Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq calcfc EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 50 50 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt=calcfc freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 426.27329999999984 0 1 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.0053,.151,-.2883;1.1032,1.065,.2569;1.2766,1.5281,1.5565;2.3599,2.3611,1.838;3.2417,2.7028,.8086;3.0926,2.2433,-.5004;2.006,1.4158,-.7626;3.8024,2.5298,-1.2663;2.5282,2.742,2.8369;.5952,1.243,2.3515;-.0302,-1.1746,.4881;.6959,-2.2834,.036;.7247,-3.4676,.772;.0372,-3.5891,1.9856;-.6816,-2.4756,2.4388;-.7106,-1.2872,1.7106;-1.2869,-.4587,2.1076;-1.2301,-2.5351,3.3755;1.2906,-4.3136,.3896;1.2418,-2.2322,-.8997;-1.3817,.9217,-.1432;-1.4319,1.3596,.8568;-1.4732,2.0318,-1.096;-1.5414,2.9101,-1.8508;-2.6178,.0122,-.3055;-2.809,-.743,-1.2319;-3.4441,.1847,.7269;-4.6383,-.6364,.7216;-5.2266,-.4351,-.176;-5.1856,-.3516,1.6184;-4.3584,-1.6917,.7541;.4185,.0118,-1.757;1.5824,.7672,-2.0058;2.1574,.8091,-3.2713;1.5361,.0697,-4.2771;.3881,-.6938,-4.0538;-.1765,-.7246,-2.7778;-1.0686,-1.3061,-2.5893;-.0501,-1.2535,-4.8701;3.0497,1.3845,-3.4828;.0855,-4.865,2.791;.304,-5.7307,2.1576;.8687,-4.8134,3.5586;-.8631,-5.0475,3.3071;4.3773,3.5814,1.118;5.1549,3.8666,.2049;4.4976,3.9917,2.2741;2.1183,.092,-5.626;1.5562,-.553,-6.5132;3.1418,.7556,-5.8043; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-97935.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt=calcfc freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) n 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=4,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq calcfc 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 2 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 45 45 48 48 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 48 37 39 38 42 43 44 46 47 49 50 1.5367 1.5365 1.5842 1.5349 1.3905 1.4063 1.3952 1.0852 1.3978 1.0822 1.3953 1.4688 1.3908 1.0828 1.4647 1.4003 1.4036 1.3946 1.0845 1.4001 1.0872 1.4007 1.5097 1.3941 1.0872 1.0845 1.0929 1.4658 1.5432 1.1601 1.2105 1.3335 1.4493 1.0919 1.0885 1.0923 1.4097 1.3922 1.3906 1.3944 1.0826 1.3968 1.4693 1.3957 1.0824 1.0814 1.0947 1.0979 1.0952 1.2328 1.2326 1.2325 1.2328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 5 5 46 35 35 49 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 45 45 45 48 48 48 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 48 48 37 39 39 36 38 38 42 43 44 43 44 44 46 47 47 49 50 50 110.2147 107.7528 101.2047 111.0604 114.1886 111.8177 128.2934 110.7445 120.9616 118.9648 121.2611 119.7691 119.1522 121.1382 119.7093 122.8894 118.6115 118.4989 117.1448 120.4278 122.4274 120.8849 108.6152 130.4974 120.767 121.1426 117.9742 120.8411 120.145 119.0131 121.3975 119.0704 119.5315 117.6115 121.3375 121.043 121.2896 119.6181 119.0923 120.878 121.011 118.1035 108.5819 111.293 113.5551 106.7655 107.1923 109.1477 125.0756 109.7978 125.1265 115.751 110.0317 105.2488 109.6398 110.987 109.9142 110.924 110.3772 129.1678 120.4547 109.0429 129.7468 121.2085 117.1426 122.32 120.5374 122.7349 118.5312 118.7334 119.3852 119.6573 120.9575 119.0705 120.6069 120.3204 111.4722 110.8585 111.3788 107.4169 108.2894 107.2345 118.0399 118.173 123.7872 118.1763 118.0283 123.7954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 21 21 23 23 24 24 5 5 -1 -2 179.8169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 4 4 6 6 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 48 48 34 34 36 36 35 35 39 39 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 