Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF53 gas EM64L-G16RevC.01 23-Dec-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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.1024,-.5649,.7192;2.3411,-.1734,1.4936;3.1354,.8522,.7533;2.6267,2.1748,.6047;3.3594,3.0936,-.1916;-5.4193,-2.9396,-1.2342;.1271,-1.3512,1.5668;4.3337,.5058,.1832;1.4272,2.6231,1.209;1.4326,-1.2663,-.5463;4.5863,2.6913,-.7664;5.0744,1.4311,-.5725;2.855,4.3986,-.385;-5.5937,-1.8346,-2.2845;-6.4833,-2.7863,-.1384;-5.5379,-4.3186,-1.895;-1.2133,-1.4317,.9325;.9667,3.8964,1.0067;1.6792,4.7912,.1898;-4.0978,-2.8094,-.623;-1.7296,-2.5751,.4647;-3.0094,-2.6886,-.1172;2.9117,-1.0873,1.6588;2.0009,.1842,2.4665;.5715,-2.3338,1.73;.08,-.8376,2.529;4.7216,-.4978,.3125;.8773,1.9858,1.8938;1.9554,-2.1904,-.3093;2.0688,-.6316,-1.1554;.514,-1.4923,-1.0794;5.1417,3.4041,-1.3629;6.0203,1.1355,-1.004;3.4201,5.0909,-.9961;-4.8404,-1.9076,-3.0688;-5.5253,-.8441,-1.835;-6.5748,-1.9247,-2.7521;-6.4101,-1.8178,.3556;-7.4769,-2.8647,-.5812;-6.39,-3.5634,.6197;-4.7901,-4.4517,-2.6766;-5.4154,-5.1203,-1.1673;-6.5228,-4.4254,-2.3511;-1.8025,-.5215,.8947;.0561,4.2227,1.4906;1.3033,5.7929,.0349;-1.1474,-3.4914,.5366;.6378,.3104,.4607; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600366/Gau-1712057.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600366/" 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 CONF53 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 1.5125 1.5126 1.484 1.0241 1.4936 1.0899 1.0909 1.4248 1.3715 1.4195 1.416 1.4134 1.4124 1.5345 1.5351 1.5338 1.4618 1.4851 1.0907 1.0917 1.4057 1.0837 1.369 1.0851 1.0879 1.0857 1.0858 1.3653 1.0827 1.0809 1.3664 1.0826 1.0899 1.0899 1.0905 1.0897 1.0907 1.0896 1.0898 1.0896 1.0906 1.3389 1.0849 1.4056 1.0816 1.0811 1.2063 1.4104 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 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 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 7 7 7 8 8 8 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 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 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 47 112.0669 112.1316 106.2345 112.0623 107.0482 106.8422 111.0659 106.819 106.6194 111.8685 112.5042 107.6408 119.9534 119.8162 120.1998 118.3635 123.4891 118.1474 119.4713 119.3734 121.1525 109.7488 110.1039 108.9533 110.1073 108.6187 109.2778 111.7644 106.8217 106.0894 112.5075 111.2903 108.0312 121.173 119.803 119.0239 121.0871 120.8457 117.968 108.8258 109.416 109.1927 109.7074 109.6793 109.9982 121.0181 118.8155 120.1654 119.707 119.717 120.5726 121.0149 118.7963 120.188 111.4546 111.4052 109.6488 108.3162 107.9264 107.961 111.4584 109.5405 111.4737 108.0049 108.2265 108.0111 111.4549 111.4095 109.7579 108.1839 107.9242 107.9796 122.93 117.3591 119.6555 120.4954 119.8497 119.6481 119.8475 120.3474 119.795 124.2491 119.3228 116.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 38 46 38 46 -1 -1 -2 -2 179.5773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0127 180.5992 180.7926 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 1 1 25 25 26 26 3 3 27 27 4 4 28 28 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 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 8 8 8 8 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 17 17 12 12 12 12 18 18 18 18 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 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -166.9743 70.7885 -44.0851 65.9829 -56.2544 -171.128 -50.3891 -172.6263 72.5001 165.3429 -71.1996 43.8724 -67.577 55.8805 170.9526 49.2489 172.7064 -72.2216 62.3523 -57.5107 -177.9513 -64.6931 175.444 55.0033 178.3573 58.4944 -61.9463 69.3604 -108.6325 -171.3837 10.6235 -50.0685 131.9387 -175.2242 4.742 2.7608 -177.2729 177.0045 -2.9111 -0.9833 179.1011 -2.4155 178.1814 177.6164 -1.7867 -178.3981 5.2979 1.5682 -174.7358 0.2956 -179.331 179.6878 0.0611 0.4627 -179.8462 -178.9301 0.761 179.0608 57.9478 -61.5016 -59.582 179.3049 59.8555 60.2475 -60.8655 179.6851 -59.4133 60.0537 179.5382 179.2316 -61.3013 58.1831 59.606 179.073 -61.4426 58.9582 179.9051 -60.5482 -179.8989 -58.9519 60.5947 -60.6745 60.2725 179.8192 48.3166 -132.1471 -71.2138 108.3225 168.6012 -11.8625 112.2547 -70.4645 -7.9264 169.3543 -129.3306 47.9501 -1.2015 179.459 178.7148 -0.6247 0.002 -179.0473 176.4093 -2.6399 1.536 -179.1302 -178.8423 0.4914 1.1354 179.9766 -178.5514 0.2898 178.6375 -0.6816 1.4167 -177.9024 -1.3816 179.7708 177.6696 -1.1781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1613.6562997050 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= 1.33D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.88D-07 NBFU= 634 Berny optimization. local minimum Step number 18 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00167 0.00304 0.00310 0.00312 0.00320 0.00417 0.00930 0.00950 0.01060 0.01601 0.01768 0.01797 0.01889 0.01951 0.02098 0.02137 0.02142 0.02161 0.02217 0.02252 0.02260 0.02284 0.02362 0.02374 0.02413 0.02879 0.03088 0.03298 0.03909 0.04310 0.04654 0.04702 0.04716 0.04939 0.05107 0.05180 0.05463 0.05469 0.05481 0.05580 0.05665 0.05675 0.05679 0.05702 0.06061 0.06140 0.07340 0.08372 0.08651 0.09035 0.12760 0.12824 0.13244 0.15215 0.15463 0.15695 0.15883 0.15996 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16019 0.16021 0.16028 0.16044 0.16088 0.16160 0.16427 0.18172 0.18483 0.21410 0.22004 0.22066 0.22363 0.22706 0.23484 0.24040 0.24449 0.24621 0.25416 0.26211 0.26493 0.29010 0.29061 0.29265 0.31144 0.31992 0.33690 0.34636 0.34671 0.34723 0.34738 0.34741 0.34752 0.34827 0.34828 0.34832 0.34842 0.34849 0.34858 0.34960 0.35036 0.35053 0.35268 0.35365 0.35438 0.35524 0.35568 0.35672 0.35699 0.35801 0.35863 0.35910 0.35919 0.36696 0.38089 0.40684 0.41227 0.42191 0.43355 0.43625 0.43892 0.43998 0.45429 0.49420 0.49491 0.50797 0.52493 0.58073 1.02003 -6.27270044e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.08960 2.07842 2.11418 2.10580 2.06179 1.88912 1.89783 1.89823 1.92267 1.92102 1.93407 2.11242 2.07162 2.09914 2.09121 2.08834 2.10359 2.11280 2.07080 2.09958 1.93885 1.93889 1.90926 1.89492 1.88974 1.89089 1.93943 1.90757 1.93887 1.89165 1.89413 1.89095 1.93866 1.93827 1.91163 1.89312 1.89024 1.89062 2.14337 2.04636 2.09276 2.10320 2.09220 2.08765 2.09319 2.10003 2.08985 2.18500 2.07210 2.02600 3.13016 3.18076 3.14456 3.15742 -2.91697 1.23222 -0.77601 1.14695 -0.98704 -2.99527 -0.88648 -3.02047 1.25448 2.94014 -1.19032 0.81639 -1.12586 1.02686 3.03357 0.91822 3.07094 -1.20553 1.10202 -0.98660 -3.09432 -1.11229 3.08229 0.97456 3.12688 1.03827 -1.06945 1.20596 -1.89928 -3.00391 0.17403 -0.86711 2.31083 -3.06736 0.07409 0.03772 -3.10402 3.09406 -0.04748 -0.01109 3.13056 -0.03429 3.11702 3.10744 -0.02443 -3.11865 0.08103 0.02280 -3.06071 0.00428 -3.13153 3.13595 0.00014 0.00556 -3.14150 -3.12612 0.01001 3.13812 1.02681 -1.05985 -1.03262 3.13925 1.05259 1.06057 -1.05073 -3.13740 -1.02760 1.05925 -3.13829 -3.14075 -1.05390 1.03175 1.05329 3.14014 -1.05740 1.03250 3.14097 -1.05474 -3.13957 -1.03109 1.05637 -1.05723 1.05124 3.13871 0.92192 -2.23845 -1.17110 1.95171 3.02234 -0.13804 1.95425 -1.22734 -0.13359 2.96801 -2.27036 0.83124 -0.01993 3.13111 3.12161 -0.01053 -0.00190 -3.12593 3.08303 -0.04100 0.02313 -3.12799 -3.12434 0.00772 0.01578 3.14027 -3.12026 0.00423 3.11458 -0.01251 0.01401 -3.11308 -0.01782 3.14077 3.10625 -0.01834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000958 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.076808e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 1.5335 1.5348 1.4994 1.0248 1.4996 1.09 1.0909 1.432 1.3798 1.4327 1.4225 1.4196 1.4189 1.5472 1.5481 1.5458 1.4657 1.4894 1.0914 1.0926 1.4112 1.0852 1.3769 1.0859 1.0897 1.0874 1.0874 1.3729 1.0844 1.0829 1.374 1.0843 1.0924 1.0924 1.093 1.0922 1.0931 1.0921 1.0923 1.0922 1.093 1.3462 1.0865 1.4118 1.0837 1.0832 1.2099 1.4099 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 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 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 7 7 7 8 8 8 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 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 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 47 111.7958 112.102 106.1797 112.3275 106.9884 106.9933 111.3597 106.1802 105.9292 112.0869 112.5481 108.3445 119.9685 119.77 120.2286 118.2779 123.6305 118.0916 119.408 119.2637 121.3259 109.776 109.9695 109.0515 109.9021 108.7392 109.3779 112.2718 106.0807 105.2574 112.5682 111.6626 108.5724 121.1903 119.725 119.0847 121.134 120.6537 118.1316 108.2386 108.7368 108.7616 110.161 110.0659 110.8144 121.0327 118.695 120.2714 119.8176 119.6532 120.527 121.0547 118.6481 120.2965 111.0882 111.0906 109.3934 108.5709 108.2734 108.3396 111.1214 109.2961 111.0896 108.3831 108.5256 108.3433 111.0775 111.0554 109.5288 108.4675 108.3023 108.3241 122.8068 117.2475 119.9061 120.5041 119.8745 119.6138 119.9306 120.3227 119.7395 125.1915 118.7224 116.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 6 20 6 20 22 20 22 21 22 38 46 38 -1 -1 -2 179.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.2456 180.1694 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 1 1 25 25 26 26 3 3 27 27 4 4 28 28 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 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 8 8 8 8 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -167.1299 70.6028 -44.4598 65.7137 -56.5537 -171.6162 -50.7913 -173.0586 71.8788 168.4472 -68.2082 46.7663 -64.5181 58.8265 173.801 52.6004 175.945 -69.0805 63.1456 -56.5224 -177.2864 -63.7251 176.607 55.8429 179.1593 59.4913 -61.2727 69.101 -108.8161 -172.1086 9.9743 -49.6797 132.4032 -175.7463 4.2464 2.1612 -177.8462 177.2764 -2.7207 -0.6353 179.3677 -1.9649 178.5923 178.0421 -1.4008 -178.686 4.6429 1.3067 -175.3645 0.2453 -179.4235 179.6763 0.0075 0.3187 -179.9943 -179.113 0.5739 179.8015 58.8324 -60.7248 -59.165 179.8659 60.3087 60.7665 -60.2026 -179.7598 -58.8806 60.6872 -179.8141 -179.9547 -60.3869 59.1118 60.3462 179.914 -60.5873 59.1582 179.9648 -60.4319 -179.884 -59.0774 60.5259 -60.5749 60.2317 179.835 52.8123 -128.2672 -67.1086 111.8118 173.1585 -7.9211 111.9756 -70.3178 -7.6519 170.0547 -130.0775 47.6291 -1.1421 179.3992 178.8549 -0.6037 -0.1089 -179.1021 176.6439 -2.3493 1.3255 -179.2207 -179.0109 0.4429 0.9043 179.9242 -178.7776 0.2424 178.453 -0.7146 0.8051 -178.3624 -1.0215 179.9528 177.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457837352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.1024,-.5649,.7192;2.3411,-.1734,1.4936;3.1354,.8522,.7533;2.6267,2.1748,.6047;3.3594,3.0936,-.1916;-5.4193,-2.9396,-1.2342;.1271,-1.3512,1.5668;4.3337,.5058,.1832;1.4272,2.6231,1.209;1.4326,-1.2663,-.5463;4.5863,2.6913,-.7664;5.0744,1.4311,-.5725;2.855,4.3985,-.385;-5.5937,-1.8346,-2.2845;-6.4833,-2.7863,-.1384;-5.5379,-4.3186,-1.895;-1.2133,-1.4317,.9325;.9667,3.8964,1.0067;1.6792,4.7912,.1899;-4.0978,-2.8094,-.623;-1.7296,-2.5751,.4647;-3.0094,-2.6886,-.1172;2.9117,-1.0873,1.6588;2.0009,.1842,2.4665;.5715,-2.3338,1.73;.08,-.8376,2.529;4.7216,-.4978,.3125;.8773,1.9858,1.8938;1.9554,-2.1904,-.3093;2.0688,-.6316,-1.1554;.514,-1.4923,-1.0794;5.1417,3.4041,-1.3629;6.0203,1.1355,-1.004;3.4201,5.0909,-.9961;-4.8404,-1.9076,-3.0688;-5.5253,-.8441,-1.835;-6.5748,-1.9247,-2.7521;-6.4101,-1.8178,.3556;-7.4769,-2.8647,-.5812;-6.39,-3.5634,.6197;-4.7901,-4.4517,-2.6766;-5.4154,-5.1203,-1.1673;-6.5228,-4.4254,-2.3511;-1.8025,-.5216,.8947;.0561,4.2227,1.4906;1.3033,5.7929,.0349;-1.1474,-3.4914,.5366;.6378,.3104,.4607; 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11.465311 1.535053 6.975960 11.311444 9.677421 8.070796 12.366655 12.310795 11.784962 2.510567 0.000000 8.063335 9.525968 10.439150 10.727237 11.704813 1.533761 7.271964 11.182219 10.311835 7.728049 12.365724 12.142037 12.194599 2.514969 2.515473 0.000000 2.481806 3.812112 4.915224 5.278299 6.530787 4.965716 1.485078 5.923249 4.846666 3.035601 7.315811 7.070814 7.230392 5.449740 5.545658 5.918678 0.000000 4.472589 4.323133 3.746235 2.425092 2.793799 9.619411 5.343747 4.848802 1.369042 5.411325 4.206873 5.044287 2.398846 9.312134 10.073318 10.872697 5.757318 0.000000 5.413063 5.175527 4.237203 2.813468 2.418786 10.591641 6.483429 5.040969 2.408974 6.107133 3.711519 4.837259 1.366364 10.144976 11.142426 11.807739 6.902452 1.405625 0.000000 5.820745 7.272424 8.223138 8.459817 9.520503 1.461772 4.977066 9.095641 7.961989 5.742125 10.280630 10.105140 10.017550 2.438970 2.434333 2.443275 3.554969 8.559923 9.581453 0.000000 3.482256 4.837136 5.958025 6.446642 7.646078 4.078290 2.481926 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:-.7639,-1.0507,-.515;-2.0935,-1.546,-1.097;-3.2576,-1.076,-.2767;-3.6071,.3125,-.2606;-4.6662,.7358,.6064;6.2708,.5567,.4563;.3974,-1.2476,-1.4989;-3.9615,-1.9785,.4939;-2.9605,1.297,-1.0582;-.4789,-1.6495,.8298;-5.3586,-.2294,1.3836;-5.0256,-1.5599,1.3207;-5.0096,2.1114,.6614;6.0024,1.616,1.5515;6.9075,1.2333,-.782;7.2155,-.5386,1.0014;1.6297,-.5305,-1.0683;-3.3206,2.6237,-.9821;-4.3477,3.0385,-.1068;4.9985,-.0525,.0579;2.7439,-1.1709,-.6675;3.9461,-.5447,-.2798;-2.0256,-2.6334,-1.1269;-2.1278,-1.1758,-2.1225;.5465,-2.3258,-1.5787;.0283,-.8754,-2.4575;-3.6963,-3.0305,.4675;-2.2045,1.0124,-1.7839;-.3758,-2.7274,.7083;-1.3092,-1.4251,1.4952;.4474,-1.2267,1.2116;-6.1645,.1024,2.0287;-5.5676,-2.2909,1.9078;-5.8127,2.4207,1.321;5.5491,1.1615,2.4353;5.3376,2.4012,1.1844;6.9474,2.0772,1.8497;6.2557,2.0124,-1.1835;7.8569,1.6923,-.4946;7.1032,.5041,-1.5711;6.7833,-1.0306,1.8757;7.4166,-1.2971,.2417;8.1663,-.0873,1.2965;1.6186,.5546,-1.123;-2.8243,3.3546,-1.6098;-4.6204,4.0855,-.0563;2.7425,-2.2611,-.6455;-.8713,-.041,-.3766; 0.5571047 0.0873297 0.0819567 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= 648 648 648 648 648 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= 1.07D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.99D-07 NBFU= 635 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= 649 648 648 649 649 MxSgAt= 48 MxSgA2= 48. 