 3.711912 5.499751 6.314811 4.796931 6.185039 6.272710 6.989057 6.188011 4.618166 5.260396 0.000000 5.222387 4.997728 4.640711 3.413140 3.888508 8.270423 3.168255 5.828257 2.137554 5.813914 5.300430 6.109759 3.386061 9.181810 8.971403 8.448398 4.009931 1.084106 2.168123 6.919298 4.742497 5.860766 6.016862 4.488366 3.017672 3.188961 6.756190 2.444089 6.330285 5.197401 6.660946 5.906941 7.174471 4.290311 9.302202 10.182399 8.958998 8.576090 9.095771 9.995190 9.529889 8.181604 8.027539 4.462926 0.000000 6.638576 6.298597 5.359757 3.921185 3.418432 7.702283 3.893409 6.126289 3.409021 7.601925 4.603015 5.818932 2.134964 8.606755 8.654065 7.452155 4.093351 2.170037 1.083330 6.559011 5.026647 5.747360 7.259723 6.094163 3.574672 4.526472 7.197088 4.290770 8.085309 7.227317 8.452541 4.752592 6.731946 2.469711 8.999556 9.501813 8.218494 8.299069 9.049195 9.545889 8.471984 6.971552 7.019073 3.925908 2.490289 0.000000 2.275308 3.097746 2.880558 2.917340 3.626336 4.648442 2.599650 3.557001 3.223978 3.427036 4.184769 4.158587 4.404064 5.335104 5.125699 5.571969 2.148973 4.053220 4.589996 3.240514 1.094176 2.118328 3.967889 3.703040 3.681567 2.362596 4.100284 3.351238 3.501051 3.815403 4.330671 5.031321 5.003656 5.210967 5.102173 6.376069 5.425584 5.052242 4.882332 6.206943 6.579412 5.647609 5.524164 3.108903 4.702821 5.488682 0.000000 1.017103 2.031231 2.733818 3.713856 4.777339 5.378190 4.705048 3.209236 4.192048 2.035842 5.038341 4.388231 5.928280 6.200551 5.162371 6.489512 4.457218 5.436722 6.206870 4.309694 3.278470 3.656012 2.354364 2.910790 5.763508 4.098640 3.135816 3.899273 2.349822 2.935234 2.472999 6.041280 5.059260 6.793107 5.787136 7.080173 6.658485 4.891024 4.642039 6.198454 7.343460 6.919126 6.309432 5.394187 6.046380 7.224705 2.321709 0.000000 C21H26N(1+) 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 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.7116,-2.6584,-.3334;-1.9507,-2.212,1.0529;-1.1709,-.9494,1.3412;-1.6487,.3359,.9049;-.8307,1.4974,1.1269;3.7415,-.1064,-.3307;-2.0324,.8982,-2.6279;.0406,-1.0283,1.9907;-2.8991,.5153,.27;-2.653,-3.7007,-.7676;.4089,1.3572,1.7887;.8327,.1187,2.2176;-1.2902,2.7723,.6865;4.6046,-.2034,-1.6246;4.0103,-1.3302,.5725;4.0756,1.2087,.415;-.7256,1.0053,-2.2577;-3.3103,1.7645,-.1563;-2.5005,2.9079,.0602;2.3511,-.0869,-.7578;-.0871,-.0874,-1.6388;1.2132,-.0759,-1.2007;-1.6865,-2.9843,1.7889;-3.0229,-2.0389,1.1693;-2.5586,1.7208,-3.0958;-2.5687,-.0359,-2.5129;.3965,-1.992,2.3393;-3.5421,-.337,.0962;-2.3739,-4.0488,-1.7637;-3.6588,-3.2774,-.829;-2.6892,-4.5674,-.0923;1.0152,2.2385,1.9653;1.77,.0214,2.7527;-.6666,3.6403,.8706;4.3861,-1.1178,-2.1789;5.6569,-.2191,-1.3314;4.4378,.6551,-2.2773;3.4051,-1.2894,1.4798;3.7887,-2.2624,.049;5.0631,-1.3411,.863;5.1329,1.2019,.6893;3.887,2.0799,-.2151;3.4837,1.302,1.3268;-.184,1.9344,-2.3906;-4.2819,1.8785,-.6236;-2.8474,3.8819,-.2631;-.6687,-1.0029,-1.4947;-.7684,-3.0362,-.3784; 0.3725951 0.2175484 0.1925643 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= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.80D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597497989505 -870.597497989593 -0.000000000088 -870.597497990 2 8.665040535100e+02 -5.588141120753e+03 2.056164021518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 1.5747 787.34 0.0124 0.000 77 80 -0.13130 78 80 0.29959 79 80 0.62713 -870.539627717 2 Singlet-A 1.6588 747.44 0.0076 0.000 77 80 0.13436 78 80 0.63551 79 80 -0.27750 3 Singlet-A 2.5994 476.98 0.1131 0.000 74 80 0.10499 75 80 -0.27300 77 80 0.61702 79 80 0.16151 4 Singlet-A 2.8633 433.01 0.0560 0.000 74 80 -0.24256 75 80 0.57368 76 80 0.13215 77 80 0.28875 5 Singlet-A 3.1347 395.52 