45 45 45 45 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 48 48 48 48 37 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 46 47 46 47 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 48 36 48 37 39 37 39 49 50 49 50 32 38 32 38 -57.3766 122.3522 63.954 -116.3172 -178.5789 1.1499 -92.4646 83.5375 148.1965 -35.8015 20.6391 -163.3589 -46.0025 71.2326 -165.1292 74.7994 -167.9656 -44.3274 -156.3639 -39.1288 84.5094 -1.2214 178.5647 -119.5895 60.1965 113.2425 -66.9714 -179.7686 1.0506 0.5272 -178.6536 179.8146 -0.6963 -0.4336 179.0555 -0.2133 179.9812 178.9799 -0.8256 -0.2058 179.9457 179.6025 -0.2461 0.3011 -179.7309 -179.8502 0.1178 179.3788 -0.6646 -0.4765 179.4801 0.0178 -179.3455 -179.9495 0.6871 -0.1239 -179.6465 179.2996 -0.223 176.9838 -3.3392 0.8581 -179.4649 -177.2072 3.8147 -1.0968 179.9251 -0.2623 179.4626 -179.9429 -0.218 -0.1183 -179.1075 -179.8419 1.1688 -0.122 179.7946 178.8704 -1.2131 -24.8347 94.7747 -145.9074 156.2106 -84.18 35.1379 0.7467 179.7538 -179.1703 -0.1632 -51.5951 128.4938 -171.5139 8.5751 73.2051 -106.706 -178.5291 1.5599 -59.6538 -179.292 61.3471 0.8941 -179.535 -178.9135 0.6574 179.6095 0.1461 -0.6232 179.9135 179.2503 -0.6413 -0.2221 179.8863 -0.2345 -179.9856 179.6591 -0.0919 0.2598 -179.6518 -179.9897 0.0987 -179.2738 0.7228 0.965 -179.0384 0.177 179.6419 -179.9126 -0.4477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 281 300 0.10000e-02 0.10000e-05 F 50 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= 0 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. NBasis= 529 RedAO= T EigKep= 2.86D-04 NBF= 529 NBsUse= 529 1.00D-06 EigRej= -1.00D+00 NBFU= 529 Berny optimization. local minimum Step number 3 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00082 0.00252 0.00273 0.00275 0.00284 0.00624 0.01005 0.01145 0.01423 0.01496 0.01540 0.01681 0.01699 0.01751 0.01768 0.01783 0.01857 0.01955 0.01984 0.02042 0.02072 0.02117 0.02191 0.02243 0.02257 0.02363 0.02410 0.02518 0.02651 0.02683 0.02689 0.02697 0.02802 0.02830 0.04529 0.04763 0.04932 0.05633 0.05863 0.06066 0.06253 0.07405 0.08482 0.08503 0.08678 0.08826 0.09239 0.11173 0.11245 0.11262 0.11359 0.11535 0.11871 0.12033 0.12222 0.12344 0.12478 0.12527 0.12647 0.13007 0.13286 0.14332 0.14723 0.14914 0.15075 0.16652 0.17330 0.17445 0.17641 0.18175 0.18318 0.18492 0.18917 0.18972 0.19070 0.19394 0.19749 0.20076 0.20432 0.21315 0.21559 0.22741 0.22882 0.22940 0.23270 0.24196 0.24306 0.24380 0.25141 0.27408 0.28534 0.29383 0.29955 0.31672 0.31972 0.32432 0.32865 0.33103 0.33454 0.34056 0.34399 0.34709 0.34745 0.34868 0.34943 0.35499 0.35759 0.35836 0.35855 0.36073 0.36459 0.36502 0.36832 0.36984 0.37051 0.37305 0.37876 0.38545 0.38978 0.39075 0.40910 0.41674 0.42001 0.42894 0.43416 0.44557 0.45360 0.46794 0.46897 0.46970 0.47218 0.47478 0.47760 0.48404 0.50850 0.51571 0.51697 0.58833 0.58844 0.76861 0.76957 0.88212 1.27103 -3.65443024e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.90355 2.90246 2.99362 2.90059 2.62742 2.65727 2.63654 2.05083 2.64157 2.04514 2.63686 2.77551 2.62814 2.04612 2.76783 2.64754 2.65114 2.63429 2.04957 2.64690 2.05459 2.64569 2.85292 2.63555 2.05436 2.04939 2.06537 2.76990 2.91634 2.19227 2.28730 2.52011 2.73884 2.06339 2.05703 2.06412 2.66408 2.63067 2.62769 2.63511 2.04589 2.63953 2.77649 2.63736 2.04535 2.04356 2.06897 2.07481 2.06903 2.32961 2.32935 2.32916 2.32969 1.92404 1.87911 1.76609 1.93982 1.99313 1.95106 2.23861 1.93320 2.11137 2.07620 2.11616 2.09073 2.07958 2.11424 2.08936 2.14487 2.07016 2.06816 2.04444 2.10198 2.13676 2.10987 