1 -1.03574542e+00 -1.15943192e+00 -2.13833286e-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 -0.001590290 0.003496971 -0.000798835 0.005949362 0.000024267 0.006087710 -0.000674674 -0.000739673 0.002788321 -0.002593152 -0.003036483 0.002424918 0.002835552 0.003105544 -0.002996105 0.002888051 0.000129917 0.001335681 -0.004336086 -0.003478891 0.005697163 0.003942976 -0.004477660 -0.000613867 -0.002575654 -0.004018185 0.003444788 0.001555799 -0.003745832 -0.008597133 0.002305540 0.003987690 -0.002958892 0.004058390 -0.002892581 -0.001268694 0.003070962 0.003074141 -0.003108387 -0.000835495 0.003912085 -0.004088386 -0.004460150 0.000211178 0.003940787 -0.001014360 -0.004844511 -0.002502098 0.000382311 0.002973716 0.002309457 -0.004672634 0.003001227 0.001508840 -0.002915471 0.004575216 0.000140158 -0.002019704 -0.000349981 -0.001356050 -0.004767464 -0.003900019 -0.002822288 0.005060234 -0.000122839 0.002142112 -0.000214689 -0.000638342 -0.000449287 -0.000661505 0.000398198 -0.000208399 0.000593351 -0.000480418 -0.000358117 0.000298067 0.000956316 0.000491478 0.000324856 -0.001101900 0.000114495 -0.000267510 -0.000768113 0.000145230 0.000629983 -0.000991065 0.001094867 0.000928808 0.001271506 0.000036210 -0.001523329 -0.000102817 0.000009748 0.000414290 0.000988979 -0.000614931 0.001326287 -0.000475986 -0.000563983 0.000853589 0.000568336 -0.000739610 0.001451297 -0.000430972 -0.001119098 0.000338499 0.001503868 0.001100968 -0.001775915 -0.000416353 -0.000609899 0.000471925 0.001756972 0.000598588 -0.001582691 -0.000280475 -0.001007046 0.000559180 -0.001407284 0.001085284 0.001493455 0.000231265 -0.001172442 0.000339727 -0.001037842 0.001556735 -0.001758991 0.000100312 -0.000627214 -0.000143319 0.001320813 -0.000165148 -0.001268569 0.000573402 0.000659801 -0.000592057 0.001420112 -0.000158306 0.000897944 -0.001072167 0.000113068 -0.000726728 0.001228359 0.000077808 0.008597133 0.002332664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.636364631353 -870.636371146797 -0.000006515444 -870.636371183282 -0.000000036486 -870.636371198945 -0.000000015662 -870.636371204327 -0.000000005382 -870.636371204719 -0.000000000392 -870.636371204828 -0.000000000109 -870.636371204946 -0.000000000117 -870.636371205 8 8.665094701412e+02 -5.200723590434e+03 1.862461944251e+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) PT101768.600S 2024-12-23T22:13:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.095432 -0.472011 0.579067 0.389032 0.067218 0.641113 -0.849493 -0.160929 -0.458610 -0.396554 -0.180653 -0.328020 -0.015135 -0.525910 -0.523657 -0.531467 0.244681 -0.282789 -0.293002 -0.015701 -0.456744 0.141004 0.206460 0.209743 0.214152 0.212062 0.126744 0.144275 0.201340 0.226698 0.216321 0.145045 0.151068 0.143621 0.147340 0.145843 0.156556 0.147722 0.155450 0.154155 0.150629 0.154628 0.156757 0.163063 0.145090 0.151526 0.159542 0.338162 1.00000 -14.57980 -10.37672 -10.37501 -10.36230 -10.32782 -10.31830 -10.31396 -10.31293 -10.30520 -10.30460 -10.30059 -10.29554 -10.29544 -10.29528 -10.29218 -10.29050 -10.28737 -10.27874 -10.26761 -10.24580 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2.55066 2.56812 2.57451 2.58882 2.59017 2.59237 2.59708 2.60849 2.61065 2.62231 2.62596 2.63578 2.63825 2.64927 2.65663 2.65725 2.65970 2.66297 2.66802 2.67506 2.69014 2.69741 2.71114 2.71375 2.72961 2.73453 2.74092 2.74942 2.76508 2.78408 2.79200 2.79553 2.81034 2.81624 2.81978 2.82312 2.83760 2.84850 2.86193 2.86599 2.88189 2.90640 2.92736 2.93399 2.95511 2.95770 2.95798 2.97383 2.98601 3.00863 3.02113 3.04525 3.06400 3.09893 3.10474 3.10844 3.11559 3.15028 3.17459 3.17952 3.23997 3.26997 3.28307 3.29907 3.34199 3.35148 3.36038 3.38003 3.41377 3.43918 3.45798 3.47016 3.48375 3.51819 3.53341 3.56909 3.64129 3.65369 3.68361 3.68625 3.69034 3.70078 3.71231 3.71640 3.72602 3.74800 3.74958 3.77634 3.85075 3.92639 3.93131 3.94942 4.01023 4.10093 4.12579 4.19147 4.20272 4.20644 4.28919 4.29579 4.50339 4.53267 4.57627 4.71249 4.72479 23.39546 23.43153 23.67294 23.69292 23.73718 23.74142 23.74245 23.79759 23.80643 23.84920 23.85495 23.88126 23.88441 23.89215 23.92973 23.99133 24.00814 24.07224 24.08104 24.08377 25.04064 35.30503 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 -0.103648 -0.455039 0.614300 0.133073 0.028885 0.620982 -0.808734 -0.017828 -0.537009 -0.394634 0.090892 -0.601446 0.169444 -0.521565 -0.519787 -0.531272 0.202257 -0.280868 -0.288769 -0.010222 -0.469147 0.161531 0.203302 0.203720 0.211948 0.212165 0.127981 0.142683 0.199753 0.225345 0.215961 0.147804 0.154611 0.144937 0.148637 0.146985 0.157050 0.148488 0.156523 0.154103 0.151555 0.154686 0.157515 0.161457 0.146354 0.153169 0.159650 0.332224 1.00000 -9.89526763e-01 -1.06860357e+00 -2.42550334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5151 -2.7161 -0.6165 3.7528 -64.1622 -107.0010 -124.0714 1.4244 -4.5326 0.0013 34.2493 -8.5894 -25.6599 1.4244 -4.5326 0.0013 109.1701 -5.8978 -4.8897 -51.0030 55.6771 96.8429 -11.9800 -8.6328 -6.2961 8.1874 -12511.3465 -1690.2766 -898.9400 127.1356 -281.4411 -85.1850 -23.2072 1.5269 2.7652 -2562.7722 -2608.0602 -454.5912 28.5112 -25.5428 20.9932 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.6363712 7.339E-9 2.158E-6 16.8451231,2.283112,-19.1282351,14.3558849,2.3487957,0.0330614 C01 [X(C21H26N1)] 1.3636483 -0.3436384 0.4497592 -0.000000608 0.000000311 -0.000008383 0.000005778 -0.000001787 0.000002972 0.000002030 0.000004190 -0.000000675 -0.000000951 -0.000000566 0.000001618 0.000000429 -0.000001294 -0.000000142 -0.000007746 -0.000002814 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.0639,-.4937,.6799;2.3468,-.1683,1.4544;3.1725,.8576,.7372;2.7078,2.2086,.6392;3.479,3.1373,-.1324;-5.4807,-3.0402,-1.2431;.068,-1.2888,1.5352;4.3577,.4854,.1367;1.5214,2.681,1.2658;1.3506,-1.1632,-.6307;4.6898,2.7063,-.7352;5.1296,1.4134,-.5942;3.022,4.4737,-.2684;-5.6757,-2.019,-2.3889;-6.5557,-2.8149,-.1521;-5.5855,-4.48,-1.7957;-1.2775,-1.374,.9022;1.1079,3.9857,1.1153;1.8585,4.8895,.3325;-4.1563,-2.8433,-.6469;-1.7909,-2.5264,.4324;-3.0683,-2.6704,-.1466;2.8782,-1.1127,1.5722;2.0239,.1692,2.4402;.5199,-2.2697,1.6921;.0304,-.7656,2.4937;4.7073,-.5382,.2248;.9458,2.0338,1.9207;1.8343,-2.1182,-.4272;2.0115,-.5246,-1.212;.411,-1.3249,-1.1538;5.2691,3.4213,-1.3088;6.0609,1.0967,-1.0472;3.6135,5.1682,-.8546;-4.9248,-2.1568,-3.1702;-5.6074,-.9939,-2.0177;-6.6638,-2.1582,-2.8349;-6.5,-1.8018,.2521;-7.548,-2.9582,-.5877;-6.4357,-3.5236,.67;-4.833,-4.6606,-2.5667;-5.4497,-5.2164,-1.0006;-6.5734,-4.6305,-2.2384;-1.8669,-.4622,.8617;.2085,4.3278,1.6138;1.5213,5.9129,.2218;-1.1932,-3.4353,.5073;.6232,.4065,.4663; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF53 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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.0639,-.4937,.6799;2.3468,-.1683,1.4544;3.1725,.8576,.7372;2.7078,2.2086,.6392;3.479,3.1373,-.1324;-5.4807,-3.0402,-1.2431;.068,-1.2888,1.5352;4.3577,.4854,.1367;1.5214,2.681,1.2658;1.3506,-1.1632,-.6307;4.6898,2.7063,-.7352;5.1296,1.4134,-.5942;3.022,4.4737,-.2684;-5.6757,-2.019,-2.3889;-6.5557,-2.8149,-.1521;-5.5855,-4.48,-1.7957;-1.2775,-1.374,.9022;1.1079,3.9857,1.1153;1.8585,4.8895,.3325;-4.1563,-2.8433,-.6469;-1.7909,-2.5264,.4324;-3.0683,-2.6704,-.1466;2.8782,-1.1127,1.5722;2.0239,.1692,2.4402;.5199,-2.2697,1.6921;.0304,-.7656,2.4937;4.7073,-.5382,.2248;.9458,2.0338,1.9207;1.8343,-2.1182,-.4272;2.0115,-.5246,-1.212;.411,-1.3249,-1.1538;5.2691,3.4213,-1.3088;6.0609,1.0967,-1.0472;3.6135,5.1682,-.8546;-4.9248,-2.1568,-3.1702;-5.6074,-.9939,-2.0177;-6.6638,-2.1582,-2.8349;-6.5,-1.8018,.2521;-7.548,-2.9582,-.5877;-6.4357,-3.5236,.67;-4.833,-4.6606,-2.5667;-5.4497,-5.2164,-1.0006;-6.5734,-4.6305,-2.2384;-1.8669,-.4622,.8617;.2085,4.3278,1.6138;1.5213,5.9129,.2218;-1.1932,-3.4353,.5073;.6232,.4065,.4663; Optimization terbinafine CONF53 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 1.5335 1.5348 1.4994 1.0248 1.4996 1.09 1.0909 1.432 1.3798 1.4327 1.4225 1.4196 1.4189 1.5472 1.5481 1.5458 1.4657 1.4894 1.0914 1.0926 1.4112 1.0852 1.3769 1.0859 1.0897 1.0874 1.0874 1.3729 1.0844 1.0829 1.374 1.0843 1.0924 1.0924 1.093 1.0922 1.0931 1.0921 1.0923 1.0922 1.093 1.3462 1.0865 1.4118 1.0837 1.0832 1.2099 1.4099 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 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 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 7 7 7 8 8 8 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 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 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 47 111.7958 112.102 106.1797 112.3275 106.9884 106.9933 111.3597 106.1802 105.9292 112.0869 112.5481 108.3445 119.9685 119.77 120.2286 118.2779 123.6305 118.0916 119.408 119.2637 121.3259 109.776 109.9695 109.0515 109.9021 108.7392 109.3779 112.2718 106.0807 105.2574 112.5682 111.6626 108.5724 121.1903 119.725 119.0847 121.134 120.6537 118.1316 108.2386 108.7368 108.7616 110.161 110.0659 110.8144 121.0327 118.695 120.2714 119.8176 119.6532 120.527 121.0547 118.6481 120.2965 111.0882 111.0906 109.3934 108.5709 108.2734 108.3396 111.1214 109.2961 111.0896 108.3831 108.5256 108.3433 111.0775 111.0554 109.5288 108.4675 108.3023 108.3241 122.8068 117.2475 119.9061 120.5041 119.8745 119.6138 119.9306 120.3227 119.7395 125.1915 118.7224 116.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 38 46 38 46 -1 -1 -2 -2 179.3428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2456 180.1694 180.9057 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 1 1 25 25 26 26 3 3 27 27 4 4 28 28 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 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 8 8 8 8 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 17 17 12 12 12 12 18 18 18 18 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 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -167.1299 70.6028 -44.4598 65.7137 -56.5537 -171.6162 -50.7913 -173.0586 71.8788 168.4472 -68.2082 46.7663 -64.5181 58.8265 173.801 52.6004 175.945 -69.0805 63.1456 -56.5224 -177.2864 -63.7251 176.607 55.8429 179.1593 59.4913 -61.2727 69.101 -108.8161 -172.1086 9.9743 -49.6797 132.4032 -175.7463 4.2464 2.1612 -177.8462 177.2764 -2.7207 -0.6353 179.3677 -1.9649 178.5923 178.0421 -1.4008 -178.686 4.6429 1.3067 -175.3645 0.2453 -179.4235 179.6763 0.0075 0.3187 -179.9943 -179.113 0.5739 179.8015 58.8324 -60.7248 -59.165 179.8659 60.3087 60.7665 -60.2026 -179.7598 -58.8806 60.6872 -179.8141 -179.9547 -60.3869 59.1118 60.3462 179.914 -60.5873 59.1582 179.9648 -60.4319 -179.884 -59.0774 60.5259 -60.5749 60.2317 179.835 52.8123 -128.2672 -67.1086 111.8118 173.1585 -7.9211 111.9756 -70.3178 -7.6519 170.0547 -130.0775 47.6291 -1.1421 179.3992 178.8549 -0.6037 -0.1089 -179.1021 176.6439 -2.3493 1.3255 -179.2207 -179.0109 0.4429 0.9043 179.9242 -178.7776 0.2424 178.453 -0.7146 0.8051 -178.3624 -1.0215 179.9528 177.9743 -1.0514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00146 0.00245 0.00285 0.00322 0.00355 0.00380 0.00382 0.00730 0.01321 0.01410 0.01498 0.01519 0.01670 0.01727 0.01811 0.01995 0.02209 0.02290 0.02392 0.02453 0.02486 0.02629 0.02724 0.02734 0.02788 0.02805 0.03484 0.03508 0.03869 0.04160 0.04293 0.04415 0.04455 0.04497 0.04517 0.04523 0.04558 0.04635 0.04652 0.04704 0.04729 0.04735 0.04788 0.04848 0.04914 0.05284 0.07336 0.07441 0.07964 0.08927 0.11255 0.11382 0.11490 0.11927 0.11947 0.12013 0.12025 0.12087 0.12263 0.12360 0.12446 0.12631 0.12666 0.12713 0.13051 0.13067 0.13428 0.14366 0.14946 0.14955 0.15418 0.15817 0.16123 0.16238 0.17503 0.17526 0.17571 0.18197 0.18566 0.18821 0.18999 0.19558 0.19664 0.19882 0.20189 0.22442 0.22984 0.23204 0.25155 0.26405 0.26959 0.27097 0.27343 0.27482 0.27599 0.31176 0.32815 0.33127 0.33344 0.33347 0.33360 0.33383 0.33566 0.33592 0.33686 0.33702 0.33975 0.34178 0.34228 0.34247 0.34401 0.34469 0.34471 0.34787 0.35019 0.35143 0.35254 0.35374 0.35438 0.35594 0.35732 0.35788 0.35917 0.35988 0.36323 0.39546 0.39705 0.40670 0.41454 0.42970 0.45351 0.48109 0.48474 0.49702 0.50588 0.58562 1.03940 Angle between quadratic step and forces= 69.59 degrees. 