0.0331 0.000 74 80 -0.32330 75 80 -0.25684 76 80 0.56393 6 Singlet-A 3.6609 338.67 0.1871 0.000 70 80 0.10247 74 80 0.55331 75 80 0.15228 76 80 0.35564 79 82 -0.10339 7 Singlet-A 4.0873 303.34 0.0068 0.000 78 81 0.60189 79 81 0.35435 8 Singlet-A 4.2244 293.49 0.0505 0.000 77 81 -0.10123 77 82 -0.11742 78 81 -0.36190 79 81 0.56308 9 Singlet-A 4.2616 290.94 0.0003 0.000 73 80 0.70140 10 Singlet-A 4.4923 275.99 0.0066 0.000 77 81 0.46085 79 81 0.15618 79 82 0.49660 PT37742.800S Wed Nov 6 14:01:28 2024 -14.42202 -10.37447 -10.34957 -10.34509 -10.33757 -10.33281 -10.31975 -10.31480 -10.31457 -10.31379 -10.31167 -10.30844 -10.30533 -10.30329 -10.30120 -10.30086 -10.29801 -10.29772 -10.29247 -10.28301 -10.28181 -10.27940 -1.02633 -1.00247 -0.98209 -0.96391 -0.95144 -0.91001 -0.90583 -0.87026 -0.85912 -0.84047 -0.81017 -0.80889 -0.80837 -0.75737 -0.74801 -0.74275 -0.74024 -0.71926 -0.70247 -0.66909 -0.64548 -0.63592 -0.62285 -0.60796 -0.60288 -0.59991 -0.57634 -0.57017 -0.56644 -0.56530 -0.56328 -0.56261 -0.54759 -0.54395 -0.53365 -0.52825 -0.52683 -0.51478 -0.51410 -0.51069 -0.49901 -0.48998 -0.48829 -0.48780 -0.48509 -0.47955 -0.46861 -0.46751 -0.46382 -0.45971 -0.45118 -0.41735 -0.41241 -0.40280 -0.37859 -0.35376 -0.34759 -0.26727 -0.17570 -0.14921 -0.12944 -0.11369 -0.10662 -0.10256 -0.09727 -0.09423 -0.08400 -0.07733 -0.07341 -0.07163 -0.06655 -0.06005 -0.05555 -0.05104 -0.04872 -0.04734 -0.04535 -0.04366 -0.03870 -0.03654 -0.03304 -0.03098 -0.03074 -0.02167 -0.02065 -0.01766 -0.01452 -0.01204 -0.00967 -0.00465 -0.00018 0.00093 0.00403 0.01092 0.01321 0.01574 0.01860 0.02432 0.02508 0.02756 0.03183 0.03417 0.03736 0.03826 0.04277 0.04639 0.04918 0.05022 0.05280 0.05919 0.06239 0.06463 0.06765 0.07087 0.07167 0.07353 0.07608 0.08196 0.08441 0.08748 0.08814 0.09118 0.09316 0.09505 0.09705 0.09929 0.10242 0.10402 0.10980 0.11088 0.11481 0.11631 0.11838 0.11967 0.12217 0.12510 0.12660 0.12829 0.12852 0.13321 0.13565 0.13785 0.14115 0.14187 0.14584 0.14625 0.15008 0.15090 0.15397 0.15642 0.15720 0.16031 0.16161 0.16573 0.16697 0.17032 0.17044 0.17228 0.17677 0.18210 0.18325 0.18434 0.18556 0.18937 0.19207 0.19453 0.19518 0.19968 0.20451 0.20734 0.20896 0.21106 0.21416 0.22173 0.22601 0.23043 0.23348 0.23621 0.24218 0.24578 0.25258 0.25693 0.25881 0.26507 0.27502 0.27950 0.28792 0.28948 0.30348 0.30919 0.32776 0.34246 0.34495 0.35678 0.36252 0.37177 0.37451 0.37893 0.38463 0.39195 0.39639 0.40346 0.41037 0.41795 0.42408 0.42672 0.42800 0.43289 0.43930 0.44154 0.44571 0.45923 0.46465 0.46588 0.46933 0.47077 0.47574 0.48588 0.49669 0.50132 0.50308 0.50879 0.51189 0.51506 0.52185 0.52749 0.53463 0.53618 0.54338 0.54506 0.55131 0.55749 0.56206 0.56509 0.56630 0.57462 0.57880 0.58279 0.58600 0.58844 0.59148 0.59408 0.59687 0.59702 0.60292 0.60582 0.60803 0.61111 0.61512 0.62058 0.62618 0.62743 0.63027 0.63408 0.63975 0.64255 0.64466 0.64963 0.65432 0.66289 0.66627 0.66816 0.67346 0.68015 0.68203 0.68585 0.68938 0.70003 0.70597 0.71332 0.72239 0.72791 0.73668 0.73917 0.74326 0.74953 0.75371 0.76409 0.77231 0.77929 0.78733 0.79194 0.79487 0.80445 0.81772 0.82909 0.83561 0.84060 0.84699 0.86501 0.87538 0.87864 0.89030 0.89832 0.90759 0.91468 0.91946 0.92679 0.93151 0.93585 0.94452 0.95037 0.95812 0.96746 0.97617 0.98225 0.99233 0.99807 1.00517 1.01924 1.02985 1.03309 1.03529 1.04427 1.05667 1.06493 1.07380 1.08514 1.10350 1.12186 1.12269 1.13614 1.14538 1.14744 1.17087 1.18382 1.20219 1.22649 1.23880 1.24695 1.26473 1.28296 1.29577 1.31416 1.32384 1.33067 1.33978 1.34312 1.34749 1.35179 1.35631 1.36678 1.36863 1.37792 1.38291 1.38573 1.39250 1.40010 1.40901 1.41427 1.41896 1.43113 1.43955 1.44740 1.45299 1.45708 