1.89555 2.27772 2.10505 2.11702 2.05895 2.10929 2.09635 2.07753 2.11860 2.07855 2.08603 2.05264 2.11574 2.11463 2.11720 2.08790 2.07809 2.10956 2.11307 2.06043 1.89504 1.94230 1.98326 1.86348 1.87096 1.90363 2.18313 1.91605 2.18400 2.02016 1.92046 1.83695 1.91347 1.93711 1.91836 1.93601 1.92650 2.25436 2.10232 1.90307 2.26446 2.11561 2.04441 2.13493 2.10384 2.14213 2.06870 2.07235 2.08373 2.08845 2.11100 2.07809 2.10513 2.09993 1.94513 1.93418 1.94500 1.87290 1.89077 1.87270 2.06021 2.06254 2.16043 2.06262 2.06004 2.16052 3.13885 3.13970 -0.99826 2.13881 1.12043 -2.02568 -3.11387 0.02320 -1.59603 1.47340 2.60500 -0.60876 0.37805 -2.83571 -0.80662 1.23948 -2.88670 1.30219 -2.93489 -0.77789 -2.73139 -0.68529 1.47172 -0.02454 3.11233 -2.09088 1.04599 1.97113 -1.17519 -3.13689 0.01913 0.00963 -3.11752 3.13702 -0.01414 -0.00871 3.12331 -0.00334 -3.14144 3.12403 -0.01407 -0.00412 3.14041 3.13403 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0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00087 -0.00090 -0.00088 -0.00086 -0.00090 -0.00087 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 2.90356 2.90247 2.99361 2.90059 2.62742 2.65727 2.63654 2.05082 2.64157 2.04514 2.63686 2.77551 2.62814 2.04612 2.76783 2.64755 2.65113 2.63429 2.04957 2.64691 2.05459 2.64568 2.85291 2.63556 2.05436 2.04939 2.06537 2.76990 2.91634 2.19227 2.28730 2.52010 2.73884 2.06339 2.05703 2.06412 2.66408 2.63067 2.62769 2.63511 2.04589 2.63953 2.77649 2.63736 2.04535 2.04356 2.06897 2.07481 2.06903 2.32961 2.32935 2.32916 2.32969 1.92404 1.87912 1.76609 1.93981 1.99312 1.95106 2.23861 1.93320 2.11137 2.07620 2.11616 2.09073 2.07958 2.11424 2.08936 2.14487 2.07016 2.06816 2.04444 2.10198 2.13676 2.10987 1.89555 2.27772 2.10505 2.11702 2.05895 2.10929 2.09635 2.07753 2.11860 2.07855 2.08602 2.05264 2.11571 2.11466 2.11720 2.08790 2.07809 2.10956 2.11307 2.06043 1.89504 1.94230 1.98325 1.86347 1.87096 1.90363 2.18313 1.91605 2.18400 2.02016 1.92046 1.83695 1.91347 1.93711 1.91836 1.93601 1.92650 2.25436 2.10232 1.90307 2.26446 2.11561 2.04441 2.13493 2.10384 2.14213 2.06870 2.07235 2.08373 2.08845 2.11100 2.07809 2.10513 2.09993 1.94512 1.93419 1.94501 1.87288 1.89077 1.87272 2.06021 2.06254 2.16043 2.06262 2.06004 2.16053 3.13885 3.13970 -0.99828 2.13880 1.12041 -2.02570 -3.11389 0.02318 -1.59609 1.47337 2.60494 -0.60879 0.37799 -2.83574 -0.80661 1.23949 -2.88669 1.30221 -2.93488 -0.77787 -2.73138 -0.68529 1.47172 -0.02453 3.11235 -2.09087 1.04601 1.97115 -1.17516 -3.13689 0.01914 0.00963 -3.11753 3.13702 -0.01413 -0.00871 3.12332 -0.00334 -3.14144 3.12403 -0.01407 -0.00412 3.14041 3.13403 -0.00463 0.00510 -3.13658 -3.13942 0.00209 3.13907 -0.00311 0.00028 3.14129 0.00128 -3.12839 -3.14022 0.01329 -0.00234 -3.13394 3.12846 -0.00314 3.08598 -0.06085 0.01417 -3.13265 -3.09016 0.06859 -0.01886 3.13989 -0.00435 3.13271 -3.14077 -0.00371 -0.00119 -3.12270 -3.13822 0.02345 -0.00354 3.13734 3.11799 -0.02433 -0.51975 1.56471 -2.63430 2.64264 -1.55609 0.52809 0.01389 3.13883 -3.12699 -0.00205 -0.88976 2.25363 -2.98354 0.15986 1.28816 -1.85162 -3.11747 0.02593 -1.03936 -3.12750 1.07246 0.01787 -3.13271 -3.11948 0.01312 3.13470 0.00282 -0.01202 3.13928 3.12577 -0.01329 -0.00477 3.13935 -0.00441 -3.14123 3.13470 -0.00213 0.00532 -3.13482 -3.14105 0.00200 -3.13771 0.00374 0.00846 -3.13328 0.00305 3.13496 -3.14001 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001864 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.301307e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 45 45 48 48 