1 2 0.00020919 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.89791 2.90032 2.83340 1.93667 2.83383 2.05972 2.06146 2.70601 2.60740 2.70732 2.68806 2.68258 2.68137 2.92371 2.92544 2.92113 2.76985 2.81457 2.06243 2.06479 2.66672 2.05079 2.60190 2.05207 2.05922 2.05493 2.05491 2.59441 2.04914 2.04647 2.59642 2.04907 2.06429 2.06424 2.06550 2.06403 2.06560 2.06376 2.06424 2.06392 2.06547 2.54388 2.05315 2.66786 2.04793 2.04688 2.28634 2.66434 2.06070 1.95121 1.95655 1.85318 1.96048 1.86730 1.86739 1.94359 1.85319 1.84881 1.95629 1.96434 1.89097 2.09385 2.09038 2.09838 2.06434 2.15776 2.06109 2.08406 2.08154 2.11754 1.91595 1.91933 1.90331 1.91815 1.89786 1.90900 1.95951 1.85146 1.83709 1.96469 1.94888 1.89495 2.11517 2.08960 2.07842 2.11419 2.10580 2.06178 1.88912 1.89782 1.89825 1.92267 1.92101 1.93408 2.11242 2.07162 2.09913 2.09121 2.08834 2.10359 2.11280 2.07080 2.09957 1.93885 1.93890 1.90927 1.89492 1.88973 1.89088 1.93943 1.90758 1.93888 1.89164 1.89413 1.89095 1.93867 1.93828 1.91164 1.89312 1.89023 1.89061 2.14338 2.04635 2.09276 2.10319 2.09220 2.08765 2.09318 2.10003 2.08985 2.18500 2.07210 2.02600 3.13012 3.18079 3.14455 3.15740 -2.91697 1.23225 -0.77597 1.14692 -0.98705 -2.99527 -0.88647 -3.02044 1.25452 2.93996 -1.19046 0.81623 -1.12605 1.02672 3.03340 0.91805 3.07082 -1.20568 1.10210 -0.98650 -3.09423 -1.11221 3.08237 0.97464 3.12692 1.03832 -1.06941 1.20604 -1.89920 -3.00386 0.17408 -0.86707 2.31087 -3.06735 0.07411 0.03772 -3.10400 3.09406 -0.04748 -0.01109 3.13056 -0.03429 3.11702 3.10742 -0.02445 -3.11866 0.08103 0.02281 -3.06069 0.00428 -3.13153 3.13594 0.00013 0.00556 -3.14149 -3.12611 0.01002 3.13813 1.02682 -1.05985 -1.03262 3.13925 1.05259 1.06057 -1.05073 -3.13740 -1.02766 1.05919 -3.13835 -3.14080 -1.05395 1.03170 1.05324 3.14009 -1.05745 1.03251 3.14098 -1.05474 -3.13957 -1.03109 1.05638 -1.05723 1.05124 3.13871 0.92175 -2.23869 -1.17127 1.95148 3.02219 -0.13825 1.95434 -1.22728 -0.13355 2.96801 -2.27028 0.83128 -0.01993 3.13111 3.12161 -0.01054 -0.00190 -3.12592 3.08302 -0.04100 0.02313 -3.12799 -3.12433 0.00773 0.01578 3.14027 -3.12026 0.00423 3.11459 -0.01247 0.01405 -3.11301 -0.01783 3.14077 3.10624 -0.01835 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2.05315 2.66785 2.04792 2.04688 2.28634 2.66434 2.06069 1.95121 1.95658 1.85320 1.96044 1.86728 1.86740 1.94359 1.85320 1.84879 1.95630 1.96432 1.89099 2.09383 2.09039 2.09839 2.06434 2.15776 2.06109 2.08407 2.08155 2.11753 1.91596 1.91933 1.90330 1.91816 1.89785 1.90900 1.95945 1.85145 1.83711 1.96469 1.94890 1.89497 2.11517 2.08960 2.07842 2.11418 2.10580 2.06179 1.88912 1.89784 1.89823 1.92267 1.92103 1.93407 2.11242 2.07162 2.09914 2.09121 2.08834 2.10359 2.11280 2.07079 2.09958 1.93884 1.93889 1.90926 1.89493 1.88974 1.89089 1.93943 1.90756 1.93887 1.89165 1.89414 1.89096 1.93866 1.93827 1.91163 1.89313 1.89024 1.89062 2.14337 2.04635 2.09277 2.10320 2.09221 2.08765 2.09319 2.10003 2.08984 2.18499 2.07210 2.02601 3.13017 3.18077 3.14456 3.15744 -2.91700 1.23219 -0.77605 1.14692 -0.98707 -2.99531 -0.88652 -3.02051 1.25444 2.94006 -1.19039 0.81632 -1.12594 1.02679 3.03351 0.91814 3.07087 -1.20560 1.10196 -0.98665 -3.09436 -1.11234 3.08224 0.97452 3.12683 1.03822 -1.06949 1.20598 -1.89926 -3.00391 0.17404 -0.86709 2.31085 -3.06734 0.07410 0.03773 -3.10401 3.09405 -0.04749 -0.01109 3.13056 -0.03430 3.11702 3.10743 -0.02444 -3.11865 0.08105 0.02280 -3.06069 0.00428 -3.13152 3.13595 0.00014 0.00556 -3.14150 -3.12612 0.01001 3.13813 1.02682 -1.05985 -1.03261 3.13927 1.05260 1.06058 -1.05073 -3.13739 -1.02760 1.05926 -3.13828 -3.14075 -1.05390 1.03174 1.05330 3.14015 -1.05739 1.03249 3.14097 -1.05475 -3.13956 -1.03109 1.05638 -1.05723 1.05124 3.13871 0.92173 -2.23865 -1.17130 1.95151 3.02214 -0.13824 1.95420 -1.22738 -0.13363 2.96797 -2.27042 0.83119 -0.01993 3.13111 3.12160 -0.01054 -0.00190 -3.12593 3.08302 -0.04101 0.02313 -3.12799 -3.12434 0.00772 0.01578 3.14027 -3.12026 0.00423 3.11459 -0.01249 0.01401 -3.11307 -0.01782 3.14078 3.10625 -0.01834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000900 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.539772e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 1.5335 1.5348 1.4994 1.0248 1.4996 1.09 1.0909 1.432 1.3798 1.4327 1.4225 1.4196 1.4189 1.5472 1.5481 1.5458 1.4657 1.4894 1.0914 1.0926 1.4112 1.0852 1.3769 1.0859 1.0897 1.0874 1.0874 1.3729 1.0844 1.0829 1.374 1.0843 1.0924 1.0924 1.093 1.0922 1.0931 1.0921 1.0923 1.0922 1.093 1.3462 1.0865 1.4118 1.0837 1.0832 1.2099 1.4099 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 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 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 7 7 7 8 8 8 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 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 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 47 111.7958 112.102 106.1797 112.3275 106.9884 106.9933 111.3597 106.1802 105.9292 112.0869 112.5481 108.3445 119.9685 119.77 120.2286 118.2779 123.6305 118.0916 119.408 119.2637 121.3259 109.776 109.9695 109.0515 109.9021 108.7392 109.3779 112.2718 106.0807 105.2574 112.5682 111.6626 108.5724 121.1903 119.725 119.0847 121.134 120.6537 118.1316 108.2386 108.7368 108.7616 110.161 110.0659 110.8144 121.0327 118.695 120.2714 119.8176 119.6532 120.527 121.0547 118.6481 120.2965 111.0882 111.0906 109.3934 108.5709 108.2734 108.3396 111.1214 109.2961 111.0896 108.3831 108.5256 108.3433 111.0775 111.0554 109.5288 108.4675 108.3023 108.3241 122.8068 117.2475 119.9061 120.5041 119.8745 119.6138 119.9306 120.3227 119.7395 125.1915 118.7224 116.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 6 20 6 20 22 20 22 21 22 38 46 38 -1 -1 -2 179.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.2456 180.1694 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 1 1 25 25 26 26 3 3 27 27 4 4 28 28 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 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 8 8 8 8 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -167.1299 70.6028 -44.4598 65.7137 -56.5537 -171.6162 -50.7913 -173.0586 71.8788 168.4472 -68.2082 46.7663 -64.5181 58.8265 173.801 52.6004 175.945 -69.0805 63.1456 -56.5224 -177.2864 -63.7251 176.607 55.8429 179.1593 59.4913 -61.2727 69.101 -108.8161 -172.1086 9.9743 -49.6797 132.4032 -175.7463 4.2464 2.1612 -177.8462 177.2764 -2.7207 -0.6353 179.3677 -1.9649 178.5923 178.0421 -1.4008 -178.686 4.6429 1.3067 -175.3645 0.2453 -179.4235 179.6763 0.0075 0.3187 -179.9943 -179.113 0.5739 179.8015 58.8324 -60.7248 -59.165 179.8659 60.3087 60.7665 -60.2026 -179.7598 -58.8806 60.6872 -179.8141 -179.9547 -60.3869 59.1118 60.3462 179.914 -60.5873 59.1582 179.9648 -60.4319 -179.884 -59.0774 60.5259 -60.5749 60.2317 179.835 52.8123 -128.2672 -67.1086 111.8118 173.1585 -7.9211 111.9756 -70.3178 -7.6519 170.0547 -130.0775 47.6291 -1.1421 179.3992 178.8549 -0.6037 -0.1089 -179.1021 176.6439 -2.3493 1.3255 -179.2207 -179.0109 0.4429 0.9043 179.9242 -178.7776 0.2424 178.453 -0.7146 0.8051 -178.3624 -1.0215 179.9528 177.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 79 79 1601.1613626253 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 -0.0455577886 0.000000 1.533509 0.000000 2.505114 1.499596 0.000000 3.163302 2.538624 1.431959 0.000000 4.435826 3.837550 2.459022 1.432652 0.000000 7.281086 8.763231 9.694965 9.906796 10.939435 0.000000 1.534786 2.540671 3.857712 4.472485 5.831455 6.447823 0.000000 3.478902 2.491441 1.379777 2.437973 2.806569 10.541709 4.848204 0.000000 3.260617 2.972489 2.515974 1.422462 2.448491 9.383881 4.236096 3.760290 0.000000 1.499369 2.515951 3.045369 3.850140 4.824169 7.110880 2.520344 3.514190 4.290005 0.000000 5.038838 4.306696 2.808514 2.462696 1.419559 11.692719 6.517426 2.408935 3.747419 5.112192 0.000000 4.668054 3.800385 2.431443 2.831709 2.430937 11.525404 6.120189 1.411169 4.252698 4.574006 1.372904 0.000000 5.422988 4.997247 3.756281 2.460331 1.418919 11.388849 6.722033 4.225446 2.796292 5.890656 2.474450 3.730039 0.000000 7.560777 9.086029 9.815136 9.865306 10.746474 1.547161 6.994368 10.645119 9.340520 7.293255 11.511125 11.478519 11.059022 0.000000 8.008648 9.425507 10.436291 10.567621 11.667230 1.548078 7.003529 11.405151 9.871999 8.091137 12.541346 12.434676 12.036241 2.531996 0.000000 8.138387 9.595579 10.564470 10.929083 11.956366 1.545795 7.296621 11.280786 10.543339 7.776077 12.583703 12.287787 12.513663 2.533129 2.532836 0.000000 2.511299 3.859329 4.980978 5.365364 6.636767 5.004533 1.489405 5.983233 4.940624 3.049820 7.412108 7.145688 7.352043 5.530916 5.571985 5.956902 0.000000 4.500716 4.348067 3.766953 2.438125 2.810403 9.916416 5.392384 4.875472 1.376867 5.442280 4.229745 5.070773 2.411747 9.713525 10.324052 11.177837 5.870446 0.000000 5.452647 5.203770 4.259864 2.828954 2.431559 10.919113 6.544011 5.067582 2.421202 6.149899 3.731288 4.862318 1.373965 10.578139 11.418945 12.154449 7.027890 1.411769 0.000000 5.876290 7.338989 8.326040 8.619212 9.712309 1.465740 5.002227 9.175042 8.149401 5.757451 10.443115 10.215184 10.257181 2.454091 2.450076 2.457927 3.584082 8.800670 9.845447 0.000000 3.513207 4.870857 6.014926 6.534572 7.756763 4.084873 2.490604 6.852960 6.227589 3.585710 8.410919 8.029284 8.523869 4.827907 4.809201 4.814597 1.346162 7.160731 8.265793 2.619231 0.000000 4.743017 6.176342 7.223279 7.601691 8.751957 2.675575 3.817556 8.073714 7.190182 4.693900 9.457487 9.169750 9.388604 3.500068 3.490383 3.511465 2.446962 7.958459 9.036359 1.209880 1.409907 0.000000 2.114520 1.089958 2.160088 3.454003 4.618280 9.028469 2.816001 2.608320 4.040638 2.681284 4.815667 4.017897 5.883528 9.469998 9.740129 9.711664 4.217524 5.416245 6.213135 7.576515 5.009821 6.382970 0.000000 2.111849 1.090880 2.166425 2.805398 4.188627 8.954706 2.602031 3.294304 2.817930 3.414589 4.860745 4.516762 5.182761 9.348374 9.446454 9.872268 3.955576 4.142415 5.172136 7.536588 5.084309 6.378565 1.768181 0.000000 2.115336 2.794582 4.210480 5.094157 6.428077 6.724360 1.091390 4.973738 5.068980 2.703671 6.931113 6.327868 7.455043 7.423140 7.332354 7.370657 2.158043 6.309392 7.409123 5.259933 2.644361 4.051797 2.629559 2.961437 0.000000 2.105241 2.608195 3.948808 4.410629 5.832809 7.036328 1.092641 5.083883 3.950978 3.415134 6.647571 6.347102 6.635473 7.613800 7.387626 7.983373 2.147943 5.063187 6.324041 5.631014 3.265922 4.494620 3.013252 2.202487 1.773309 0.000000 3.671987 2.687097 2.136917 3.422585 3.891680 10.592947 4.878913 1.085229 4.647202 3.519977 3.383592 2.158238 5.310566 10.808807 11.496997 11.205449 6.080767 5.849226 6.130830 9.199795 6.798710 8.071222 2.343293 3.550882 4.762872 5.203167 0.000000 2.818156 2.651362 2.782497 2.185792 3.442386 8.778128 3.458146 4.149834 1.085909 4.110315 4.639375 4.920795 3.880229 8.879297 9.169497 9.944836 4.194493 2.117754 3.392760 7.510645 5.522644 6.520487 3.708891 2.215568 4.330577 3.000489 4.862091 0.000000 2.111453 2.757752 3.464416 4.541053 5.514702 7.417896 2.767505 3.669364 5.098713 1.089690 5.614684 4.833157 6.699937 7.762575 8.423382 7.905955 3.464809 6.337534 7.048828 6.038291 3.748026 4.941601 2.469568 3.672953 2.498415 3.689935 3.343021 4.851967 0.000000 2.116142 2.710880 2.656608 3.373694 4.090036 7.903338 3.450844 2.888510 4.081138 1.087421 4.223669 3.722918 5.186010 7.919040 8.931190 8.584901 4.001157 5.155125 5.632194 6.613408 4.601019 5.616429 2.974678 3.717515 3.701859 4.208925 3.054796 4.182718 