1.46355 1.47325 1.48022 1.48181 1.48275 1.49171 1.49805 1.50329 1.50841 1.50951 1.51589 1.52067 1.52712 1.53500 1.53984 1.54894 1.55408 1.55760 1.56373 1.57150 1.58295 1.59152 1.59401 1.60198 1.61804 1.62075 1.63368 1.63566 1.63999 1.64547 1.65136 1.65630 1.66130 1.66919 1.67428 1.68375 1.68736 1.69297 1.70408 1.70849 1.72305 1.72566 1.73907 1.74587 1.74930 1.76476 1.77108 1.78858 1.79342 1.80219 1.80873 1.81251 1.82219 1.82574 1.83971 1.84394 1.85361 1.85785 1.85970 1.87274 1.87832 1.88121 1.89138 1.89513 1.90728 1.91819 1.92462 1.94536 1.95148 1.98127 1.98706 1.99430 1.99781 2.00914 2.01114 2.01974 2.02948 2.04072 2.05481 2.06178 2.07135 2.08005 2.09028 2.09068 2.09557 2.10881 2.12265 2.12923 2.13544 2.15887 2.18196 2.18645 2.20861 2.22798 2.25871 2.26638 2.27976 2.28297 2.31110 2.31657 2.32501 2.32932 2.33644 2.34143 2.35475 2.37058 2.37730 2.38209 2.39650 2.40638 2.40881 2.41860 2.42256 2.42519 2.43650 2.43857 2.44059 2.44666 2.45241 2.47867 2.48509 2.49300 2.50502 2.51158 2.51767 2.52016 2.52716 2.54142 2.54438 2.57274 2.57539 2.59310 2.59978 2.60352 2.61004 2.61778 2.63247 2.63467 2.64513 2.64828 2.65448 2.65683 2.66299 2.67386 2.68123 2.68449 2.68886 2.70539 2.71190 2.72100 2.72556 2.73480 2.74733 2.75739 2.76493 2.76709 2.78358 2.78738 2.79277 2.80294 2.80592 2.81734 2.82832 2.83688 2.83867 2.85174 2.87156 2.87963 2.89059 2.90306 2.90933 2.91458 2.92501 2.93070 2.94116 2.97126 2.98583 2.99457 3.01586 3.02180 3.05747 3.07951 3.08760 3.09665 3.09885 3.11058 3.13377 3.16587 3.17901 3.21773 3.25709 3.29615 3.30451 3.32951 3.37622 3.39834 3.40675 3.42469 3.46639 3.48845 3.49999 3.50643 3.52721 3.55281 3.59660 3.61868 3.65721 3.67547 3.68203 3.68602 3.70687 3.71335 3.71661 3.71809 3.72434 3.74833 3.76964 3.87431 3.92044 3.92767 3.95335 4.01163 4.09661 4.11527 4.15870 4.17090 4.18658 4.24002 4.26720 4.31390 4.65740 4.70588 4.71743 4.75647 23.39421 23.49631 23.66953 23.71397 23.74703 23.77647 23.82381 23.83301 23.84439 23.85383 23.85477 23.86230 23.88567 23.90398 23.91972 23.99768 24.00615 24.01635 24.06452 24.07376 24.99463 35.46421 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 46 47 48 N C C 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 H H H H H H H H H -0.266106 -0.605458 0.534171 0.390920 0.173052 0.312480 -0.243632 -0.294751 -0.600356 -0.307170 -0.124356 0.004285 0.028714 -0.500838 -0.556597 -0.495588 -0.337063 -0.413215 -0.347378 0.307555 -0.105168 0.165700 0.161083 0.150134 0.192857 0.195163 0.135774 0.145215 0.153328 0.149770 0.139470 0.141033 0.144123 0.141099 0.169552 0.175982 0.168516 0.136808 0.165644 0.171160 0.172344 0.165147 0.136604 0.166776 0.161550 0.154736 0.256250 0.230682 1.00000 0.4147 0.1634 -2.7021 2.7386 -84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747 18.5826 -2.4981 -16.0844 -1.0620 9.3034 -4.6747 60.0039 -10.4120 -27.0311 -33.5697 0.3756 -33.5104 -2.2433 1.1035 -8.4222 14.2406 -4332.8200 -2161.5596 -1578.5755 -25.0914 59.6467 18.7630 2.0326 87.7472 -44.8296 -1142.5064 -1055.0857 -632.3099 -36.2784 42.2784 -3.9148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Electronic spectrum terbinafineCONF311 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.597498 RMSD=8.721e-09 PG=C01 [X(C21H26N1)] 0 0.7481167626 -2.721835011 1.3729693944 0 1.7141618117 -2.5573617353 0.2693256961 0 1.4414886013 -1.2741903568 -0.4819981556 0 1.89137769 -0.0050906597 0.025703548 0 1.5338749407 1.1958008131 -0.6796939001 0 -3.3842096644 0.4717974453 -1.6226417834 0 0.6123003661 1.1075459857 3.1989614424 0 0.7105792612 -1.3078456896 -1.648389776 0 2.6824897681 0.1191462482 1.1907403564 0 1.1310726748 -3.7854934657 2.3126808402 0 0.7728841105 1.1038400311 -1.8656956101 