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 48 37 39 38 42 43 44 46 47 49 50 1.5365 1.5359 1.5842 1.5349 1.3904 1.4062 1.3952 1.0853 1.3979 1.0822 1.3954 1.4687 1.3908 1.0828 1.4647 1.401 1.4029 1.394 1.0846 1.4007 1.0872 1.4 1.5097 1.3947 1.0871 1.0845 1.0929 1.4658 1.5433 1.1601 1.2104 1.3336 1.4493 1.0919 1.0885 1.0923 1.4098 1.3921 1.3905 1.3944 1.0826 1.3968 1.4693 1.3956 1.0824 1.0814 1.0948 1.0979 1.0949 1.2328 1.2326 1.2325 1.2328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 5 5 46 35 35 49 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 45 45 45 48 48 48 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 48 48 37 39 39 36 38 38 42 43 44 43 44 44 46 47 47 49 50 50 110.2394 107.6654 101.1896 111.1433 114.1978 111.7873 128.2628 110.7642 120.9725 118.9574 121.2472 119.7902 119.1513 121.1372 119.7113 122.8919 118.6112 118.4967 117.1378 120.4346 122.4275 120.8865 108.6072 130.5035 120.6102 121.2963 117.9692 120.8534 120.1121 119.0338 121.3869 119.0922 119.5204 117.6074 121.2229 121.1596 121.3066 119.6278 119.0656 120.8688 121.0703 118.054 108.5778 111.2853 113.6322 106.7693 107.1982 109.07 125.0843 109.7815 125.1341 115.7467 110.034 105.2497 109.6338 110.9883 109.914 110.9254 110.3803 129.1653 120.4538 109.0381 129.7439 121.2156 117.1361 122.3227 120.541 122.7351 118.5275 118.7368 119.3892 119.6593 120.9515 119.0658 120.615 120.3169 111.4479 110.8205 111.4403 107.3095 108.333 107.2981 118.0415 118.175 123.7835 118.1793 118.0317 123.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 21 23 24 5 -1 179.843 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 4 4 6 6 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 48 48 34 34 36 36 35 35 39 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 45 45 45 45 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 48 48 48 48 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 46 47 46 47 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 48 36 48 37 39 37 39 49 50 49 50 32 38 32 -57.1958 122.545 64.1961 -116.0631 -178.4118 1.329 -91.4459 84.4196 149.2553 -34.8793 21.6604 -162.4742 -46.2159 71.0169 -165.3957 74.6102 -168.157 -44.5696 -156.497 -39.2642 84.3232 -1.4061 178.3234 -119.7987 59.9308 112.9373 -67.3332 -179.7308 1.0964 0.5519 -178.621 179.7382 -0.81 -0.4992 178.9527 -0.1916 -179.9913 178.9936 -0.8061 -0.236 179.9322 179.5667 -0.2652 0.2922 -179.7124 -179.8758 0.1196 179.8573 -0.1761 0.018 179.9846 0.0738 -179.2429 -179.9215 0.7618 -0.1346 -179.5612 179.2467 -0.1799 176.8112 -3.4878 0.8111 -179.4879 -177.0513 3.9314 -1.0801 179.9026 -0.2489 179.4917 -179.9531 -0.2125 -0.0676 -178.9173 -179.807 1.3432 -0.2034 179.7557 178.6471 -1.3938 -29.7296 89.703 -150.8839 151.4616 -89.1059 30.3073 0.7958 179.842 -179.1635 -0.1173 -50.9789 129.1247 -170.9434 9.1601 73.8071 -106.0893 -178.6187 1.4849 -59.5502 -179.1918 61.4481 1.0246 -179.491 -178.7321 0.7523 179.6049 0.1616 -0.6892 179.8675 179.0925 -0.7621 -0.2736 179.8717 -0.2526 -179.9794 179.6048 -0.122 0.3049 -179.6116 -179.9688 0.1147 -179.7792 0.2125 0.4829 -179.5254 0.1751 179.6201 -179.9095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0625264771 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.27329999999984 