1.785137 0.000000 2.116451 3.447815 3.995565 4.579840 5.510548 6.137029 2.711044 4.529721 4.809831 1.087411 5.893495 5.484183 6.420631 6.249418 7.194382 6.806280 2.661010 5.816876 6.551528 4.839717 2.967867 3.864055 3.682831 4.213135 3.000628 3.709718 4.580103 4.584678 1.784095 1.790339 0.000000 6.079993 5.390803 3.892849 3.438830 2.160827 12.542520 7.571350 3.397015 4.606700 6.068995 1.084359 2.135794 2.690591 12.269977 13.418472 13.434699 8.410864 4.848719 4.059765 11.336732 9.394178 10.391007 5.879929 5.929770 7.996739 7.709321 4.283124 5.571906 6.577343 5.117793 6.793469 0.000000 5.521099 4.653266 3.403542 3.914474 3.415685 12.262206 6.948002 2.162483 5.335414 5.240995 2.137296 1.082945 4.609231 12.217003 13.239380 12.934412 7.984838 6.128142 5.826565 10.957860 8.773077 9.916921 4.676781 5.414736 7.038387 7.236947 2.474517 5.987567 5.346435 4.365028 6.147886 2.469614 0.000000 6.396261 5.951013 4.616179 3.436710 2.159710 12.256942 7.744305 4.844068 3.880559 6.727358 2.689529 4.057673 1.084321 11.844723 12.947416 13.363922 8.355165 3.399481 2.136980 11.162234 9.490497 10.324303 6.773420 6.194508 8.448553 7.698027 5.909674 4.964213 7.512628 5.924691 7.246003 2.449302 4.754346 0.000000 7.311143 8.844016 9.482594 9.582483 10.386461 2.191619 6.915326 10.201983 9.199790 6.842220 11.046209 10.976000 10.748762 1.092377 3.493100 2.779068 5.522654 9.617107 10.389026 2.725602 4.789218 3.585016 9.190613 9.228823 7.300657 7.653033 10.340346 8.828493 7.294539 7.389908 5.764438 11.768424 11.652366 11.485580 0.000000 7.213379 8.718149 9.386344 9.298251 10.157926 2.191630 6.702209 10.302049 8.666410 7.096866 11.016737 11.095259 10.364471 1.092351 2.774077 3.493240 5.236209 8.927902 9.791711 2.721187 4.787160 3.571887 9.214498 8.914167 7.275595 7.224215 10.565475 8.223291 7.692350 7.675757 6.089106 11.759920 11.893776 11.151163 1.773858 0.000000 8.651069 10.175872 10.890681 10.907089 11.756759 2.170584 8.072810 11.717153 10.355262 8.371287 12.529003 12.524433 12.016000 1.093015 2.764060 2.762930 6.602477 10.665382 11.503541 3.397699 5.878439 4.518486 10.562472 10.426873 8.491892 8.668640 11.886467 9.904265 8.832675 8.975723 7.319412 13.261018 13.255509 12.775716 1.771079 1.771797 0.000000 7.688018 9.076278 10.043090 10.050659 11.140975 2.192745 6.711721 11.096508 9.244773 7.925773 12.104049 12.095477 11.415824 2.775133 1.092240 3.493256 5.280081 9.597901 10.707178 2.717669 4.767885 3.562243 9.495668 9.018265 7.181339 6.981687 11.278288 8.540217 8.367879 8.730393 7.068641 12.970286 12.956259 12.332326 3.784080 2.569247 3.111771 0.000000 9.046765 10.481393 11.456141 11.549074 12.607736 2.170181 8.080592 12.414778 10.839270 9.077851 13.485930 13.410122 12.925147 2.762535 1.093068 2.761633 6.636834 11.226819 12.284711 3.394137 5.862664 4.510483 10.806306 10.515210 8.412050 8.469587 12.518289 10.166411 9.421141 9.884090 8.144539 14.335102 14.207540 13.808901 3.767275 3.109444 2.543872 1.772236 0.000000 8.088556 9.434311 10.560196 10.791833 11.971356 2.192234 6.931180 11.526250 10.107886 8.239550 12.828265 12.638443 12.421263 3.492669 1.092093 2.778053 5.593009 10.653406 11.819035 2.719034 4.756628 3.568520 9.663145 9.398749 7.141316 7.262458 11.544618 9.323971 8.460066 9.159267 7.418845 13.753254 13.433641 13.373808 4.347268 3.782773 3.768418 1.773033 1.771672 0.000000 7.916885 9.375500 10.269126 10.692420 11.654307 2.190254 7.225988 10.874701 10.438740 7.363213 12.178276 11.833811 12.264606 2.778472 3.493473 1.092349 5.956252 11.118036 12.016120 2.728820 4.775407 3.596118 9.443633 9.768034 7.246258 8.026954 10.761280 9.917029 7.449466 8.111090 6.373692 12.998228 12.415074 13.072111 2.577172 3.787585 3.112241 4.347099 3.766367 3.786548 0.000000 8.219130 9.607026 10.689020 11.151835 12.257997 2.189848 7.231929 11.401235 10.775062 7.925188 12.870455 12.491644 12.892012 3.493083 2.776678 1.092177 5.982581 11.495954 12.542555 2.725723 4.761983 3.589160 9.633999 9.833546 7.181220 7.877228 11.249519 10.099573 7.936247 8.816292 7.036731 13.769455 13.128272 13.784087 3.787318 4.346064 3.767133 3.785703 3.110069 2.574584 1.772542 0.000000 9.162860 10.635712 11.573959 11.882553 12.877311 2.171108 8.337591 12.300523 11.457092 8.797541 13.525867 13.273807 13.373150 2.765635 2.765684 1.093001 6.965255 12.020373 12.974513 3.401429 5.867994 4.528061 10.780992 10.901433 8.446188 8.996709 12.250291 10.874297 8.960024 9.571494 7.802988 14.350707 13.922899 14.202197 3.115410 3.769189 2.544913 3.769555 2.543823 3.114960 1.771368 1.771472 0.000000 2.936563 4.265289 5.210798 5.301894 6.520920 4.912899 2.209189 6.337862 4.639340 3.615373 7.455152 7.388402 7.038564 5.243784 5.343098 6.085517 1.086482 5.356953 6.542091 3.631404 2.109744 2.708630 4.841884 4.245992 3.107046 2.520922 6.605385 3.906711 4.254727 4.398424 3.161568 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:-.7639,-1.0507,-.515;-2.0935,-1.546,-1.097;-3.2576,-1.076,-.2767;-3.6071,.3125,-.2606;-4.6662,.7358,.6064;6.2708,.5567,.4563;.3974,-1.2476,-1.4989;-3.9615,-1.9785,.4939;-2.9605,1.297,-1.0582;-.4789,-1.6495,.8298;-5.3586,-.2294,1.3836;-5.0256,-1.5599,1.3207;-5.0096,2.1114,.6614;6.0024,1.616,1.5515;6.9075,1.2333,-.782;7.2155,-.5386,1.0014;1.6297,-.5305,-1.0683;-3.3206,2.6237,-.9821;-4.3477,3.0385,-.1068;4.9985,-.0525,.0579;2.7439,-1.1709,-.6675;3.9461,-.5447,-.2798;-2.0256,-2.6334,-1.1269;-2.1278,-1.1758,-2.1225;.5465,-2.3258,-1.5787;.0283,-.8754,-2.4575;-3.6963,-3.0305,.4675;-2.2045,1.0124,-1.7839;-.3758,-2.7274,.7083;-1.3092,-1.4251,1.4952;.4474,-1.2267,1.2116;-6.1645,.1024,2.0287;-5.5676,-2.2909,1.9078;-5.8127,2.4207,1.321;5.5491,1.1615,2.4353;5.3376,2.4012,1.1844;6.9474,2.0772,1.8497;6.2557,2.0124,-1.1835;7.8569,1.6923,-.4946;7.1032,.5041,-1.5711;6.7833,-1.0306,1.8757;7.4166,-1.2971,.2417;8.1663,-.0873,1.2965;1.6186,.5546,-1.123;-2.8243,3.3546,-1.6098;-4.6204,4.0855,-.0563;2.7425,-2.2611,-.6455;-.8713,-.041,-.3766; 0.5571047 0.0873297 0.0819567 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= 1.07D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.99D-07 NBFU= 635 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= 649 648 648 649 649 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.636371204834 -870.636371205 1 8.665094713074e+02 -5.200723587623e+03 1.862461940274e+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. 14956 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= 700000000 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 67.76% of shell-pairs survive, threshold= 0.20 IRatSp=68. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.39D-14 1.00D-09 XBig12= 3.78D+02 9.32D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.39D-14 1.00D-09 XBig12= 9.19D+01 1.35D+00. 144 vectors produced by pass 2 Test12= 4.39D-14 1.00D-09 XBig12= 1.27D+00 1.19D-01. 144 vectors produced by pass 3 Test12= 4.39D-14 1.00D-09 XBig12= 5.01D-03 6.79D-03. 144 vectors produced by pass 4 Test12= 4.39D-14 1.00D-09 XBig12= 1.11D-05 2.00D-04. 112 vectors produced by pass 5 Test12= 4.39D-14 1.00D-09 XBig12= 1.24D-08 6.94D-06. 27 vectors produced by pass 6 Test12= 4.39D-14 1.00D-09 XBig12= 1.41D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 4.39D-14 1.00D-09 XBig12= 1.89D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 862 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.790 6.250 264.920 -14.736 -10.646 196.016 455.706 14.430 442.981 -30.344 -23.932 320.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84254.500S 2024-12-24T01:12:43.000 -14.57980 -10.37672 -10.37501 -10.36230 -10.32782 -10.31830 -10.31396 -10.31293 -10.30520 -10.30460 -10.30059 -10.29554 -10.29544 -10.29528 -10.29218 -10.29050 -10.28737 -10.27874 -10.26761 -10.24580 -10.24458 -10.24299 -1.15510 -1.00421 -0.95771 -0.94715 -0.92475 -0.91967 -0.89030 -0.87456 -0.86575 -0.85070 -0.82287 -0.81210 -0.77312 -0.77191 -0.75229 -0.74267 -0.73847 -0.71362 -0.69078 -0.67961 -0.66302 -0.65499 -0.64013 -0.63208 -0.61879 -0.61196 -0.58799 -0.57786 -0.57020 -0.56464 -0.55495 -0.55438 -0.55272 -0.54898 -0.53944 -0.53409 -0.52764 -0.52733 -0.51912 -0.51297 -0.51150 -0.49255 -0.47986 -0.47726 -0.46156 -0.45730 -0.45192 -0.45118 -0.45025 -0.44883 -0.42943 -0.42563 -0.41079 -0.36932 -0.36738 -0.35287 -0.34336 -0.17784 -0.16524 -0.14025 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3.45798 3.47016 3.48375 3.51819 3.53341 3.56909 3.64129 3.65369 3.68361 3.68625 3.69034 3.70078 3.71231 3.71640 3.72602 3.74800 3.74958 3.77634 3.85075 3.92639 3.93131 3.94942 4.01023 4.10093 4.12579 4.19147 4.20272 4.20644 4.28919 4.29579 4.50339 4.53267 4.57627 4.71249 4.72479 23.39546 23.43153 23.67294 23.69292 23.73718 23.74142 23.74245 23.79759 23.80643 23.84920 23.85495 23.88126 23.88441 23.89215 23.92973 23.99133 24.00814 24.07224 24.08104 24.08377 25.04064 35.30503 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 -0.103648 -0.455039 0.614300 0.133073 0.028885 0.620982 -0.808734 -0.017829 -0.537009 -0.394634 0.090892 -0.601446 0.169444 -0.521565 -0.519787 -0.531273 0.202257 -0.280868 -0.288769 -0.010222 -0.469147 0.161531 0.203302 0.203719 0.211948 0.212165 0.127981 0.142683 0.199753 0.225345 0.215961 0.147804 0.154611 0.144937 0.148637 0.146985 0.157050 0.148488 0.156523 0.154103 0.151555 0.154686 0.157515 0.161457 0.146354 0.153169 0.159650 0.332224 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 0.228576 -0.048018 0.614300 0.133073 0.028885 0.620982 -0.384622 0.110153 -0.394326 0.246425 0.238696 -0.446835 0.314381 -0.068894 -0.060673 -0.067517 0.363714 -0.134514 -0.135600 -0.010222 -0.309497 0.161531 1.00000 -9.89526888e-01 -1.06860431e+00 -2.42549291e-01 3.52790050e+02 6.25038315e+00 2.64919677e+02 -1.47358271e+01 -1.06460000e+01 1.96016351e+02 -2.4646 -1.2765 -0.0007 0.0001 0.0002 3.6496 7.5686 14.8812 24.1429 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 7.2428 14.8764 24.1329 39.0456 54.8665 64.8550 80.9146 89.1097 148.9485 157.7846 168.2207 180.6601 204.9994 228.3220 234.5724 258.2343 285.5055 289.9795 290.2018 321.1982 335.3712 358.5566 365.1405 394.1920 403.4839 420.3501 441.5127 463.4601 475.3247 479.8238 507.2338 523.9945 537.3869 571.8370 579.9731 592.9710 609.4812 651.5053 693.4202 725.2544 749.5366 779.6546 802.4907 809.0141 823.3716 841.8136 848.5921 873.6434 876.1119 890.1220 935.4937 936.2418 937.0102 945.4030 956.5871 976.2624 979.9995 984.3229 1004.8824 1014.1969 1044.2534 1049.9662 1051.1021 1054.9300 1071.5600 1084.9625 1108.2920 1136.8805 1146.8745 1173.6574 1179.3705 1202.4851 1207.8162 1217.6295 1220.9387 1240.8812 1247.1822 1269.6854 1289.9498 1294.2782 1312.4560 1323.8018 1341.4301 1358.4983 1384.1216 1397.2318 1403.7154 1405.5655 1409.4838 1422.0071 1428.3710 1438.0934 1441.7625 1460.6488 1477.5169 1480.0487 1488.0325 1488.6888 1488.9690 1494.0637 1501.0564 1504.4082 1504.5491 1504.8945 1516.8047 1524.4696 1548.2200 1613.3901 1637.4474 1662.0726 1676.4753 2307.3784 3028.3364 3029.1342 3033.8826 3055.0328 3071.0329 3073.9980 3100.0141 3100.6597 3102.9583 3103.7748 3106.2116 3107.4224 3109.2308 3112.6741 3128.0608 3143.7522 3153.3680 3161.5718 3162.2732 3173.3541 3176.6231 3176.7112 3184.1140 3198.2492 3198.9952 3406.6738 2.8190 4.6935 4.3357 3.1677 4.0285 3.6716 3.1867 3.6822 2.6294 3.9655 3.5990 4.0401 3.2279 1.0141 1.3886 3.0295 2.0218 1.0560 1.1113 3.1021 3.2907 2.6364 2.5203 2.9817 2.9697 3.2868 3.2932 2.0888 3.2809 3.5555 4.7249 4.8550 4.0676 4.5984 4.8762 4.3573 4.3399 3.6587 4.0147 4.5809 1.3045 2.7278 5.0641 1.6503 2.1079 2.8855 2.5203 2.2561 1.7010 4.1473 1.7200 1.8188 1.8507 1.7165 1.8534 1.3460 1.1982 1.1305 1.3317 1.3290 3.2517 2.9277 1.3870 1.3960 2.5197 1.7421 2.3438 2.4666 1.5880 1.3815 1.4204 1.3635 1.1995 2.4909 2.5415 1.8373 1.4110 1.6191 2.3412 1.7864 1.3919 1.3503 1.2657 1.3497 4.0550 3.4372 1.1916 1.1946 1.2963 1.2061 1.9001 1.2007 1.2464 1.1846 1.9471 1.0466 1.1188 1.0428 1.0428 2.1480 1.0689 1.0481 1.0830 1.0474 1.0734 1.0662 3.1733 6.7033 4.8176 5.8311 5.3023 11.9148 1.0334 1.0335 1.0345 1.0602 1.0332 1.0589 1.1032 1.1032 1.0883 1.1038 1.1022 1.1032 1.1032 1.1066 1.1072 1.0877 1.0899 1.1018 1.0943 1.0890 1.1054 1.0920 1.0927 1.0965 1.0971 1.0769 0.0001 0.0006 0.0015 0.0028 0.0071 0.0091 0.0123 0.0172 0.0344 0.0582 0.0600 0.0777 0.0799 0.0311 0.0450 0.1190 0.0971 0.0523 0.0551 0.1886 0.2181 0.1997 0.1980 0.2730 0.2849 0.3422 0.3782 0.2643 0.4367 0.4823 0.7162 0.7854 0.6921 0.8859 0.9664 0.9027 0.9498 0.9150 1.1374 1.4197 0.4318 0.9769 1.9215 0.6364 0.8420 1.2048 1.0693 1.0145 0.7693 1.9360 0.8869 0.9393 0.9574 0.9039 0.9992 0.7558 0.6780 0.6453 0.7923 0.8054 2.0892 1.9017 0.9029 0.9154 