0 0.3746606262 -0.1252921032 -2.3435357602 0 1.9641420353 2.4577972171 -0.1769581989 0 -4.7670073544 0.7128105341 -0.945580201 0 -3.4170140344 -0.8452078659 -2.4289673672 0 -3.0447987649 1.6695280778 -2.5432936071 0 -0.2985723188 1.3161396239 2.2074987939 0 3.0734021507 1.3599060721 1.6590369238 0 2.7166299725 2.5430208322 0.9640640325 0 -2.4047118904 0.3858694187 -0.5506153498 0 -0.7581812801 0.2242062935 1.445268045 0 -1.6495021819 0.3268935785 0.4070694997 0 1.6937053175 -3.4050654972 -0.4298563121 0 2.7175471924 -2.5466362713 0.7007789942 0 0.9960032966 1.9240734997 3.7977195854 0 0.9389217091 0.1064550377 3.4529976639 0 0.3857525359 -2.2633661306 -2.0461103458 0 2.9758277659 -0.7655948859 1.7394954935 0 0.3401624492 -3.9165154527 3.0533379812 0 2.0412871645 -3.4910264512 2.8413677329 0 1.3179353473 -4.7534942452 1.8264713341 0 0.5178290852 2.0117244564 -2.4006179394 0 -0.1821378136 -0.192388722 -3.2706673341 0 1.695440511 3.3537249269 -0.7259247721 0 -5.0321978392 -0.1119736102 -0.2818720874 0 -5.523140166 0.7820934894 -1.7311675648 0 -4.7717763936 1.6427571267 -0.3746266885 0 -2.4528466715 -1.0407405658 -2.9014171614 0 -3.6681508754 -1.6930060618 -1.7884893996 0 -4.1738962653 -0.7705611621 -3.2128800387 0 -3.8125386174 1.7514565859 -3.3158511002 0 -3.0175489101 2.6051545478 -1.9816559618 0 -2.0792873239 1.5261607588 -3.0308540801 0 -0.6395048264 2.3161564846 1.9666149243 0 3.6956543538 1.4270781832 2.5442347817 0 3.0481988436 3.5054325799 1.3347795044 0 -0.3751231524 -0.769627049 1.6958332927 0 -0.151540622 -2.9614169343 0.9634387443 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.7481,-2.7218,1.373;1.7142,-2.5574,.2693;1.4415,-1.2742,-.482;1.8914,-.0051,.0257;1.5339,1.1958,-.6797;-3.3842,.4718,-1.6226;.6123,1.1075,3.199;.7106,-1.3078,-1.6484;2.6825,.1191,1.1907;1.1311,-3.7855,2.3127;.7729,1.1038,-1.8657;.3747,-.1253,-2.3435;1.9641,2.4578,-.177;-4.767,.7128,-.9456;-3.417,-.8452,-2.429;-3.0448,1.6695,-2.5433;-.2986,1.3161,2.2075;3.0734,1.3599,1.659;2.7166,2.543,.9641;-2.4047,.3859,-.5506;-.7582,.2242,1.4453;-1.6495,.3269,.4071;1.6937,-3.4051,-.4299;2.7175,-2.5466,.7008;.996,1.9241,3.7977;.9389,.1065,3.453;.3858,-2.2634,-2.0461;2.9758,-.7656,1.7395;.3402,-3.9165,3.0533;2.0413,-3.491,2.8414;1.3179,-4.7535,1.8265;.5178,2.0117,-2.4006;-.1821,-.1924,-3.2707;1.6954,3.3537,-.7259;-5.0322,-.112,-.2819;-5.5231,.7821,-1.7312;-4.7718,1.6428,-.3746;-2.4528,-1.0407,-2.9014;-3.6682,-1.693,-1.7885;-4.1739,-.7706,-3.2129;-3.8125,1.7515,-3.3159;-3.0175,2.6052,-1.9817;-2.0793,1.5262,-3.0309;-.6395,2.3162,1.9666;3.6957,1.4271,2.5442;3.0482,3.5054,1.3348;-.3751,-.7696,1.6958;-.1515,-2.9614,.9634; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbinafine CONF311 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 12 12 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 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 79 79 1794.9333316745 48 48 48 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 -0.0577839387 0.000000 1.475915 0.000000 2.453028 1.511743 0.000000 3.240813 2.569989 1.439019 0.000000 4.492072 3.875483 2.479612 1.437892 0.000000 6.020722 6.224848 5.257081 5.547638 5.059732 0.000000 4.244626 4.819586 4.462027 3.597717 3.987613 6.294770 0.000000 3.336073 2.499220 1.376892 2.427765 2.807923 4.464873 5.416695 0.000000 3.441828 2.991715 2.505898 1.413720 2.444796 6.696590 3.048864 3.739705 0.000000 1.470062 2.454302 3.770044 4.483277 5.824933 7.348406 4.999645 4.691016 4.348776 0.000000 5.012520 4.341511 2.831374 2.461330 1.412149 4.211886 5.067204 2.422258 3.736043 6.441484 0.000000 4.549057 3.812646 2.433806 2.815701 2.420214 3.873669 5.682925 1.412268 4.228112 5.970727 1.377563 