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.0053,.151,-.2883;1.1032,1.065,.2569;1.2766,1.5281,1.5565;2.3599,2.3611,1.838;3.2417,2.7028,.8086;3.0926,2.2433,-.5004;2.006,1.4157,-.7626;3.8024,2.5298,-1.2663;2.5282,2.742,2.8369;.5952,1.243,2.3515;-.0302,-1.1746,.4881;.6959,-2.2834,.036;.7247,-3.4676,.772;.0372,-3.5891,1.9856;-.6816,-2.4756,2.4388;-.7106,-1.2872,1.7106;-1.2869,-.4587,2.1076;-1.2301,-2.5351,3.3755;1.2906,-4.3136,.3896;1.2419,-2.2322,-.8997;-1.3817,.9217,-.1432;-1.4319,1.3596,.8568;-1.4732,2.0318,-1.096;-1.5414,2.9101,-1.8508;-2.6178,.0122,-.3055;-2.809,-.743,-1.2319;-3.4441,.1847,.7269;-4.6383,-.6364,.7216;-5.2266,-.4351,-.176;-5.1856,-.3516,1.6184;-4.3584,-1.6917,.7541;.4185,.0117,-1.757;1.5824,.7672,-2.0058;2.1574,.8091,-3.2713;1.5361,.0697,-4.2771;.3881,-.6938,-4.0538;-.1765,-.7246,-2.7778;-1.0686,-1.3061,-2.5893;-.0501,-1.2535,-4.8701;3.0497,1.3845,-3.4828;.0855,-4.865,2.791;.304,-5.7307,2.1576;.8687,-4.8134,3.5586;-.8631,-5.0475,3.3071;4.3773,3.5814,1.118;5.1549,3.8666,.2049;4.4976,3.9917,2.2741;2.1183,.092,-5.626;1.5562,-.553,-6.5132;3.1418,.7556,-5.8043; 0.000000 1.536698 0.000000 2.634955 1.390453 0.000000 3.872987 2.399798 1.395236 0.000000 4.272903 2.749508 2.408436 1.397792 0.000000 3.744322 2.433083 2.835541 2.453365 1.395340 0.000000 2.422778 1.406258 2.433685 2.789657 2.377433 1.390823 0.000000 4.594944 3.428037 3.918017 3.427210 2.156300 1.082753 2.172966 0.000000 4.785299 3.391074 2.163234 1.082245 2.150469 3.421285 3.871482 4.301731 0.000000 2.919247 2.162646 1.085184 2.151235 3.393357 3.920600 3.423147 5.002998 2.493755 0.000000 1.536482 2.520701 3.186508 4.476198 5.083526 4.734100 3.524285 5.611549 5.234725 3.115850 0.000000 2.554016 3.380254 4.144409 5.252364 5.651507 5.150034 4.004703 5.874750 6.037941 4.219848 1.400335 0.000000 3.840757 4.577427 5.086925 6.146895 6.664090 6.311940 5.276732 7.042400 6.787910 4.970073 2.430677 1.394597 0.000000 4.377279 5.077881 5.282577 6.389193 7.158314 7.037948 6.039633 7.886185 6.856573 4.877965 2.841911 2.437125 1.400081 0.000000 3.846213 4.525637 4.543364 5.745003 6.698091 6.719473 5.710901 7.673783 6.138740 3.932658 2.433476 2.776267 2.395807 1.400669 0.000000 2.561516 3.306877 3.449379 4.770107 5.687992 5.640666 4.560944 6.617976 5.290777 2.918519 1.403560 2.403084 2.774044 2.435896 1.394078 0.000000 2.784732 3.385110 3.289729 4.617644 5.673585 5.769104 4.753386 6.798128 5.032958 2.549022 2.171324 3.398912 3.858000 3.401116 2.131680 1.084523 0.000000 4.705195 5.303793 5.108978 6.262961 7.349868 7.519429 6.573090 8.516161 6.500941 4.319069 3.409929 3.863314 3.386636 2.156139 1.087163 2.144572 2.433567 0.000000 4.698009 5.383448 5.957054 6.913232 7.294622 6.858004 5.887672 7.475481 7.569808 5.933645 3.406924 2.144858 1.087231 2.154739 3.386229 3.861178 4.945217 4.293304 0.000000 2.758353 3.496856 4.491448 5.462873 5.592058 4.859477 3.729601 5.419120 6.352868 4.802612 2.159265 1.084509 2.142001 3.408374 3.860564 3.393871 4.310865 4.947676 2.448866 0.000000 1.584173 2.521031 3.213042 4.471803 5.045217 4.679139 3.479151 5.542782 5.242371 3.199307 2.572887 3.823749 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7.242951 7.999432 7.714948 6.325978 6.951624 7.833624 8.712220 8.755901 7.992460 7.037630 6.613727 8.329386 9.504312 1.094849 0.000000 6.336849 6.738822 6.661926 7.522434 8.334635 8.420315 7.648992 9.239739 7.768628 6.190260 4.843019 4.312589 3.061232 2.159397 3.055721 4.307252 5.107805 3.166337 3.173505 5.124567 7.201698 7.141649 8.612337 9.739531 7.126408 7.298207 7.241408 7.544928 8.446309 7.860558 6.775334 7.174774 7.890167 8.909352 9.222216 8.636462 7.588755 7.317649 9.160222 9.598632 1.097941 1.766207 0.000000 6.380439 7.094663 7.103046 8.175062 9.089613 9.109935 8.149897 9.991349 8.462411 6.491029 4.864256 4.570062 3.399208 2.164802 2.702854 4.077792 4.744207 2.504650 3.724973 5.500462 6.922781 6.879549 8.370180 9.519558 6.490865 6.589046 6.420374 