1.7047 1.2082 1.6962 1.8784 1.2306 1.1212 1.1640 1.1617 1.0310 2.1759 2.2321 1.6668 1.2931 1.5379 2.2953 1.7631 1.4127 1.3943 1.3419 1.4676 4.5771 3.9536 1.3833 1.3905 1.5173 1.4369 2.2840 1.4630 1.5265 1.4891 2.5045 1.3507 1.4596 1.3617 1.3621 2.8251 1.4190 1.3977 1.4443 1.3976 1.4550 1.4598 4.4816 10.2806 7.6105 9.4908 8.7803 37.3744 5.5839 5.5874 5.6103 5.8301 5.7410 5.8954 6.2463 6.2489 6.1737 6.2652 6.2659 6.2766 6.2838 6.3172 6.3831 6.3334 6.3854 6.4887 6.4475 6.4610 6.5723 6.4926 6.5275 6.6080 6.6152 7.3636 0.0488 0.6150 0.0645 1.0780 0.0477 1.0961 3.3593 1.2610 1.2540 1.1928 0.1724 3.4866 5.1305 0.0003 1.0171 5.8884 5.1435 0.0484 0.3387 7.0264 0.8637 0.7186 0.1242 0.8232 1.3079 4.8438 2.5998 0.5307 1.4930 7.2789 3.2718 1.5786 2.0236 0.6402 0.4689 1.3127 2.3099 1.3911 1.1200 3.0176 3.9311 34.4227 5.3213 59.5531 35.0154 142.1280 10.6006 55.2658 3.8515 27.8977 1.2618 1.7952 0.6843 4.2481 7.7864 3.7477 0.0028 43.5881 0.7360 0.1916 2.1281 7.6379 0.4861 1.1269 0.3029 5.3445 2.2181 7.1028 3.2611 31.4983 3.2262 4.7193 1.6969 3.1367 5.6531 3.6913 26.9926 2.1655 28.4289 1.9278 48.2194 9.4615 0.6121 15.0149 6.3810 0.5002 6.7091 10.5437 18.3860 187.2517 12.5859 0.0287 10.2773 12.0973 0.8864 0.0169 4.5382 0.0427 0.0784 1.7263 11.2629 11.5274 7.5593 11.5320 35.8665 8.8922 12.6222 12.7422 1.3682 0.1694 184.4074 326.1239 18.5234 18.8792 20.3082 11.5865 2.0650 8.1259 2.0529 2.5763 16.8761 4.1674 47.5055 31.0964 30.7817 1.5992 4.5577 21.6043 3.5605 0.8126 7.0994 0.1382 0.1481 0.9094 8.5308 4.2119 2.5452 62.3582 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.03 -0.00 -0.03 0.00 0.00 -0.03 -0.02 -0.01 -0.02 0.04 -0.01 0.15 -0.15 0.12 -0.19 -0.04 -0.08 0.02 0.20 0.00 0.02 -0.01 -0.01 0.02 0.05 -0.01 -0.00 0.06 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.04 -0.00 0.04 -0.02 0.00 0.03 -0.04 -0.00 0.04 -0.01 0.01 -0.01 -0.05 -0.01 0.03 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Gaussian 16 24-Dec-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 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.0639,-.4937,.6799;2.3468,-.1683,1.4544;3.1725,.8576,.7372;2.7078,2.2086,.6392;3.479,3.1373,-.1324;-5.4807,-3.0402,-1.2431;.068,-1.2888,1.5352;4.3577,.4854,.1367;1.5214,2.681,1.2658;1.3506,-1.1632,-.6307;4.6898,2.7063,-.7352;5.1296,1.4134,-.5942;3.022,4.4737,-.2684;-5.6757,-2.019,-2.3889;-6.5557,-2.8149,-.1521;-5.5855,-4.48,-1.7957;-1.2775,-1.374,.9022;1.1079,3.9857,1.1153;1.8585,4.8895,.3325;-4.1563,-2.8433,-.6469;-1.7909,-2.5264,.4324;-3.0683,-2.6704,-.1466;2.8782,-1.1127,1.5722;2.0239,.1692,2.4402;.5199,-2.2697,1.6921;.0304,-.7656,2.4937;4.7073,-.5382,.2248;.9458,2.0338,1.9207;1.8343,-2.1182,-.4272;2.0115,-.5246,-1.212;.411,-1.3249,-1.1538;5.2691,3.4213,-1.3088;6.0609,1.0967,-1.0472;3.6135,5.1682,-.8546;-4.9248,-2.1568,-3.1702;-5.6074,-.9939,-2.0177;-6.6638,-2.1582,-2.8349;-6.5,-1.8018,.2521;-7.548,-2.9582,-.5877;-6.4357,-3.5236,.67;-4.833,-4.6606,-2.5667;-5.4497,-5.2164,-1.0006;-6.5734,-4.6305,-2.2384;-1.8669,-.4622,.8617;.2085,4.3278,1.6138;1.5213,5.9129,.2218;-1.1932,-3.4353,.5073;.6232,.4065,.4663; 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 CONF53 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 1601.1613626253 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 -0.0455577886 0.000000 1.533509 0.000000 2.505114 1.499596 0.000000 3.163302 2.538624 1.431959 0.000000 4.435826 3.837550 2.459022 1.432652 0.000000 7.281086 8.763231 9.694965 9.906796 10.939435 0.000000 1.534786 2.540671 3.857712 4.472485 5.831455 6.447823 0.000000 3.478902 2.491441 1.379777 2.437973 2.806569 10.541709 4.848204 0.000000 3.260617 2.972489 2.515974 1.422462 2.448491 9.383881 4.236096 3.760290 0.000000 1.499369 2.515951 3.045369 3.850140 4.824169 7.110880 2.520344 3.514190 4.290005 0.000000 5.038838 4.306696 2.808514 2.462696 1.419559 11.692719 6.517426 2.408935 3.747419 5.112192 0.000000 4.668054 3.800385 2.431443 2.831709 2.430937 11.525404 6.120189 1.411169 4.252698 4.574006 1.372904 0.000000 5.422988 4.997247 3.756281 2.460331 1.418919 11.388849 6.722033 4.225446 2.796292 5.890656 2.474450 3.730039 0.000000 7.560777 9.086029 9.815136 9.865306 10.746474 1.547161 6.994368 10.645119 9.340520 7.293255 11.511125 11.478519 11.059022 0.000000 8.008648 9.425507 10.436291 10.567621 11.667230 1.548078 7.003529 11.405151 9.871999 8.091137 12.541346 12.434676 12.036241 2.531996 0.000000 8.138387 9.595579 10.564470 10.929083 11.956366 1.545795 7.296621 11.280786 10.543339 7.776077 12.583703 12.287787 12.513663 2.533129 2.532836 0.000000 2.511299 3.859329 4.980978 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9.036359 1.209880 1.409907 0.000000 2.114520 1.089958 2.160088 3.454003 4.618280 9.028469 2.816001 2.608320 4.040638 2.681284 4.815667 4.017897 5.883528 9.469998 9.740129 9.711664 4.217524 5.416245 6.213135 7.576515 5.009821 6.382970 0.000000 2.111849 1.090880 2.166425 2.805398 4.188627 8.954706 2.602031 3.294304 2.817930 3.414589 4.860745 4.516762 5.182761 9.348374 9.446454 9.872268 3.955576 4.142415 5.172136 7.536588 5.084309 6.378565 1.768181 0.000000 2.115336 2.794582 4.210480 5.094157 6.428077 6.724360 1.091390 4.973738 5.068980 2.703671 6.931113 6.327868 7.455043 7.423140 7.332354 7.370657 2.158043 6.309392 7.409123 5.259933 2.644361 4.051797 2.629559 2.961437 0.000000 2.105241 2.608195 3.948808 4.410629 5.832809 7.036328 1.092641 5.083883 3.950978 3.415134 6.647571 6.347102 6.635473 7.613800 7.387626 7.983373 2.147943 5.063187 6.324041 5.631014 3.265922 4.494620 3.013252 2.202487 1.773309 0.000000 3.671987 2.687097 2.136917 3.422585 3.891680 10.592947 4.878913 1.085229 4.647202 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6.536738 5.558388 6.466070 5.245842 4.919271 4.854253 6.157459 3.069099 7.965903 9.738567 0.000000 1.024841 2.068286 2.603038 2.760967 3.996369 7.215223 2.079665 3.749835 2.572827 2.048557 4.823887 4.737768 4.778715 7.328748 7.892822 8.218428 2.640670 3.669669 4.652000 5.885876 3.798781 4.844626 2.935356 2.432037 2.945448 2.415756 4.198900 2.206259 2.939300 2.368757 2.380607 5.815888 5.686458 5.775799 7.111552 6.852093 8.400908 7.460662 8.899403 8.081831 8.040228 8.405262 9.191205 2.666716 4.106715 5.584502 4.249787 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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:-.7639,-1.0507,-.515;-2.0935,-1.546,-1.097;-3.2576,-1.076,-.2767;-3.6071,.3125,-.2606;-4.6662,.7358,.6064;6.2708,.5567,.4563;.3974,-1.2476,-1.4989;-3.9615,-1.9785,.4939;-2.9605,1.297,-1.0582;-.4789,-1.6495,.8298;-5.3586,-.2294,1.3836;-5.0256,-1.5599,1.3207;-5.0096,2.1114,.6614;6.0024,1.616,1.5515;6.9075,1.2333,-.782;7.2155,-.5386,1.0014;1.6297,-.5305,-1.0683;-3.3206,2.6237,-.9821;-4.3477,3.0385,-.1068;4.9985,-.0525,.0579;2.7439,-1.1709,-.6675;3.9461,-.5447,-.2798;-2.0256,-2.6334,-1.1269;-2.1278,-1.1758,-2.1225;.5465,-2.3258,-1.5787;.0283,-.8754,-2.4575;-3.6963,-3.0305,.4675;-2.2045,1.0124,-1.7839;-.3758,-2.7274,.7083;-1.3092,-1.4251,1.4952;.4474,-1.2267,1.2116;-6.1645,.1024,2.0287;-5.5676,-2.2909,1.9078;-5.8127,2.4207,1.321;5.5491,1.1615,2.4353;5.3376,2.4012,1.1844;6.9474,2.0772,1.8497;6.2557,2.0124,-1.1835;7.8569,1.6923,-.4946;7.1032,.5041,-1.5711;6.7833,-1.0306,1.8757;7.4166,-1.2971,.2417;8.1663,-.0873,1.2965;1.6186,.5546,-1.123;-2.8243,3.3546,-1.6098;-4.6204,4.0855,-.0563;2.7425,-2.2611,-.6455;-.8713,-.041,-.3766; 0.5571047 0.0873297 0.0819567 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= 1.07D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.99D-07 NBFU= 635 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= 649 648 648 649 649 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.636371204879 -870.636371205 1 8.665094700946e+02 -5.200723588751e+03 1.862461942614e+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. PT511.900S 2024-12-24T01:13:50.000 -14.57980 -10.37672 -10.37501 -10.36230 -10.32782 -10.31830 -10.31396 -10.31293 -10.30520 -10.30460 -10.30059 -10.29554 -10.29544 -10.29528 -10.29218 -10.29050 -10.28737 -10.27874 -10.26761 -10.24580 -10.24458 -10.24299 -1.15510 -1.00421 -0.95771 -0.94715 -0.92475 -0.91967 -0.89030 -0.87456 -0.86575 -0.85070 -0.82287 -0.81210 -0.77312 -0.77191 -0.75229 -0.74267 -0.73847 -0.71362 -0.69078 -0.67961 -0.66302 -0.65499 -0.64013 -0.63208 -0.61879 -0.61196 -0.58799 -0.57786 -0.57020 -0.56464 -0.55495 -0.55438 -0.55272 -0.54898 -0.53944 -0.53409 -0.52764 -0.52733 -0.51912 -0.51297 -0.51150 -0.49255 -0.47986 -0.47726 -0.46156 -0.45730 -0.45192 -0.45118 -0.45025 -0.44883 -0.42943 -0.42563 -0.41079 -0.36932 -0.36738 -0.35287 -0.34336 -0.17784 -0.16523 -0.14025 -0.12661 -0.11600 -0.10846 -0.09986 -0.09002 -0.08409 -0.07746 -0.07377 -0.07176 -0.06924 -0.06432 -0.05832 -0.05210 -0.04978 -0.04515 -0.04311 -0.04059 -0.03795 -0.03540 -0.03355 -0.03111 -0.03045 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2.29533 2.30281 2.31641 2.32358 2.32435 2.33395 2.33991 2.36229 2.36603 2.37651 2.38929 2.39774 2.40851 2.41184 2.42213 2.42390 2.43476 2.44733 2.45690 2.46087 2.46330 2.46578 2.46903 2.47259 2.47977 2.48901 2.50450 2.50833 2.53720 2.53971 2.54830 2.55066 2.56812 2.57451 2.58882 2.59017 2.59237 2.59708 2.60849 2.61065 2.62231 2.62596 2.63578 2.63825 2.64927 2.65663 2.65725 2.65970 2.66297 2.66802 2.67506 2.69014 2.69741 2.71114 2.71375 2.72961 2.73453 2.74092 2.74942 2.76508 2.78408 2.79200 2.79553 2.81034 2.81624 2.81978 2.82312 2.83760 2.84850 2.86193 2.86599 2.88189 2.90640 2.92736 2.93399 2.95511 2.95770 2.95798 2.97383 2.98601 3.00863 3.02113 3.04525 3.06400 3.09893 3.10474 3.10844 3.11559 3.15028 3.17459 3.17952 3.23997 3.26997 3.28307 3.29907 3.34199 3.35148 3.36038 3.38003 3.41377 3.43918 3.45798 3.47016 3.48375 3.51819 3.53341 3.56909 3.64129 3.65369 3.68361 3.68625 3.69034 3.70078 3.71231 3.71640 3.72602 3.74800 3.74958 3.77634 3.85075 3.92639 3.93131 3.94942 4.01023 4.10093 4.12579 4.19147 4.20272 4.20644 4.28919 4.29579 4.50339 4.53267 4.57627 4.71249 4.72479 23.39546 23.43153 23.67294 23.69292 23.73718 23.74142 23.74245 23.79759 23.80643 23.84920 23.85495 23.88126 23.88441 23.89215 23.92973 23.99133 24.00814 24.07224 24.08104 24.08377 25.04064 35.30503 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 -0.103647 -0.455039 0.614300 0.133073 0.028885 0.620982 -0.808734 -0.017828 -0.537009 -0.394634 0.090892 -0.601446 0.169443 -0.521565 -0.519786 -0.531272 0.202258 -0.280868 -0.288769 -0.010223 -0.469147 0.161532 0.203302 0.203720 0.211948 0.212165 0.127981 0.142683 0.199753 0.225345 0.215961 0.147804 0.154611 0.144937 0.148637 0.146985 0.157050 0.148488 0.156523 0.154103 0.151555 0.154686 0.157515 0.161457 0.146354 0.153169 0.159650 0.332224 1.00000 -2.5151 -2.7161 -0.6165 3.7528 -64.1622 -107.0009 -124.0714 1.4244 -4.5326 0.0013 34.2493 -8.5894 -25.6599 1.4244 -4.5326 0.0013 109.1701 -5.8978 -4.8897 -51.0030 55.6771 96.8429 -11.9800 -8.6328 -6.2961 8.1874 -12511.3480 -1690.2765 -898.9400 127.1359 -281.4409 -85.1851 -23.2072 1.5269 2.7652 -2562.7721 -2608.0601 -454.5912 28.5111 -25.5428 20.9932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction terbinafine CONF53 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6363712 RMSD=6.313e-09 Dipole=1.3636483,-0.3436382,0.449761 Quadrupole=16.8451071,2.2831139,-19.128221,14.35586,2.3487934,0.0330657 PG=C01 [X(C21H26N1)] 0 1.0638752764 -0.4937162681 0.6798829875 0 2.3468008054 -0.1683460619 1.4544066659 0 3.1724702081 0.8576327143 0.737170839 0 2.7078155461 2.2085578156 0.6391718543 0 3.4789876063 3.1372643474 -0.1323782704 0 -5.4807195601 -3.0402092216 -1.2431001966 0 0.067965096 -1.2887862504 1.5352154974 0 4.3576635967 0.4854070508 0.1367135355 0 1.5214322357 2.6810205583 1.2658079297 0 1.3505673994 -1.163210233 -0.6307247688 0 4.6897861346 2.7063135029 -0.7352017276 0 5.1296056468 1.4134292012 -0.5942294907 0 3.0220484919 4.4736931004 -0.2683782969 0 -5.6756726297 -2.018999466 -2.3888884762 0 -6.5557131965 -2.8149326886 -0.1521449611 0 -5.5854819381 -4.4800455146 -1.7957111619 0 -1.2775473179 -1.374012742 0.9022392478 0 1.1079305227 3.9856739213 1.1152808702 0 1.8584928897 4.8895202197 0.3324589064 0 -4.1562771368 -2.8432829952 -0.6468907745 0 -1.7909040866 -2.5263569022 0.4324322409 0 -3.0683271441 -2.6704220114 -0.1465963213 0 2.8782089766 -1.112660365 1.5722371028 0 2.0239094672 0.1692404234 2.4402038591 0 0.5199429248 -2.2697219178 1.6921031658 0 0.0303836008 -0.7656057727 2.4937214211 0 4.7072871552 -0.5381740501 0.2248461184 0 0.9457946826 2.0337968401 1.9207440475 0 1.8342969189 -2.1182082659 -0.4272350818 0 2.0115170387 -0.5246237205 -1.2119622946 0 