0.000000 5.541623 5.041178 3.780734 2.472283 1.424959 5.885496 3.879109 4.232800 2.802840 6.772812 2.470654 3.727313 0.000000 6.898482 7.360406 6.535174 6.767043 6.324958 1.558406 6.802205 5.880557 7.772471 8.101750 5.629380 5.393834 6.996008 0.000000 5.943464 6.044934 5.251644 5.908488 5.633558 1.544584 7.191815 4.226152 7.157947 7.198166 4.655245 3.860359 6.703598 2.539752 0.000000 7.000528 6.958817 5.748147 5.811190 4.966052 1.548340 6.831083 4.875292 7.010601 8.412827 3.918398 3.867038 5.595570 2.536533 2.544703 0.000000 4.254085 4.776152 4.119589 3.361809 3.421729 4.990396 1.362424 4.771956 3.369469 5.299208 4.217108 4.821087 3.479784 5.502075 5.991070 5.498788 0.000000 4.706315 4.373079 3.766382 2.434785 2.804770 7.297870 2.914117 4.861985 1.382606 5.538504 4.216834 5.050704 2.409710 8.287025 7.981216 7.428851 3.416568 0.000000 5.635686 5.244188 4.276468 2.838033 2.432252 6.942713 3.388740 5.067379 2.434690 6.662046 3.722490 4.852312 1.369464 7.937332 7.785521 6.801368 3.484654 1.417757 0.000000 4.826835 5.128356 4.189721 4.352169 4.023073 1.454662 4.866468 3.711983 5.383594 6.172561 3.513123 3.346754 4.849679 2.417298 2.463435 2.455251 3.592829 5.986739 5.759835 0.000000 3.309580 3.902876 3.286046 3.014615 3.273069 4.045911 2.394567 3.751688 3.451672 4.516567 3.752386 3.969951 3.877060 4.693141 4.818998 4.819357 1.408742 4.002067 4.205089 2.592441 0.000000 3.997035 4.433073 3.592789 3.576798 3.474183 2.673936 3.676932 3.530902 4.407205 5.317394 3.411314 3.444929 4.235595 3.420151 3.541331 3.529046 2.458692 4.994033 4.927938 1.221057 1.372171 0.000000 2.147352 1.099034 2.146383 3.436050 4.610416 6.499079 5.890791 2.617192 4.003011 2.825383 4.820765 4.019821 5.874543 7.678781 6.055474 7.257516 5.763210 5.382564 6.194281 5.584156 4.764394 5.079862 0.000000 2.088346 1.092268 2.155552 2.756399 4.160844 7.193098 4.901635 3.328831 2.710662 2.578739 4.867698 4.540912 5.136380 8.327848 7.093871 7.842492 5.127204 4.038064 5.096462 6.033499 4.506941 5.235891 1.750283 0.000000 5.246459 5.748789 5.361281 4.330297 4.568032 7.118686 1.082800 6.339312 3.591426 5.901079 5.726852 6.503921 4.125557 7.561636 8.118822 7.523385 2.138764 3.034441 3.372426 5.730528 3.391274 4.587613 6.838049 5.704560 0.000000 3.515985 4.222876 4.200351 3.558927 4.315065 6.677204 1.083235 5.298730 2.856221 4.060112 5.413949 5.828542 4.444825 7.229992 7.380877 7.366732 2.132134 3.057031 3.910485 5.223684 2.631540 4.003275 5.289332 4.216291 1.850899 0.000000 3.468661 2.685582 2.130609 3.414547 3.892443 4.676864 6.239002 1.084764 4.629100 4.676691 3.394186 2.158691 5.317370 6.051424 4.076615 5.242474 5.601281 5.837780 6.131517 4.128153 4.436927 4.107286 2.372023 3.614265 7.215082 6.013505 0.000000 2.987292 2.638869 2.747344 2.165983 3.432022 7.299670 3.350367 4.111344 1.081641 3.584892 4.620081 4.883360 3.884142 8.327473 7.632224 7.779463 3.908240 2.129260 3.408140 5.959923 3.874158 4.935845 3.649210 2.077919 3.923048 2.800990 4.825207 0.000000 2.101744 3.389085 4.549000 5.183829 6.441759 7.415728 5.033533 5.389676 5.024175 1.091457 7.041882 6.595514 7.328300 7.969014 7.321542 8.601403 5.338924 6.103712 7.192932 6.247666 4.575787 5.382195 3.771777 3.614286 5.924248 4.086873 5.360910 4.312912 0.000000 2.102413 2.755747 4.039664 4.483546 5.884020 8.066435 4.828742 5.166719 4.021077 1.093028 6.699111 6.402268 6.671188 8.852463 8.035536 9.027412 5.383826 5.098501 6.355319 6.804614 4.856858 5.841596 3.290761 2.435430 5.597369 3.811978 5.304280 3.084715 1.766295 0.000000 2.158239 2.721157 4.177302 5.110669 6.459226 7.830084 6.060812 4.931129 5.099881 