6.419613 7.308500 6.670358 5.547656 7.283340 8.252018 9.321105 9.477986 8.668798 7.518385 7.015054 9.083259 10.144313 1.094884 1.775264 1.766105 0.000000 5.740021 4.217960 3.744632 2.465259 1.468737 2.461670 3.721356 2.668606 2.660625 4.614739 6.515421 6.992650 7.930631 8.423733 8.014133 7.082396 7.056600 8.620985 8.482229 6.877955 6.463869 6.222462 6.434947 6.642304 7.978724 8.706219 8.536580 9.963054 10.487058 10.355826 10.215623 6.056102 5.048524 5.646018 7.036240 7.805980 7.378962 8.202554 8.878510 5.268403 9.614367 10.243187 9.405206 10.295272 0.000000 6.377523 4.926001 4.726144 3.570149 2.319337 2.717537 4.105726 2.404324 3.884950 5.681964 7.240280 7.586924 8.576525 9.218813 8.918950 7.968343 8.016801 9.604528 9.029198 7.305935 7.171540 7.072663 6.985148 7.050095 8.686015 9.307582 9.365531 10.789366 11.235783 11.256126 11.035779 6.414098 5.220687 5.515158 6.899325 7.852084 7.641739 8.561110 8.891632 4.918606 10.421410 10.963385 10.229513 11.167863 1.232779 0.000000 6.448848 4.914737 4.118137 2.723766 2.320827 3.567742 4.697254 3.893003 2.399446 4.774161 7.096401 7.650219 8.471016 8.792652 8.297754 7.451875 7.331535 8.774324 9.066729 7.674605 7.058115 6.640659 7.125876 7.385579 8.551199 9.383916 8.945804 10.363396 10.963560 10.640677 10.638440 6.980251 6.100113 6.808400 8.189414 8.881237 8.342831 9.093475 9.961030 6.483496 9.895770 10.609545 9.594426 10.512281 1.232641 2.174646 0.000000 5.744772 6.048080 7.372275 7.804622 7.034126 5.643255 5.041226 5.271159 8.877167 8.201883 6.603711 6.304502 7.453282 8.706416 8.912520 7.981207 8.466397 9.953632 7.503618 5.343157 6.555486 7.498330 6.095535 5.963335 7.119237 6.649518 8.439438 9.293071 9.146431 10.290385 9.266995 4.226572 3.721183 2.461723 1.469253 2.466385 3.747658 4.618583 2.661584 2.670439 9.975224 9.895660 10.447248 10.751175 7.921990 7.580844 9.125578 0.000000 6.456190 6.974991 8.337781 8.881003 8.188127 6.806652 6.094590 6.486769 9.960744 9.094717 7.203958 6.828843 7.888230 9.146484 9.418246 8.555939 9.071803 10.453762 7.864934 5.872581 7.169211 8.181263 6.727485 6.588946 7.500006 6.851713 8.827039 9.520295 9.271007 10.559868 9.441619 4.922820 4.696684 3.567475 2.321248 2.726377 4.121288 4.780439 2.402271 3.894630 10.352759 10.172930 10.910855 11.093119 9.125973 8.810075 10.320703 1.232537 0.000000 6.379262 6.401930 7.632281 7.848009 6.894302 5.508665 5.209771 4.917057 8.887670 8.557495 7.309197 7.026810 8.184068 9.448112 9.647049 8.690755 9.151035 10.689781 8.218917 6.052393 7.243467 8.099216 6.706616 6.484994 7.990859 7.645666 9.285139 10.241137 10.136784 11.201051 10.260794 4.934586 4.105988 2.718042 2.319710 3.570574 4.728908 5.684559 3.885729 2.406852 10.717624 10.673308 11.092378 11.542642 7.578291 7.060101 8.807448 1.232820 2.174646 0.000000 0.1322982 0.1083703 0.0820281 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 517 517 517 MxSgAt= 50 MxSgA2= 50. 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. NBasis= 529 RedAO= T EigKep= 2.85D-04 NBF= 529 NBsUse= 529 1.00D-06 EigRej= -1.00D+00 NBFU= 529 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 517 517 517 MxSgAt= 50 MxSgA2= 50. 1 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. 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. MDV= 5502925815 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 153 IRICut= 382 DoRegI=T DoRafI=T ISym2E= 0. 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 4.76D-14 1.00D-09 XBig12= 2.18D-01 1.32D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.76D-14 1.00D-09 XBig12= 2.77D-02 4.80D-02. 