0.4110284242 -1.3248517574 -1.1537930083 0 5.2691287633 3.4213111992 -1.3087644159 0 6.0609014884 1.0967334028 -1.0471761637 0 3.6134526918 5.1681851117 -0.8546159933 0 -4.9247687224 -2.1567998291 -3.1701960274 0 -5.6073964358 -0.9939330787 -2.0176627675 0 -6.6638123249 -2.1581621296 -2.8348663606 0 -6.4999580353 -1.8017796361 0.2520838836 0 -7.547953436 -2.9581626948 -0.5877393884 0 -6.4357354478 -3.5236483133 0.6700443736 0 -4.8330320222 -4.6606361893 -2.5667049561 0 -5.4497088829 -5.2163641188 -1.0005687631 0 -6.5734425501 -4.6305292844 -2.2383621715 0 -1.8668810563 -0.462152543 0.8617437115 0 0.2085467784 4.3278122807 1.6137685013 0 1.5213388408 5.9129098253 0.221797328 0 -1.193163506 -3.4353347582 0.5072540395 0 0.6231707544 0.4065320098 0.4662669134 Gaussian 16 24-Dec-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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.0639,-.4937,.6799;2.3468,-.1683,1.4544;3.1725,.8576,.7372;2.7078,2.2086,.6392;3.479,3.1373,-.1324;-5.4807,-3.0402,-1.2431;.068,-1.2888,1.5352;4.3577,.4854,.1367;1.5214,2.681,1.2658;1.3506,-1.1632,-.6307;4.6898,2.7063,-.7352;5.1296,1.4134,-.5942;3.022,4.4737,-.2684;-5.6757,-2.019,-2.3889;-6.5557,-2.8149,-.1521;-5.5855,-4.48,-1.7957;-1.2775,-1.374,.9022;1.1079,3.9857,1.1153;1.8585,4.8895,.3325;-4.1563,-2.8433,-.6469;-1.7909,-2.5264,.4324;-3.0683,-2.6704,-.1466;2.8782,-1.1127,1.5722;2.0239,.1692,2.4402;.5199,-2.2697,1.6921;.0304,-.7656,2.4937;4.7073,-.5382,.2248;.9458,2.0338,1.9207;1.8343,-2.1182,-.4272;2.0115,-.5246,-1.212;.411,-1.3249,-1.1538;5.2691,3.4213,-1.3088;6.0609,1.0967,-1.0472;3.6135,5.1682,-.8546;-4.9248,-2.1568,-3.1702;-5.6074,-.9939,-2.0177;-6.6638,-2.1582,-2.8349;-6.5,-1.8018,.2521;-7.548,-2.9582,-.5877;-6.4357,-3.5236,.67;-4.833,-4.6606,-2.5667;-5.4497,-5.2164,-1.0006;-6.5734,-4.6305,-2.2384;-1.8669,-.4622,.8617;.2085,4.3278,1.6138;1.5213,5.9129,.2218;-1.1932,-3.4353,.5073;.6232,.4065,.4663; 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 CONF53 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 1601.1613626253 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 -0.0455577886 0.000000 1.533509 0.000000 2.505114 1.499596 0.000000 3.163302 2.538624 1.431959 0.000000 4.435826 3.837550 2.459022 1.432652 0.000000 7.281086 8.763231 9.694965 9.906796 10.939435 0.000000 1.534786 2.540671 3.857712 4.472485 5.831455 6.447823 0.000000 3.478902 2.491441 1.379777 2.437973 2.806569 10.541709 4.848204 0.000000 3.260617 2.972489 2.515974 1.422462 2.448491 9.383881 4.236096 3.760290 0.000000 1.499369 2.515951 3.045369 3.850140 4.824169 7.110880 2.520344 3.514190 4.290005 0.000000 5.038838 4.306696 2.808514 2.462696 1.419559 11.692719 6.517426 2.408935 3.747419 5.112192 0.000000 4.668054 3.800385 2.431443 2.831709 2.430937 11.525404 6.120189 1.411169 4.252698 4.574006 1.372904 0.000000 5.422988 4.997247 3.756281 2.460331 1.418919 11.388849 6.722033 4.225446 2.796292 5.890656 2.474450 3.730039 0.000000 7.560777 9.086029 9.815136 9.865306 10.746474 1.547161 6.994368 10.645119 9.340520 7.293255 11.511125 11.478519 11.059022 0.000000 8.008648 9.425507 10.436291 10.567621 11.667230 1.548078 7.003529 11.405151 9.871999 8.091137 12.541346 12.434676 12.036241 2.531996 0.000000 8.138387 9.595579 10.564470 10.929083 11.956366 1.545795 7.296621 11.280786 10.543339 7.776077 12.583703 12.287787 12.513663 2.533129 2.532836 0.000000 2.511299 3.859329 4.980978 5.365364 6.636767 5.004533 1.489405 5.983233 4.940624 3.049820 7.412108 7.145688 7.352043 5.530916 5.571985 5.956902 0.000000 4.500716 4.348067 3.766953 2.438125 2.810403 9.916416 5.392384 4.875472 1.376867 5.442280 4.229745 5.070773 2.411747 9.713525 10.324052 11.177837 5.870446 0.000000 5.452647 5.203770 4.259864 2.828954 2.431559 10.919113 6.544011 5.067582 2.421202 6.149899 3.731288 4.862318 1.373965 10.578139 11.418945 12.154449 7.027890 1.411769 0.000000 5.876290 7.338989 8.326040 8.619212 9.712309 1.465740 5.002227 9.175042 8.149401 5.757451 10.443115 10.215184 10.257181 2.454091 2.450076 2.457927 3.584082 8.800670 9.845447 0.000000 3.513207 4.870857 6.014926 6.534572 7.756763 4.084873 2.490604 6.852960 6.227589 3.585710 8.410919 8.029284 8.523869 4.827907 4.809201 4.814597 1.346162 7.160731 8.265793 2.619231 0.000000 4.743017 6.176342 7.223279 7.601691 8.751957 2.675575 3.817556 8.073714 7.190182 4.693900 9.457487 9.169750 9.388604 3.500068 3.490383 3.511465 2.446962 7.958459 9.036359 1.209880 1.409907 0.000000 2.114520 1.089958 2.160088 3.454003 4.618280 9.028469 2.816001 2.608320 4.040638 2.681284 4.815667 4.017897 5.883528 9.469998 9.740129 9.711664 4.217524 5.416245 6.213135 7.576515 5.009821 6.382970 0.000000 2.111849 1.090880 2.166425 2.805398 4.188627 8.954706 2.602031 3.294304 2.817930 3.414589 4.860745 4.516762 5.182761 9.348374 9.446454 9.872268 3.955576 4.142415 5.172136 7.536588 5.084309 6.378565 1.768181 0.000000 2.115336 2.794582 4.210480 5.094157 6.428077 6.724360 1.091390 4.973738 5.068980 2.703671 6.931113 6.327868 7.455043 7.423140 7.332354 7.370657 2.158043 6.309392 7.409123 5.259933 2.644361 4.051797 2.629559 2.961437 0.000000 2.105241 2.608195 3.948808 4.410629 5.832809 7.036328 1.092641 5.083883 3.950978 3.415134 6.647571 6.347102 6.635473 7.613800 7.387626 7.983373 2.147943 5.063187 6.324041 5.631014 3.265922 4.494620 3.013252 2.202487 1.773309 0.000000 3.671987 2.687097 2.136917 3.422585 3.891680 10.592947 4.878913 1.085229 4.647202 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2.136980 11.162234 9.490497 10.324303 6.773420 6.194508 8.448553 7.698027 5.909674 4.964213 7.512628 5.924691 7.246003 2.449302 4.754346 0.000000 7.311143 8.844016 9.482594 9.582483 10.386461 2.191619 6.915326 10.201983 9.199790 6.842220 11.046209 10.976000 10.748762 1.092377 3.493100 2.779068 5.522654 9.617107 10.389026 2.725602 4.789218 3.585016 9.190613 9.228823 7.300657 7.653033 10.340346 8.828493 7.294539 7.389908 5.764438 11.768424 11.652366 11.485580 0.000000 7.213379 8.718149 9.386344 9.298251 10.157926 2.191630 6.702209 10.302049 8.666410 7.096866 11.016737 11.095259 10.364471 1.092351 2.774077 3.493240 5.236209 8.927902 9.791711 2.721187 4.787160 3.571887 9.214498 8.914167 7.275595 7.224215 10.565475 8.223291 7.692350 7.675757 6.089106 11.759920 11.893776 11.151163 1.773858 0.000000 8.651069 10.175872 10.890681 10.907089 11.756759 2.170584 8.072810 11.717153 10.355262 8.371287 12.529003 12.524433 12.016000 1.093015 2.764060 2.762930 6.602477 10.665382 11.503541 3.397699 5.878439 4.518486 10.562472 10.426873 8.491892 8.668640 11.886467 9.904265 8.832675 8.975723 7.319412 13.261018 13.255509 12.775716 1.771079 1.771797 0.000000 7.688018 9.076278 10.043090 10.050659 11.140975 2.192745 6.711721 11.096508 9.244773 7.925773 12.104049 12.095477 11.415824 2.775133 1.092240 3.493256 5.280081 9.597901 10.707178 2.717669 4.767885 3.562243 9.495668 9.018265 7.181339 6.981687 11.278288 8.540217 8.367879 8.730393 7.068641 12.970286 12.956259 12.332326 3.784080 2.569247 3.111771 0.000000 9.046765 10.481393 11.456141 11.549074 12.607736 2.170181 8.080592 12.414778 10.839270 9.077851 13.485930 13.410122 12.925147 2.762535 1.093068 2.761633 6.636834 11.226819 12.284711 3.394137 5.862664 4.510483 10.806306 10.515210 8.412050 8.469587 12.518289 10.166411 9.421141 9.884090 8.144539 14.335102 14.207540 13.808901 3.767275 3.109444 2.543872 1.772236 0.000000 8.088556 9.434311 10.560196 10.791833 11.971356 2.192234 6.931180 11.526250 10.107886 8.239550 12.828265 12.638443 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6.536738 5.558388 6.466070 5.245842 4.919271 4.854253 6.157459 3.069099 7.965903 9.738567 0.000000 1.024841 2.068286 2.603038 2.760967 3.996369 7.215223 2.079665 3.749835 2.572827 2.048557 4.823887 4.737768 4.778715 7.328748 7.892822 8.218428 2.640670 3.669669 4.652000 5.885876 3.798781 4.844626 2.935356 2.432037 2.945448 2.415756 4.198900 2.206259 2.939300 2.368757 2.380607 5.815888 5.686458 5.775799 7.111552 6.852093 8.400908 7.460662 8.899403 8.081831 8.040228 8.405262 9.191205 2.666716 4.106715 5.584502 4.249787 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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:-.7639,-1.0507,-.515;-2.0935,-1.546,-1.097;-3.2576,-1.076,-.2767;-3.6071,.3125,-.2606;-4.6662,.7358,.6064;6.2708,.5567,.4563;.3974,-1.2476,-1.4989;-3.9615,-1.9785,.4939;-2.9605,1.297,-1.0582;-.4789,-1.6495,.8298;-5.3586,-.2294,1.3836;-5.0256,-1.5599,1.3207;-5.0096,2.1114,.6614;6.0024,1.616,1.5515;6.9075,1.2333,-.782;7.2155,-.5386,1.0014;1.6297,-.5305,-1.0683;-3.3206,2.6237,-.9821;-4.3477,3.0385,-.1068;4.9985,-.0525,.0579;2.7439,-1.1709,-.6675;3.9461,-.5447,-.2798;-2.0256,-2.6334,-1.1269;-2.1278,-1.1758,-2.1225;.5465,-2.3258,-1.5787;.0283,-.8754,-2.4575;-3.6963,-3.0305,.4675;-2.2045,1.0124,-1.7839;-.3758,-2.7274,.7083;-1.3092,-1.4251,1.4952;.4474,-1.2267,1.2116;-6.1645,.1024,2.0287;-5.5676,-2.2909,1.9078;-5.8127,2.4207,1.321;5.5491,1.1615,2.4353;5.3376,2.4012,1.1844;6.9474,2.0772,1.8497;6.2557,2.0124,-1.1835;7.8569,1.6923,-.4946;7.1032,.5041,-1.5711;6.7833,-1.0306,1.8757;7.4166,-1.2971,.2417;8.1663,-.0873,1.2965;1.6186,.5546,-1.123;-2.8243,3.3546,-1.6098;-4.6204,4.0855,-.0563;2.7425,-2.2611,-.6455;-.8713,-.041,-.3766; 0.5571047 0.0873297 0.0819567 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= 1.07D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.99D-07 NBFU= 635 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= 649 648 648 649 649 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.636371204879 -870.636371205 1 8.665094700946e+02 -5.200723588751e+03 1.862461942614e+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 4.0727 304.42 0.1927 0.000 76 82 0.10124 79 80 0.69132 -870.486700816 2 Singlet-A 4.1964 295.46 0.0005 0.000 77 80 -0.46517 77 81 0.51700 3 Singlet-A 4.3649 284.05 0.0125 0.000 76 80 0.42323 76 81 0.14014 78 80 0.25265 79 81 0.29771 79 82 -0.37249 4 Singlet-A 4.3802 283.05 0.0622 0.000 76 80 -0.27708 78 80 0.47405 79 81 0.34542 79 82 0.24231 5 Singlet-A 4.4283 279.98 0.0628 0.000 78 80 -0.44120 78 81 -0.13643 79 81 0.51185 6 Singlet-A 4.7503 261.00 0.4415 0.000 78 81 0.67398 7 Singlet-A 4.9395 251.01 0.0014 0.000 77 80 0.52876 77 81 0.46685 8 Singlet-A 5.0116 247.39 0.0129 0.000 76 80 -0.33675 76 81 0.59670 79 82 -0.14955 9 Singlet-A 5.2118 237.89 0.0165 0.000 75 80 0.11548 79 83 0.67606 10 Singlet-A 5.3834 230.31 0.0141 0.000 78 82 0.65624 79 82 0.22032 PT29754S 2024-12-24T02:16:53.000 -14.57980 -10.37672 -10.37501 -10.36230 -10.32782 -10.31830 -10.31396 -10.31293 -10.30520 -10.30460 -10.30059 -10.29554 -10.29544 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0.51010 0.51733 0.52667 0.52849 0.53441 0.53701 0.54068 0.54362 0.54892 0.54998 0.55566 0.55928 0.56638 0.57048 0.57403 0.57730 0.58166 0.58224 0.58701 0.59549 0.59921 0.60434 0.60558 0.60957 0.61253 0.61673 0.62356 0.62562 0.62847 0.63165 0.63575 0.63807 0.64263 0.64519 0.64573 0.65281 0.65514 0.66202 0.66274 0.67788 0.68016 0.68470 0.68643 0.68962 0.69583 0.71310 0.71519 0.72273 0.73111 0.73305 0.73606 0.74361 0.74869 0.75899 0.76872 0.77200 0.77924 0.78530 0.79495 0.80581 0.81423 0.82081 0.83175 0.83903 0.85627 0.86453 0.87087 0.87612 0.88709 0.89022 0.89763 0.89917 0.91127 0.91775 0.92470 0.92798 0.93682 0.95038 0.95501 0.97358 0.98353 0.98600 0.99163 0.99631 0.99927 1.01758 1.02203 1.03523 1.04405 1.05833 1.06285 1.06712 1.07878 1.08964 1.11389 1.12814 1.13988 1.15906 1.18092 1.19617 1.20895 1.23421 1.25678 1.26176 1.26655 1.28202 1.29868 1.31094 1.33405 1.33877 1.34599 1.35152 1.35543 1.36540 1.36880 1.37643 1.37797 1.37910 1.38229 1.38888 1.39180 1.39906 1.40465 1.40741 1.41090 1.41689 1.42015 1.42699 1.43516 1.44826 1.45529 1.46249 1.46384 1.46681 1.47756 1.47959 1.49267 1.49342 1.49810 1.50087 1.51179 1.51827 1.52224 1.52755 1.53434 1.54174 1.55131 1.55334 1.55723 1.57193 1.57592 1.58171 1.58860 1.60425 1.61345 1.63178 1.63545 1.63622 1.64073 1.64555 1.64750 1.65073 1.65469 1.66011 1.66476 1.67476 1.68384 1.68636 1.69462 1.70867 1.72060 1.73335 1.73895 1.74606 1.75195 1.76565 1.77084 1.77202 1.79245 1.79937 1.80081 1.80551 1.81006 1.82192 1.82635 1.83461 1.84391 1.85421 1.85491 1.85960 1.86671 1.88255 1.89108 1.89710 1.90042 1.90149 1.92975 1.93940 1.95300 1.96114 1.98618 1.99024 2.00051 2.01897 2.02288 2.02901 2.03342 2.04114 2.04674 2.05963 2.07311 2.08228 2.08962 2.09973 2.10584 2.11543 2.12086 2.14013 2.14220 2.16185 2.17756 2.19364 2.20907 2.24332 2.26049 2.26629 2.29003 2.29102 2.29533 2.30281 2.31641 2.32358 2.32435 2.33395 2.33991 2.36229 2.36603 2.37651 2.38929 2.39774 2.40851 