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AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.7116,-2.6584,-.3334;-1.9507,-2.212,1.0529;-1.1709,-.9494,1.3412;-1.6487,.3359,.9049;-.8307,1.4974,1.1269;3.7415,-.1064,-.3307;-2.0324,.8982,-2.6279;.0406,-1.0283,1.9907;-2.8991,.5153,.27;-2.653,-3.7007,-.7676;.4089,1.3572,1.7887;.8327,.1187,2.2176;-1.2902,2.7723,.6865;4.6046,-.2034,-1.6246;4.0103,-1.3302,.5725;4.0756,1.2087,.415;-.7256,1.0053,-2.2577;-3.3103,1.7645,-.1563;-2.5005,2.9079,.0602;2.3511,-.0869,-.7578;-.0871,-.0874,-1.6388;1.2132,-.0759,-1.2007;-1.6865,-2.9843,1.7889;-3.0229,-2.0389,1.1693;-2.5586,1.7208,-3.0958;-2.5687,-.0359,-2.5129;.3965,-1.992,2.3393;-3.5421,-.337,.0962;-2.3739,-4.0488,-1.7637;-3.6588,-3.2774,-.829;-2.6892,-4.5674,-.0923;1.0152,2.2385,1.9653;1.77,.0214,2.7527;-.6666,3.6403,.8706;4.3861,-1.1178,-2.1789;5.6569,-.2191,-1.3314;4.4378,.6551,-2.2773;3.4051,-1.2894,1.4798;3.7887,-2.2624,.049;5.0631,-1.3411,.863;5.1329,1.2019,.6893;3.887,2.0799,-.2151;3.4837,1.302,1.3268;-.184,1.9344,-2.3906;-4.2819,1.8785,-.6236;-2.8474,3.8819,-.2631;-.6687,-1.0029,-1.4947;-.7684,-3.0362,-.3784; 0.3725951 0.2175484 0.1925643 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= 1092 RedAO= T EigKep= 1.12D-06 NBF= 1092 NBsUse= 1084 1.00D-06 EigRej= 9.46D-07 NBFU= 1084 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= 1217 1217 1217 1217 1217 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.604724400513 -870.630276759553 -0.025552359039 -870.656203802569 -0.025927043017 -870.656306939385 -0.000103136816 -870.656327789808 -0.000020850423 -870.656336986308 -0.000009196500 -870.656337582285 -0.000000595977 -870.656337659408 -0.000000077123 -870.656337667487 -0.000000008079 -870.656337668803 -0.000000001316 -870.656337668827 -0.000000000024 -870.656337668793 0.000000000034 -870.656337669 12 8.662644294523e+02 -5.588185369702e+03 2.056389054845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.79777 0.80841 0.81249 0.81478 0.82065 0.82990 0.83096 0.84280 0.84322 0.84812 0.85588 0.86187 0.86727 0.86891 0.87345 0.87722 0.88216 0.89293 0.89528 0.89864 0.90372 0.91527 0.92026 0.92456 0.93089 0.93520 0.93906 0.94423 0.94955 0.96162 0.96271 0.96820 0.97189 0.97904 0.98208 0.98498 0.98889 0.99051 0.99416 0.99793 1.00196 1.00598 1.00879 1.01543 1.02434 1.02967 1.03529 1.03898 1.04287 1.05164 1.05311 1.05564 1.06165 1.06769 1.07354 1.07941 1.08184 1.08766 1.08889 1.09328 1.10036 1.10460 1.10825 1.11025 1.11235 1.11463 1.12252 1.12380 1.12771 1.13361 1.13591 1.13890 1.14220 1.14698 1.15049 1.15533 1.16173 1.16661 1.16966 1.17533 1.18134 1.18245 1.18587 1.19465 1.20134 1.20415 1.20693 1.21260 1.21792 1.22216 1.22560 1.22970 1.23478 1.24125 1.24435 1.24824 1.25208 1.25482 1.25782 1.26208 1.26858 1.27213 1.27757 1.28334 1.28615 1.28903 1.29593 1.29697 1.30348 1.30681 1.31244 1.31632 1.32291 1.32506 1.33150 1.33429 1.34360 1.34426 1.34694 1.35420 1.35633 1.36046 1.36294 1.37347 1.37629 1.37883 1.38567 1.39080 1.39838 1.40206 1.40416 1.40664 1.41074 1.41341 1.41821 1.42119 1.43225 1.43845 1.44612 1.44756 1.44928 1.45198 1.45759 1.46065 1.46655 1.47117 1.48394 1.48676 1.49228 1.50203 1.50223 1.51130 1.51561 1.52114 1.53130 1.54080 1.54744 1.55600 1.55888 1.56701 1.57572 1.58040 1.58617 1.59347 1.59802 1.60052 1.60876 1.61623 1.62806 1.63408 1.64675 1.65330 1.66469 1.66573 1.67903 1.68116 1.69255 1.69868 1.71047 1.71985 1.72366 1.73338 1.73874 1.74692 1.75475 1.76135 1.76908 1.77436 1.77822 1.79669 1.80428 1.81328 1.81921 1.82747 1.83070 1.83987 1.84553 1.85097 1.85796 1.86724 1.87730 1.87819 1.88972 1.89683 1.90065 1.90661 1.91521 1.92364 1.92966 1.93566 1.94762 1.95071 1.95410 1.97139 1.97550 1.98080 1.98776 1.99375 1.99829 2.00639 2.01564 2.02575 2.03009 2.03260 2.04011 2.04343 2.04521 