147 vectors produced by pass 2 Test12= 4.76D-14 1.00D-09 XBig12= 5.79D-04 2.89D-03. 147 vectors produced by pass 3 Test12= 4.76D-14 1.00D-09 XBig12= 2.58D-06 1.72D-04. 147 vectors produced by pass 4 Test12= 4.76D-14 1.00D-09 XBig12= 7.06D-09 6.47D-06. 132 vectors produced by pass 5 Test12= 4.76D-14 1.00D-09 XBig12= 8.05D-12 2.18D-07. 37 vectors produced by pass 6 Test12= 4.76D-14 1.00D-09 XBig12= 8.08D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 904 with 153 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 423.995 105.778 422.261 -57.464 32.874 578.054 -2.83575280e+00 -2.96838885e+00 3.71418937e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 6 7 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 7 8 8 7 8 8 0.000210467 -0.000210177 0.000095824 -0.000052119 0.000007456 -0.000126269 0.000040566 0.000002071 -0.000039606 -0.000056977 -0.000007399 0.000002155 0.000023286 0.000006333 -0.000011624 -0.000029137 -0.000035855 -0.000030587 0.000039105 -0.000022901 0.000033596 -0.000000284 -0.000003041 -0.000010699 -0.000005872 -0.000015222 0.000005178 -0.000006486 0.000011374 0.000022232 -0.000202631 0.000237877 0.000070691 0.000061685 -0.000087238 -0.000030437 0.000053044 0.000042702 -0.000079404 -0.000100518 0.000027131 0.000019398 0.000019489 -0.000100342 -0.000031990 0.000021416 0.000008110 -0.000080522 0.000003408 -0.000029483 0.000006584 -0.000019992 -0.000006926 -0.000019249 -0.000006988 0.000016081 0.000007021 0.000008731 0.000010479 0.000002704 -0.000013740 0.000065563 0.000030199 0.000000705 -0.000032745 0.000015135 -0.000008287 -0.000068888 -0.000016830 -0.000003060 0.000013707 -0.000000584 -0.000057785 0.000035712 -0.000070266 0.000033295 0.000006673 0.000014747 0.000019076 -0.000004251 0.000051536 -0.000011448 0.000000967 -0.000014579 0.000005255 -0.000001989 0.000004143 0.000000522 0.000001690 -0.000001176 0.000002783 0.000001754 0.000001711 -0.000008020 0.000051204 0.000043196 0.000024153 0.000043715 -0.000049917 -0.000006491 -0.000001006 0.000069267 0.000009248 0.000010897 -0.000000176 -0.000027988 0.000025155 0.000037288 0.000042047 -0.000015580 -0.000000401 -0.000014009 0.000001846 -0.000014525 -0.000008324 -0.000002586 0.000007700 0.000008355 0.000006961 0.000001992 -0.000030220 -0.000048274 -0.000015787 0.000013127 0.000021474 0.000008673 0.000000880 0.000001640 0.000014675 0.000041624 0.000028355 0.000047821 -0.000034937 0.000004320 -0.000016804 -0.000004279 0.000012027 0.000018414 0.000024565 -0.000026397 -0.000003400 0.000001328 0.000004483 0.000064850 0.000017866 -0.000008550 -0.000010552 -0.000016433 0.000021095 -0.000021345 0.000237877 0.000048565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1540.27897564431 -1540.27897744293 -0.000001798611 -1540.27897746642 -0.000000023492 -1540.27897746652 -0.000000000104 -1540.27897746719 -0.000000000667 -1540.27897746717 0.000000000022 -1540.27897747 6 1.526215940445e+03 -1.014896651613e+04 3.800316941493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1121723 IEndB= 1121723 NGot= 5502926848 MDV= 5502348664 LenX= 5502348664 LenY= 5502068294 Requested convergence on RMS density matrix=1.00D-08 within 512 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 /mnt/data/applications/G09/g09/l716.exe) PT19519.700S 2024-05-22T17:00:57.