2.41184 2.42213 2.42390 2.43476 2.44733 2.45690 2.46087 2.46330 2.46578 2.46903 2.47259 2.47977 2.48901 2.50450 2.50833 2.53720 2.53971 2.54830 2.55066 2.56812 2.57451 2.58882 2.59017 2.59237 2.59708 2.60849 2.61065 2.62231 2.62596 2.63578 2.63825 2.64927 2.65663 2.65725 2.65970 2.66297 2.66802 2.67506 2.69014 2.69741 2.71114 2.71375 2.72961 2.73453 2.74092 2.74942 2.76508 2.78408 2.79200 2.79553 2.81034 2.81624 2.81978 2.82312 2.83760 2.84850 2.86193 2.86599 2.88189 2.90640 2.92736 2.93399 2.95511 2.95770 2.95798 2.97383 2.98601 3.00863 3.02113 3.04525 3.06400 3.09893 3.10474 3.10844 3.11559 3.15028 3.17459 3.17952 3.23997 3.26997 3.28307 3.29907 3.34199 3.35148 3.36038 3.38003 3.41377 3.43918 3.45798 3.47016 3.48375 3.51819 3.53341 3.56909 3.64129 3.65369 3.68361 3.68625 3.69034 3.70078 3.71231 3.71640 3.72602 3.74800 3.74958 3.77634 3.85075 3.92639 3.93131 3.94942 4.01023 4.10093 4.12579 4.19147 4.20272 4.20644 4.28919 4.29579 4.50339 4.53267 4.57627 4.71249 4.72479 23.39546 23.43153 23.67294 23.69292 23.73718 23.74142 23.74245 23.79759 23.80643 23.84920 23.85495 23.88126 23.88441 23.89215 23.92973 23.99133 24.00814 24.07224 24.08104 24.08377 25.04064 35.30503 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 -0.103647 -0.455039 0.614300 0.133073 0.028885 0.620982 -0.808734 -0.017828 -0.537009 -0.394634 0.090892 -0.601446 0.169443 -0.521565 -0.519786 -0.531272 0.202258 -0.280868 -0.288769 -0.010223 -0.469147 0.161532 0.203302 0.203720 0.211948 0.212165 0.127981 0.142683 0.199753 0.225345 0.215961 0.147804 0.154611 0.144937 0.148637 0.146985 0.157050 0.148488 0.156523 0.154103 0.151555 0.154686 0.157515 0.161457 0.146354 0.153169 0.159650 0.332224 1.00000 -2.5151 -2.7161 -0.6165 3.7528 -64.1622 -107.0009 -124.0714 1.4244 -4.5326 0.0013 34.2493 -8.5894 -25.6599 1.4244 -4.5326 0.0013 109.1701 -5.8978 -4.8897 -51.0030 55.6771 96.8429 -11.9800 -8.6328 -6.2961 8.1874 -12511.3480 -1690.2765 -898.9400 127.1359 -281.4409 -85.1851 -23.2072 1.5269 2.7652 -2562.7721 -2608.0601 -454.5912 28.5111 -25.5428 20.9932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum terbinafineCONF53 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6363712 RMSD=5.722e-09 PG=C01 [X(C21H26N1)] 0 1.0638752764 -0.4937162681 0.6798829875 0 2.3468008054 -0.1683460619 1.4544066659 0 3.1724702081 0.8576327143 0.737170839 0 2.7078155461 2.2085578156 0.6391718543 0 3.4789876063 3.1372643474 -0.1323782704 0 -5.4807195601 -3.0402092216 -1.2431001966 0 0.067965096 -1.2887862504 1.5352154974 0 4.3576635967 0.4854070508 0.1367135355 0 1.5214322357 2.6810205583 1.2658079297 0 1.3505673994 -1.163210233 -0.6307247688 0 4.6897861346 2.7063135029 -0.7352017276 0 5.1296056468 1.4134292012 -0.5942294907 0 3.0220484919 4.4736931004 -0.2683782969 0 -5.6756726297 -2.018999466 -2.3888884762 0 -6.5557131965 -2.8149326886 -0.1521449611 0 -5.5854819381 -4.4800455146 -1.7957111619 0 -1.2775473179 -1.374012742 0.9022392478 0 1.1079305227 3.9856739213 1.1152808702 0 1.8584928897 4.8895202197 0.3324589064 0 -4.1562771368 -2.8432829952 -0.6468907745 0 -1.7909040866 -2.5263569022 0.4324322409 0 -3.0683271441 -2.6704220114 -0.1465963213 0 2.8782089766 -1.112660365 1.5722371028 0 2.0239094672 0.1692404234 2.4402038591 0 0.5199429248 -2.2697219178 1.6921031658 0 0.0303836008 -0.7656057727 2.4937214211 0 4.7072871552 -0.5381740501 0.2248461184 0 0.9457946826 2.0337968401 1.9207440475 0 1.8342969189 -2.1182082659 -0.4272350818 0 2.0115170387 -0.5246237205 -1.2119622946 0 0.4110284242 -1.3248517574 -1.1537930083 0 5.2691287633 3.4213111992 -1.3087644159 0 6.0609014884 1.0967334028 -1.0471761637 0 3.6134526918 5.1681851117 -0.8546159933 0 -4.9247687224 -2.1567998291 -3.1701960274 0 -5.6073964358 -0.9939330787 -2.0176627675 0 -6.6638123249 -2.1581621296 -2.8348663606 0 -6.4999580353 -1.8017796361 0.2520838836 0 -7.547953436 -2.9581626948 -0.5877393884 0 -6.4357354478 -3.5236483133 0.6700443736 0 -4.8330320222 -4.6606361893 -2.5667049561 0 -5.4497088829 -5.2163641188 -1.0005687631 0 -6.5734425501 -4.6305292844 -2.2383621715 0 -1.8668810563 -0.462152543 0.8617437115 0 0.2085467784 4.3278122807 1.6137685013 0 1.5213388408 5.9129098253 0.221797328 0 -1.193163506 -3.4353347582 0.5072540395 0 0.6231707544 0.4065320098 0.4662669134 Gaussian 16 24-Dec-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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:1.0639,-.4937,.6799;2.3468,-.1683,1.4544;3.1725,.8576,.7372;2.7078,2.2086,.6392;3.479,3.1373,-.1324;-5.4807,-3.0402,-1.2431;.068,-1.2888,1.5352;4.3577,.4854,.1367;1.5214,2.681,1.2658;1.3506,-1.1632,-.6307;4.6898,2.7063,-.7352;5.1296,1.4134,-.5942;3.022,4.4737,-.2684;-5.6757,-2.019,-2.3889;-6.5557,-2.8149,-.1521;-5.5855,-4.48,-1.7957;-1.2775,-1.374,.9022;1.1079,3.9857,1.1153;1.8585,4.8895,.3325;-4.1563,-2.8433,-.6469;-1.7909,-2.5264,.4324;-3.0683,-2.6704,-.1466;2.8782,-1.1127,1.5722;2.0239,.1692,2.4402;.5199,-2.2697,1.6921;.0304,-.7656,2.4937;4.7073,-.5382,.2248;.9458,2.0338,1.9207;1.8343,-2.1182,-.4272;2.0115,-.5246,-1.212;.411,-1.3249,-1.1538;5.2691,3.4213,-1.3088;6.0609,1.0967,-1.0472;3.6135,5.1682,-.8546;-4.9248,-2.1568,-3.1702;-5.6074,-.9939,-2.0177;-6.6638,-2.1582,-2.8349;-6.5,-1.8018,.2521;-7.548,-2.9582,-.5877;-6.4357,-3.5236,.67;-4.833,-4.6606,-2.5667;-5.4497,-5.2164,-1.0006;-6.5734,-4.6305,-2.2384;-1.8669,-.4622,.8617;.2085,4.3278,1.6138;1.5213,5.9129,.2218;-1.1932,-3.4353,.5073;.6232,.4065,.4663; 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 CONF53 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 1601.1613626253 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 -0.0455577886 0.000000 1.533509 0.000000 2.505114 1.499596 0.000000 3.163302 2.538624 1.431959 0.000000 4.435826 3.837550 2.459022 1.432652 0.000000 7.281086 8.763231 9.694965 9.906796 10.939435 0.000000 1.534786 2.540671 3.857712 4.472485 5.831455 6.447823 0.000000 3.478902 2.491441 1.379777 2.437973 2.806569 10.541709 4.848204 0.000000 3.260617 2.972489 2.515974 1.422462 2.448491 9.383881 4.236096 3.760290 0.000000 1.499369 2.515951 3.045369 3.850140 4.824169 7.110880 2.520344 3.514190 4.290005 0.000000 5.038838 4.306696 2.808514 2.462696 1.419559 11.692719 6.517426 2.408935 3.747419 5.112192 0.000000 4.668054 3.800385 2.431443 2.831709 2.430937 11.525404 6.120189 1.411169 4.252698 4.574006 1.372904 0.000000 5.422988 4.997247 3.756281 2.460331 1.418919 11.388849 6.722033 4.225446 2.796292 5.890656 2.474450 3.730039 0.000000 7.560777 9.086029 9.815136 9.865306 10.746474 1.547161 6.994368 10.645119 9.340520 7.293255 11.511125 11.478519 11.059022 0.000000 8.008648 9.425507 10.436291 10.567621 11.667230 1.548078 7.003529 11.405151 9.871999 8.091137 12.541346 12.434676 12.036241 2.531996 0.000000 8.138387 9.595579 10.564470 10.929083 11.956366 1.545795 7.296621 11.280786 10.543339 7.776077 12.583703 12.287787 12.513663 2.533129 2.532836 0.000000 2.511299 3.859329 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4.647202 3.519977 3.383592 2.158238 5.310566 10.808807 11.496997 11.205449 6.080767 5.849226 6.130830 9.199795 6.798710 8.071222 2.343293 3.550882 4.762872 5.203167 0.000000 2.818156 2.651362 2.782497 2.185792 3.442386 8.778128 3.458146 4.149834 1.085909 4.110315 4.639375 4.920795 3.880229 8.879297 9.169497 9.944836 4.194493 2.117754 3.392760 7.510645 5.522644 6.520487 3.708891 2.215568 4.330577 3.000489 4.862091 0.000000 2.111453 2.757752 3.464416 4.541053 5.514702 7.417896 2.767505 3.669364 5.098713 1.089690 5.614684 4.833157 6.699937 7.762575 8.423382 7.905955 3.464809 6.337534 7.048828 6.038291 3.748026 4.941601 2.469568 3.672953 2.498415 3.689935 3.343021 4.851967 0.000000 2.116142 2.710880 2.656608 3.373694 4.090036 7.903338 3.450844 2.888510 4.081138 1.087421 4.223669 3.722918 5.186010 7.919040 8.931190 8.584901 4.001157 5.155125 5.632194 6.613408 4.601019 5.616429 2.974678 3.717515 3.701859 4.208925 3.054796 4.182718 1.785137 0.000000 2.116451 3.447815 3.995565 4.579840 5.510548 6.137029 2.711044 4.529721 4.809831 1.087411 5.893495 5.484183 6.420631 6.249418 7.194382 6.806280 2.661010 5.816876 6.551528 4.839717 2.967867 3.864055 3.682831 4.213135 3.000628 3.709718 4.580103 4.584678 1.784095 1.790339 0.000000 6.079993 5.390803 3.892849 3.438830 2.160827 12.542520 7.571350 3.397015 4.606700 6.068995 1.084359 2.135794 2.690591 12.269977 13.418472 13.434699 8.410864 4.848719 4.059765 11.336732 9.394178 10.391007 5.879929 5.929770 7.996739 7.709321 4.283124 5.571906 6.577343 5.117793 6.793469 0.000000 5.521099 4.653266 3.403542 3.914474 3.415685 12.262206 6.948002 2.162483 5.335414 5.240995 2.137296 1.082945 4.609231 12.217003 13.239380 12.934412 7.984838 6.128142 5.826565 10.957860 8.773077 9.916921 4.676781 5.414736 7.038387 7.236947 2.474517 5.987567 5.346435 4.365028 6.147886 2.469614 0.000000 6.396261 5.951013 4.616179 3.436710 2.159710 12.256942 7.744305 4.844068 3.880559 6.727358 2.689529 4.057673 1.084321 11.844723 12.947416 13.363922 8.355165 3.399481 2.136980 11.162234 9.490497 10.324303 6.773420 6.194508 8.448553 7.698027 5.909674 4.964213 7.512628 5.924691 7.246003 2.449302 4.754346 0.000000 7.311143 8.844016 9.482594 9.582483 10.386461 2.191619 6.915326 10.201983 9.199790 6.842220 11.046209 10.976000 10.748762 1.092377 3.493100 2.779068 5.522654 9.617107 10.389026 2.725602 4.789218 3.585016 9.190613 9.228823 7.300657 7.653033 10.340346 8.828493 7.294539 7.389908 5.764438 11.768424 11.652366 11.485580 0.000000 7.213379 8.718149 9.386344 9.298251 10.157926 2.191630 6.702209 10.302049 8.666410 7.096866 11.016737 11.095259 10.364471 1.092351 2.774077 3.493240 5.236209 8.927902 9.791711 2.721187 4.787160 3.571887 9.214498 8.914167 7.275595 7.224215 10.565475 8.223291 7.692350 7.675757 6.089106 11.759920 11.893776 11.151163 1.773858 0.000000 8.651069 10.175872 10.890681 10.907089 11.756759 2.170584 8.072810 11.717153 10.355262 8.371287 12.529003 12.524433 12.016000 1.093015 2.764060 2.762930 6.602477 10.665382 11.503541 3.397699 5.878439 4.518486 10.562472 10.426873 8.491892 8.668640 11.886467 9.904265 8.832675 8.975723 7.319412 13.261018 13.255509 12.775716 1.771079 1.771797 0.000000 7.688018 9.076278 10.043090 10.050659 11.140975 2.192745 6.711721 11.096508 9.244773 7.925773 12.104049 12.095477 11.415824 2.775133 1.092240 3.493256 5.280081 9.597901 10.707178 2.717669 4.767885 3.562243 9.495668 9.018265 7.181339 6.981687 11.278288 8.540217 8.367879 8.730393 7.068641 12.970286 12.956259 12.332326 3.784080 2.569247 3.111771 0.000000 9.046765 10.481393 11.456141 11.549074 12.607736 2.170181 8.080592 12.414778 10.839270 9.077851 13.485930 13.410122 12.925147 2.762535 1.093068 2.761633 6.636834 11.226819 12.284711 3.394137 5.862664 4.510483 10.806306 10.515210 8.412050 8.469587 12.518289 10.166411 9.421141 9.884090 8.144539 14.335102 14.207540 13.808901 3.767275 3.109444 2.543872 1.772236 0.000000 8.088556 9.434311 10.560196 10.791833 11.971356 2.192234 6.931180 11.526250 10.107886 8.239550 12.828265 12.638443 12.421263 3.492669 1.092093 2.778053 5.593009 10.653406 11.819035 2.719034 4.756628 3.568520 9.663145 9.398749 7.141316 7.262458 11.544618 9.323971 8.460066 9.159267 7.418845 13.753254 13.433641 13.373808 4.347268 3.782773 3.768418 1.773033 1.771672 0.000000 7.916885 9.375500 10.269126 10.692420 11.654307 2.190254 7.225988 10.874701 10.438740 7.363213 12.178276 11.833811 12.264606 2.778472 3.493473 1.092349 5.956252 11.118036 12.016120 2.728820 4.775407 3.596118 9.443633 9.768034 7.246258 8.026954 10.761280 9.917029 7.449466 8.111090 6.373692 12.998228 12.415074 13.072111 2.577172 3.787585 3.112241 4.347099 3.766367 3.786548 0.000000 8.219130 9.607026 10.689020 11.151835 12.257997 2.189848 7.231929 11.401235 10.775062 7.925188 12.870455 12.491644 12.892012 3.493083 2.776678 1.092177 5.982581 11.495954 12.542555 2.725723 4.761983 3.589160 9.633999 9.833546 7.181220 7.877228 11.249519 10.099573 7.936247 8.816292 7.036731 13.769455 13.128272 13.784087 3.787318 4.346064 3.767133 3.785703 3.110069 2.574584 1.772542 0.000000 9.162860 10.635712 11.573959 11.882553 12.877311 2.171108 8.337591 12.300523 11.457092 8.797541 13.525867 13.273807 13.373150 2.765635 2.765684 1.093001 6.965255 12.020373 12.974513 3.401429 5.867994 4.528061 10.780992 10.901433 8.446188 8.996709 12.250291 10.874297 8.960024 9.571494 7.802988 14.350707 13.922899 14.202197 3.115410 3.769189 2.544913 3.769555 2.543823 3.114960 1.771368 1.771472 0.000000 2.936563 4.265289 5.210798 5.301894 6.520920 4.912899 2.209189 6.337862 4.639340 3.615373 7.455152 7.388402 7.038564 5.243784 5.343098 6.085517 