2.06076 2.06648 2.08135 2.09377 2.10265 2.11278 2.12040 2.14095 2.15332 2.16750 2.18438 2.18889 2.20457 2.20664 2.21844 2.22232 2.25037 2.25979 2.28218 2.29615 2.29910 2.31024 2.31955 2.33236 2.33754 2.33984 2.34958 2.35720 2.38877 2.39294 2.40460 2.41055 2.42388 2.44615 2.45943 2.47412 2.47633 2.52422 2.52566 2.53343 2.54073 2.54760 2.55042 2.56110 2.57622 2.57865 2.58834 2.59551 2.61109 2.61457 2.62308 2.63306 2.63948 2.65555 2.67497 2.68123 2.68451 2.69182 2.69525 2.70071 2.70447 2.71461 2.72607 2.72955 2.73359 2.73864 2.75212 2.75623 2.75759 2.76656 2.77124 2.78095 2.78827 2.79108 2.79700 2.79916 2.80469 2.81442 2.81573 2.82570 2.83109 2.83575 2.84004 2.84195 2.84438 2.84852 2.85869 2.86461 2.87938 2.88705 2.89304 2.89567 2.89974 2.90713 2.91328 2.92018 2.93193 2.94069 2.94362 2.95496 2.96454 2.96964 2.97660 2.98357 2.98830 2.99545 2.99726 3.00657 3.01714 3.02245 3.02574 3.03527 3.04020 3.04437 3.05293 3.06209 3.06569 3.07312 3.08135 3.08734 3.09273 3.09580 3.10312 3.11964 3.12394 3.12675 3.13033 3.13358 3.14064 3.14506 3.15676 3.16028 3.16274 3.16664 3.17021 3.17528 3.18295 3.19090 3.19322 3.19895 3.20891 3.21215 3.21847 3.22098 3.22622 3.23380 3.24135 3.24749 3.25717 3.26429 3.27333 3.28063 3.28331 3.28847 3.29436 3.29731 3.30892 3.31346 3.32033 3.32586 3.33418 3.34441 3.34695 3.35675 3.36160 3.37667 3.37686 3.38825 3.39447 3.39783 3.41037 3.41438 3.42388 3.43328 3.44263 3.45306 3.45766 3.46835 3.47528 3.48476 3.49025 3.50217 3.50633 3.51522 3.52400 3.52952 3.53977 3.54665 3.55538 3.56424 3.57879 3.58183 3.59273 3.59813 3.61264 3.61811 3.62317 3.63798 3.65120 3.65457 3.66385 3.67304 3.68999 3.70048 3.71043 3.71860 3.72302 3.73051 3.73488 3.74323 3.75797 3.76609 3.77985 3.79463 3.80241 3.81488 3.81906 3.83322 3.84383 3.85629 3.87697 3.88080 3.88741 3.90554 3.91504 3.93234 3.93604 3.94525 3.95189 3.95999 3.99823 4.01572 4.02455 4.02858 4.04484 4.05308 4.07699 4.08114 4.09958 4.11534 4.12276 4.13520 4.13749 4.14944 4.15947 4.16900 4.16993 4.18175 4.18981 4.19073 4.19826 4.20386 4.20638 4.21063 4.21976 4.22662 4.23036 4.23628 4.23691 4.24443 4.24695 4.25207 4.26528 4.26726 4.27295 4.27659 4.28731 4.28986 4.29567 4.30374 4.30900 4.31160 4.32602 4.33220 4.34379 4.35215 4.35364 4.35431 4.36107 4.36800 4.38487 4.38883 4.40093 4.40610 4.41131 4.41888 4.42666 4.43945 4.44189 4.45160 4.46838 4.47288 4.47578 4.48100 4.48550 4.48718 4.49525 4.50445 4.50787 4.52118 4.54649 4.55938 4.57037 4.57989 4.59493 4.60821 4.61629 4.62176 4.63876 4.64823 4.65145 4.66385 4.66601 4.69519 4.69549 4.70156 4.71648 4.74207 4.75191 4.77366 4.78183 4.80489 4.81937 4.86076 4.87703 4.88341 4.89151 4.89464 4.93343 4.94335 4.98289 4.99741 5.04712 5.10993 5.14733 5.20126 5.25115 5.33014 5.34363 5.35065 5.37343 5.39284 5.48631 5.52243 5.53627 5.64710 5.67600 5.68939 5.69484 5.69806 5.70271 5.71332 5.72581 5.73484 5.75792 5.76547 5.77935 5.78581 5.80016 5.82302 5.83643 5.86836 5.89188 5.94024 6.00454 6.01308 6.02938 6.09730 6.11252 6.15619 6.26701 6.42862 6.47590 6.94643 6.97323 6.98152 7.00864 7.02613 7.03352 7.05242 7.05409 7.06141 7.06613 7.07086 7.08898 7.10536 7.11216 7.13576 7.14321 7.14602 7.17151 7.18543 7.18873 7.19345 7.20067 7.20375 7.20738 7.21008 7.22261 7.22489 7.23988 7.24660 7.26793 7.27400 7.29524 7.31547 7.33141 7.34241 7.34727 7.36069 7.36714 7.38314 7.39994 7.41578 7.42299 7.44347 7.45573 7.46244 7.47946 7.48504 7.48912 7.49386 7.50444 7.52663 7.52966 7.53540 7.56014 7.56607 7.59769 7.60594 7.64514 7.67556 7.67837 7.71315 7.71980 7.74182 7.75704 7.78471 7.80441 7.81327 7.81856 7.82353 7.84481 7.85648 7.87365 7.88449 7.88730 7.89763 7.90142 7.90658 7.90966 7.92682 7.93654 8.02468 8.04901 8.08153 8.09172 8.09906 