1.086482 5.356953 6.542091 3.631404 2.109744 2.708630 4.841884 4.245992 3.107046 2.520922 6.605385 3.906711 4.254727 4.398424 3.161568 8.409223 8.302038 8.042428 5.336576 4.750287 6.289032 4.861243 6.372256 5.503084 6.178962 6.237579 7.009832 0.000000 4.985064 4.981262 4.647086 3.418687 3.893869 9.737412 5.618907 5.844736 2.134635 6.040968 5.313043 6.130718 3.388148 9.535582 9.994622 11.080328 5.935112 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5.641019 6.536738 5.558388 6.466070 5.245842 4.919271 4.854253 6.157459 3.069099 7.965903 9.738567 0.000000 1.024841 2.068286 2.603038 2.760967 3.996369 7.215223 2.079665 3.749835 2.572827 2.048557 4.823887 4.737768 4.778715 7.328748 7.892822 8.218428 2.640670 3.669669 4.652000 5.885876 3.798781 4.844626 2.935356 2.432037 2.945448 2.415756 4.198900 2.206259 2.939300 2.368757 2.380607 5.815888 5.686458 5.775799 7.111552 6.852093 8.400908 7.460662 8.899403 8.081831 8.040228 8.405262 9.191205 2.666716 4.106715 5.584502 4.249787 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:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;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:-.7639,-1.0507,-.515;-2.0935,-1.546,-1.097;-3.2576,-1.076,-.2767;-3.6071,.3125,-.2606;-4.6662,.7358,.6064;6.2708,.5567,.4563;.3974,-1.2476,-1.4989;-3.9615,-1.9785,.4939;-2.9605,1.297,-1.0582;-.4789,-1.6495,.8298;-5.3586,-.2294,1.3836;-5.0256,-1.5599,1.3207;-5.0096,2.1114,.6614;6.0024,1.616,1.5515;6.9075,1.2333,-.782;7.2155,-.5386,1.0014;1.6297,-.5305,-1.0683;-3.3206,2.6237,-.9821;-4.3477,3.0385,-.1068;4.9985,-.0525,.0579;2.7439,-1.1709,-.6675;3.9461,-.5447,-.2798;-2.0256,-2.6334,-1.1269;-2.1278,-1.1758,-2.1225;.5465,-2.3258,-1.5787;.0283,-.8754,-2.4575;-3.6963,-3.0305,.4675;-2.2045,1.0124,-1.7839;-.3758,-2.7274,.7083;-1.3092,-1.4251,1.4952;.4474,-1.2267,1.2116;-6.1645,.1024,2.0287;-5.5676,-2.2909,1.9078;-5.8127,2.4207,1.321;5.5491,1.1615,2.4353;5.3376,2.4012,1.1844;6.9474,2.0772,1.8497;6.2557,2.0124,-1.1835;7.8569,1.6923,-.4946;7.1032,.5041,-1.5711;6.7833,-1.0306,1.8757;7.4166,-1.2971,.2417;8.1663,-.0873,1.2965;1.6186,.5546,-1.123;-2.8243,3.3546,-1.6098;-4.6204,4.0855,-.0563;2.7425,-2.2611,-.6455;-.8713,-.041,-.3766; 0.5571047 0.0873297 0.0819567 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= 1.01D-06 NBF= 1092 NBsUse= 1085 1.00D-06 EigRej= 9.32D-07 NBFU= 1085 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= 1169 1169 1169 1169 1169 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.643618984673 -870.669310432797 -0.025691448124 -870.695394948517 -0.026084515720 -870.695495640641 -0.000100692124 -870.695511645242 -0.000016004601 -870.695517368646 -0.000005723405 -870.695517577779 -0.000000209133 -870.695517605196 -0.000000027417 -870.695517610932 -0.000000005736 -870.695517611416 -0.000000000484 -870.695517611536 -0.000000000120 -870.695517612 11 8.662468109536e+02 -5.200759559830e+03 1.862701426428e+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. PT26806.500S 2024-12-24T03:13:18.000 -14.57860 -10.37457 -10.37272 -10.36024 -10.32657 -10.31679 -10.31270 -10.31136 -10.30366 -10.30353 -10.29917 -10.29468 -10.29409 -10.29391 -10.29083 -10.28926 -10.28616 -10.27872 -10.26753 -10.24465 -10.24347 -10.24182 -1.15256 -1.00235 -0.95586 -0.94541 -0.92337 -0.91805 -0.88863 -0.87280 -0.86417 -0.84899 -0.82095 -0.81023 -0.77260 -0.77141 -0.75070 -0.74117 -0.73693 -0.71211 -0.68938 -0.67826 -0.66140 -0.65338 -0.63859 -0.63065 -0.61720 -0.61035 -0.58663 -0.57641 -0.56885 -0.56390 -0.55377 -0.55310 -0.55144 -0.54749 -0.53785 -0.53254 -0.52718 -0.52687 -0.51785 -0.51276 -0.51042 -0.49123 -0.47962 -0.47701 -0.46010 -0.45629 -0.45177 -0.45074 -0.45000 -0.44836 -0.42913 -0.42529 -0.41068 -0.36929 -0.36676 -0.35244 -0.34320 -0.17780 -0.16512 -0.14086 -0.12669 -0.11622 -0.10884 -0.10048 -0.09038 -0.08488 -0.07795 -0.07454 -0.07221 -0.06974 -0.06512 -0.05914 -0.05296 -0.05052 -0.04629 -0.04404 -0.04128 -0.03913 -0.03682 -0.03460 -0.03196 -0.03156 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0.32394 0.32696 0.32912 0.33199 0.33325 0.33708 0.33911 0.34132 0.34509 0.34816 0.35258 0.35438 0.35752 0.35985 0.36432 0.36703 0.37114 0.37201 0.37555 0.37629 0.38507 0.38739 0.38883 0.39172 0.39914 0.40312 0.40642 0.41049 0.41845 0.42248 0.42505 0.42752 0.43163 0.43348 0.43587 0.44073 0.44161 0.44381 0.44534 0.44848 0.44908 0.45231 0.45596 0.45981 0.46081 0.46275 0.46662 0.47265 0.47630 0.48004 0.48133 0.48581 0.48841 0.49413 0.49587 0.50148 0.50313 0.50623 0.50880 0.51037 0.51609 0.51757 0.51942 0.52222 0.52308 0.52792 0.53199 0.53364 0.54088 0.54180 0.54725 0.54923 0.55472 0.55596 0.55728 0.56271 0.56733 0.57048 0.57784 0.57943 0.58228 0.58637 0.59037 0.59180 0.59659 0.60037 0.60151 0.60433 0.61022 0.61671 0.61977 0.62350 0.62488 0.63292 0.63692 0.64298 0.64532 0.65171 0.65387 0.66354 0.66994 0.67242 0.67705 0.68128 0.68369 0.68614 0.68858 0.69153 0.70270 0.70294 0.70632 0.71603 0.71764 0.72336 0.72583 0.72888 0.73451 0.74090 0.74257 0.75224 0.75769 0.76475 0.76591 0.77081 0.77738 0.77945 0.78094 0.79531 0.79734 0.80181 0.81086 0.81533 0.82229 0.83676 0.84009 0.84465 0.85575 0.85856 0.86309 0.86958 0.87983 0.88200 0.88611 0.89403 0.89710 0.89852 0.90400 0.90928 0.91155 0.91762 0.92273 0.92576 0.92936 0.93050 0.93524 0.94084 0.94422 0.95216 0.95418 0.95654 0.96742 0.97185 0.97773 0.98613 0.99440 0.99656 1.00270 1.00537 1.00753 1.01089 1.01383 1.01747 1.02217 1.02805 1.03356 1.03695 1.04057 1.04573 1.05055 1.05549 1.06108 1.06259 1.06582 1.06768 1.07427 1.07536 1.08015 1.08455 1.08721 1.09158 1.09456 1.09780 1.10580 1.10762 1.11036 1.11501 1.12694 1.12885 1.13050 1.13513 1.14009 1.14227 1.14663 1.14740 1.15272 1.15633 1.15915 1.16729 1.17435 1.17514 1.17776 1.18271 1.18563 1.19200 1.19376 1.19561 1.20443 1.21031 1.21791 1.22064 1.22406 1.22777 1.23132 1.23337 1.24248 1.24511 1.24995 1.25285 1.26023 1.26169 1.26356 1.26688 1.27377 1.27583 1.27660 1.28535 1.29646 1.30701 1.31049 1.31510 1.31582 1.31844 1.31934 1.32510 1.32828 1.34086 1.34504 1.34772 1.35285 1.35509 1.36225 1.36316 1.36988 1.37829 1.38444 1.38484 1.38705 1.39080 1.39429 1.39948 1.40298 1.40528 1.41476 1.42076 1.42669 1.42782 1.43241 1.43372 1.43868 1.44089 1.44517 1.44777 1.45058 1.45565 1.46105 1.47061 1.47746 1.48486 1.48508 1.49177 1.50274 1.50756 1.51634 1.52009 1.52870 1.53392 1.53897 1.54838 1.56545 1.57039 1.58435 1.59070 1.59558 1.60052 1.60876 1.61147 1.62843 1.63575 1.63875 1.65655 1.66049 1.67813 1.68545 1.69208 1.70055 1.70081 1.70441 1.71146 1.71419 1.72346 1.72770 1.74220 1.74747 1.75573 1.76490 1.77467 1.77988 1.79677 1.80145 1.80424 1.81608 1.81891 1.83034 1.83663 1.84476 1.85930 1.86020 1.87055 1.87165 1.87832 1.88651 1.88812 1.89837 1.91693 1.92181 1.93523 1.93832 1.94363 1.95015 1.95664 1.96503 1.97499 1.97980 1.99563 1.99828 2.00108 2.00646 2.01077 2.02317 2.03455 2.04355 2.04930 2.05069 2.05297 2.06162 2.07614 2.08593 2.08893 2.10650 2.11823 2.13004 2.14898 2.17548 2.18699 2.19239 2.20911 2.21183 2.22610 2.23109 2.24058 2.25121 2.25633 2.26943 2.29043 2.29455 2.31568 2.31946 2.32272 2.33609 2.34251 2.35310 2.36214 2.37347 2.38124 2.39642 2.41305 2.42698 2.44584 2.45339 2.45671 2.49904 2.50810 2.51361 2.53450 2.53988 2.54818 2.54949 2.56098 2.57100 2.58570 2.58893 2.60934 2.61577 2.62298 2.62785 2.63361 2.65049 2.65881 2.66565 2.67590 2.68039 2.68933 2.69903 2.70088 2.70777 2.71459 2.71722 2.72288 2.73473 2.73631 2.74612 2.75118 2.75382 2.76011 2.76534 2.77681 2.78372 2.78805 2.78969 2.79080 2.79455 2.79874 2.80091 2.80631 2.81457 2.81949 2.82359 2.82760 2.83411 2.84096 2.85049 2.85957 2.86337 2.86980 2.87212 2.87992 2.88212 2.88473 2.89410 2.89834 2.90926 2.91380 2.92536 2.93154 2.94162 2.94778 2.95702 2.96424 2.96888 2.97456 2.97648 2.98035 2.98413 2.99330 3.00531 3.00724 3.01390 3.02075 3.02987 3.03287 3.04005 3.04150 3.04865 3.05529 3.06193 3.06884 3.06956 3.07461 3.08260 3.09157 3.10194 3.10678 3.11548 3.12198 3.13216 3.14121 3.15221 3.15646 3.15848 3.16313 3.16557 3.17385 3.17928 3.18323 3.19160 3.19251 3.19872 3.20316 3.20589 3.21577 3.21631 3.22681 3.23488 3.24171 3.24239 3.25793 3.26604 3.27273 3.27824 3.28233 3.28819 3.30010 3.30745 3.31370 3.32429 3.32782 3.34228 3.35044 3.35898 3.36429 3.37087 3.38033 3.38539 3.39538 3.40770 3.41588 3.41664 3.42809 3.43404 3.44606 3.44942 3.45816 3.47136 3.47965 3.48145 3.48520 3.49248 3.50222 3.51642 3.53519 3.54408 3.55040 3.56717 3.57447 3.58189 3.59137 3.59963 3.60885 3.62644 3.63012 3.64486 3.65374 3.65654 3.66663 3.67411 3.68796 3.69513 3.69852 3.70723 3.72581 3.73661 3.74111 3.74430 3.75709 3.76798 3.78784 3.79385 3.80776 3.81286 3.81712 3.82472 3.85266 3.86357 3.86739 3.87027 3.88194 3.88474 3.89269 3.91782 3.93460 3.94093 3.95002 3.98188 3.98828 3.99949 4.02458 4.02822 4.04719 4.06197 4.07188 4.07240 4.08823 4.09425 4.10794 4.10998 4.12058 4.12716 4.14306 4.14829 4.15866 4.16591 4.17503 4.18717 4.19728 4.20053 4.20694 4.21338 4.22707 4.22873 4.23478 4.23745 4.24254 4.24447 4.25139 4.26700 4.27172 4.27455 4.27875 4.28491 4.29367 4.29828 4.30016 4.30531 4.30990 4.32143 4.32746 4.33862 4.34839 4.35682 4.37476 4.37905 4.38392 4.38932 4.39538 4.40294 4.40626 4.42170 4.42561 4.43986 4.44851 4.45184 4.46719 4.46816 4.47917 4.49821 4.50135 4.50439 4.50555 4.50967 4.51028 4.52572 4.53780 4.54479 4.55854 4.56099 4.57418 4.57927 4.59657 4.62053 4.62699 4.63412 4.63932 4.64923 4.66930 4.67792 4.68372 4.68749 4.70634 4.71455 4.72970 4.74469 4.78180 4.79318 4.81881 4.84672 4.85133 4.85771 4.88628 4.89819 4.90030 4.90351 4.90437 4.92336 4.95092 4.96748 5.07170 5.13963 5.17194 5.21014 5.31458 5.33479 5.36565 5.36776 5.37278 5.40503 5.47689 5.52099 5.56506 5.60104 5.63358 5.68692 5.69578 5.69851 5.70282 5.71453 5.72146 5.72522 5.73318 5.74447 5.76981 5.78707 5.79440 5.80074 5.80673 5.83361 5.89479 5.92094 5.95258 6.00863 6.03307 6.08254 6.08807 6.12005 6.33754 6.43945 6.49251 6.93509 6.96143 6.97557 6.99041 7.01897 7.02317 7.03266 7.03722 7.05399 7.06499 7.08820 7.11440 7.11809 7.12290 7.13496 7.16162 7.16402 7.17036 7.17101 7.17452 7.18415 7.18928 7.20395 7.21830 7.22642 7.22885 7.23314 7.23665 7.25364 7.25851 7.29204 7.29887 7.31781 7.32882 7.34425 7.35044 7.35415 7.37105 7.38757 7.39342 7.39746 7.40501 7.40841 7.43887 7.44750 7.45446 7.48818 7.49150 7.51567 7.52226 7.52929 7.53383 7.56511 7.56883 7.59004 7.61379 7.62205 7.69960 7.71255 7.71419 7.73792 7.74840 7.74994 7.75658 7.76941 7.78292 7.80559 7.83391 7.84135 7.84743 7.84914 7.86553 7.87428 7.89057 7.89785 7.92456 7.92884 7.93291 7.98934 8.00674 8.02486 8.04006 8.07732 8.09467 8.10296 8.12562 8.14422 8.18093 8.22075 8.25827 8.27172 8.28490 8.32336 8.32515 8.35055 8.37010 8.37896 8.43295 8.54348 8.55277 8.63114 8.63560 8.91632 9.20129 9.32678 10.34053 10.36394 10.98159 10.99640 11.03828 23.84408 23.94076 24.16684 24.24992 24.27483 24.29802 24.30444 24.30799 24.33242 24.64294 24.68404 24.73506 24.84360 24.99001 25.16445 25.30879 25.34588 25.57430 25.60577 25.70200 27.02682 35.69808 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 -0.745124 -0.086089 0.634666 0.039148 0.518218 -0.579353 -0.011058 -0.266279 -0.404182 -0.252751 -0.165180 -0.291228 -0.170185 -0.377183 -0.370646 -0.409040 -0.393714 -0.322616 -0.345914 -0.055446 0.074395 0.508636 0.169529 0.190144 0.184637 0.193767 0.137478 0.155408 0.195525 0.230533 0.214208 0.146219 0.154695 0.144671 0.155575 0.155153 0.157787 0.156500 0.158587 0.159998 0.159187 0.161408 0.156216 0.155775 0.148563 0.152307 0.167581 0.309476 1.00000 -2.5235 -2.6820 -0.6339 3.7367 -63.4198 -107.0901 -123.7215 1.4679 -4.3003 0.0484 34.6574 -9.0130 -25.6444 1.4679 -4.3003 0.0484 109.0523 -5.7871 -5.1217 -50.2685 55.3101 94.2962 -11.7303 -8.6778 -6.1755 8.0435 -12475.2073 -1693.7295 -897.2832 128.5527 -268.0416 -83.3818 -22.1948 2.1240 3.2581 -2561.4472 -2603.3422 -453.9593 27.2596 -24.2385 20.9539 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point terbinafine CONF53 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6955176 RMSD=6.392e-09 Dipole=1.35805,-0.3305626,0.4557175 Quadrupole=16.9409489,2.1277051,-19.068654,14.6163676,2.5222034,0.1397978 PG=C01 [X(C21H26N1)] 0 1.0638752764 -0.4937162681 0.6798829875 0 2.3468008054 -0.1683460619 1.4544066659 0 3.1724702081 0.8576327143 0.737170839 0 2.7078155461 2.2085578156 0.6391718543 0 3.4789876063 3.1372643474 -0.1323782704 0 -5.4807195601 -3.0402092216 -1.2431001966 0 0.067965096 -1.2887862504 1.5352154974 0 4.3576635967 0.4854070508 0.1367135355 0 1.5214322357 2.6810205583 1.2658079297 0 1.3505673994 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