8.12113 8.13807 8.19317 8.22063 8.22707 8.22979 8.24458 8.30648 8.32420 8.33717 8.36099 8.37406 8.42682 8.54585 8.60712 8.61229 8.61325 8.85505 9.20181 9.30926 10.38955 10.46344 10.60016 11.13250 11.15023 23.86686 23.96879 24.23185 24.24896 24.27704 24.28144 24.29408 24.36326 24.39168 24.68179 24.71066 24.82012 25.00285 25.14413 25.29711 25.31294 25.34379 25.50753 25.56680 25.69191 26.90462 35.85577 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 46 47 48 N C C 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 H H H H H H H H H -0.739064 -0.254620 0.269364 0.006836 0.530498 -0.641160 -0.423674 -0.362143 -0.404347 -0.126829 -0.168444 0.072203 -0.173202 -0.388182 -0.471050 -0.429950 -0.102660 -0.325321 -0.148362 0.217598 0.390111 0.426957 0.140364 0.158350 0.183379 0.198922 0.147180 0.146504 0.147702 0.150955 0.136093 0.150634 0.134113 0.147501 0.177348 0.172988 0.176720 0.158304 0.173488 0.161474 0.165971 0.173997 0.160218 0.144471 0.149453 0.155496 0.210653 0.223165 1.00000 0.4273 0.1897 -2.6849 2.7253 -84.0009 -105.4067 -118.4778 -1.1687 9.0431 -4.5616 18.6275 -2.7782 -15.8493 -1.1687 9.0431 -4.5616 60.9713 -10.4641 -26.6631 -33.3248 0.5776 -33.2421 -2.4309 1.3683 -8.1728 13.8529 -4324.9517 -2162.8983 -1572.9758 -26.4316 55.1206 18.4175 2.2942 86.4311 -44.6070 -1139.9587 -1051.9104 -631.8275 -35.1218 41.1584 -4.1791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Single Point terbinafine CONF311 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6563377 RMSD=4.469e-09 Dipole=-0.6417472,0.277811,0.8128006 Quadrupole=1.2394226,-1.4640395,0.2246169,-0.3041539,14.9201611,0.5917392 PG=C01 [X(C21H26N1)] 0 0.7481167626 -2.721835011 1.3729693944 0 1.7141618117 -2.5573617353 0.2693256961 0 1.4414886013 -1.2741903568 -0.4819981556 0 1.89137769 -0.0050906597 0.025703548 0 1.5338749407 1.1958008131 -0.6796939001 0 -3.3842096644 0.4717974453 -1.6226417834 0 0.6123003661 1.1075459857 3.1989614424 0 0.7105792612 -1.3078456896 -1.648389776 0 2.6824897681 0.1191462482 1.1907403564 0 1.1310726748 -3.7854934657 2.3126808402 0 0.7728841105 1.1038400311 -1.8656956101 0 0.3746606262 -0.1252921032 -2.3435357602 0 1.9641420353 2.4577972171 -0.1769581989 0 -4.7670073544 0.7128105341 -0.945580201 0 -3.4170140344 -0.8452078659 -2.4289673672 0 -3.0447987649 1.6695280778 -2.5432936071 0 -0.2985723188 1.3161396239 2.2074987939 0 3.0734021507 1.3599060721 1.6590369238 0 2.7166299725 2.5430208322 0.9640640325 0 -2.4047118904 0.3858694187 -0.5506153498 0 -0.7581812801 0.2242062935 1.445268045 0 -1.6495021819 0.3268935785 0.4070694997 0 1.6937053175 -3.4050654972 -0.4298563121 0 2.7175471924 -2.5466362713 0.7007789942 0 0.9960032966 1.9240734997 3.7977195854 0 0.9389217091 0.1064550377 3.4529976639 0 0.3857525359 -2.2633661306 -2.0461103458 0 2.9758277659 -0.7655948859 1.7394954935 0 0.3401624492 -3.9165154527 3.0533379812 0 2.0412871645 -3.4910264512 2.8413677329 0 1.3179353473 -4.7534942452 1.8264713341 0 0.5178290852 2.0117244564 -2.4006179394 0 -0.1821378136 -0.192388722 -3.2706673341 0 1.695440511 3.3537249269 -0.7259247721 0 -5.0321978392 -0.1119736102 -0.2818720874 0 -5.523140166 0.7820934894 -1.7311675648 0 -4.7717763936 1.6427571267 -0.3746266885 0 -2.4528466715 -1.0407405658 -2.9014171614 0 -3.6681508754 -1.6930060618 -1.7884893996 0 -4.1738962653 -0.7705611621 -3.2128800387 0 -3.8125386174 1.7514565859 -3.3158511002 0 -3.0175489101 2.6051545478 -1.9816559618 0 -2.0792873239 1.5261607588 -3.0308540801 0 -0.6395048264 2.3161564846 1.9666149243 0 3.6956543538 1.4270781832 2.5442347817 0 3.0481988436 3.5054325799 1.3347795044 0 -0.3751231524 -0.769627049 1.6958332927 0 -0.151540622 -2.9614169343 0.9634387443