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 21 23 24 25 26 27 28 32 33 34 35 36 37 41 45 46 47 48 49 50 C C C C C C C C C C C C C C C N C O O C C C C C C C C N O O N O O -0.164904 0.122257 -0.017322 0.035097 0.288937 -0.007871 0.083853 0.154496 -0.030615 -0.047366 0.175317 -0.045876 -0.041725 -0.023039 0.386260 -0.506595 0.667631 -0.482644 -0.440149 0.338471 0.061643 0.090566 -0.015183 0.293189 0.029902 0.010218 -0.021432 0.383184 -0.411857 -0.417652 0.382239 -0.416962 -0.412068 0.00000 -19.16696 -14.58403 -14.58350 -14.35681 -10.35044 -10.27176 -10.26260 -10.26150 -10.25971 -10.25395 -10.24898 -10.23200 -10.22949 -10.22871 -10.22805 -10.22787 -10.22676 -10.22635 -10.22368 -10.22214 -10.21720 -10.21550 -10.20579 -10.20176 -10.19921 -10.19613 -10.19512 -10.18438 -1.23517 -1.23473 -1.13182 -1.06109 -1.06068 -1.04457 -0.93625 -0.92252 -0.89287 -0.87934 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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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H N O O N O O -0.164452 0.121968 -0.195346 -0.160236 0.288936 -0.207359 0.084005 0.199488 0.195335 0.178235 0.155266 -0.187288 -0.194365 0.175260 -0.196276 -0.201915 0.159685 0.149070 0.148248 0.156374 -0.270087 0.247073 0.386247 -0.506662 0.667228 -0.482371 -0.440288 -0.235856 0.190726 0.193664 0.190001 0.061648 0.090578 -0.213292 0.293247 -0.163163 -0.184955 0.195332 0.192876 0.198131 -0.534047 0.168409 0.176188 0.168033 0.383193 -0.411873 -0.417685 0.382187 -0.417022 -0.412094 0.00000 -2.83540299e+00 -2.96853964e+00 3.70463297e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2069 -7.5453 9.4162 14.0547 -200.1747 -200.6256 -224.0768 -16.5398 -3.6090 -1.3590 8.1177 7.6668 -15.7845 -16.5398 -3.6090 -1.3590 -607.2932 -283.8989 685.9929 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AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.006,.1474,-.2857;1.1032,1.0609,.2586;1.279,1.521,1.5587;2.3618,2.3548,1.8396;3.2404,2.7005,.8087;3.0889,2.2438,-.501;2.0032,1.4148,-.7622;3.7963,2.533,-1.268;2.5323,2.7332,2.8391;.5998,1.2328,2.3546;-.0315,-1.1777,.4904;.712,-2.279,.0463;.745,-3.4628,.7817;.0442,-3.5923,1.9875;-.6923,-2.4876,2.4317;-.7253,-1.2984,1.7038;-1.315,-.4768,2.0954;-1.2518,-2.5534,3.3615;1.3246,-4.3025,.4061;1.2684,-2.2209,-.8829;-1.3806,.9213,-.1404;-1.4307,1.357,.8608;-1.4678,2.0339,-1.0906;-1.5332,2.9142,-1.8434;-2.6201,.0173,-.3072;-2.8082,-.7419,-1.231;-3.4534,.2001,.7178;-4.6529,-.6133,.7069;-5.2319,-.4139,-.1971;-5.2062,-.3194,1.597;-4.3801,-1.6702,.7484;.4169,.0082,-1.7546;1.5785,.7666,-2.0051;2.1518,.8099,-3.2712;1.5318,.0678,-4.2759;.3868,-.6998,-4.0506;-.1763,-.7314,-2.774;-1.0662,-1.3158,-2.5842;-.0501,-1.262,-4.8658;3.0422,1.3878,-3.4841;.102,-4.8677,2.7932;.2549,-5.7407,2.1504;.9338,-4.8396,3.5093;-.8174,-5.02,3.3679;4.3754,3.5801,1.1173;5.1451,3.8761,.2009;4.5033,3.9803,2.2761;2.1122,.0912,-5.6254;1.5566,-.5637,-6.5094;3.1279,.7659,-5.8076; Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq calcfc EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 0 426.27329999999984 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.006,.1474,-.2857;1.1032,1.0609,.2586;1.279,1.521,1.5587;2.3618,2.3548,1.8396;3.2404,2.7005,.8087;3.0889,2.2438,-.501;2.0032,1.4148,-.7622;3.7963,2.533,-1.268;2.5323,2.7332,2.8391;.5998,1.2328,2.3546;-.0315,-1.1777,.4904;.712,-2.279,.0463;.745,-3.4628,.7817;.0442,-3.5923,1.9875;-.6923,-2.4876,2.4317;-.7253,-1.2984,1.7038;-1.315,-.4768,2.0954;-1.2518,-2.5534,3.3615;1.3246,-4.3025,.4061;1.2684,-2.2209,-.8829;-1.3806,.9213,-.1404;-1.4307,1.357,.8608;-1.4678,2.0339,-1.0906;-1.5332,2.9142,-1.8434;-2.6201,.0173,-.3072;-2.8082,-.7419,-1.231;-3.4534,.2001,.7178;-4.6529,-.6133,.7069;-5.2319,-.4139,-.1971;-5.2062,-.3194,1.597;-4.3801,-1.6702,.7484;.4169,.0082,-1.7546;1.5785,.7666,-2.0051;2.1518,.8099,-3.2712;1.5318,.0678,-4.2759;.3868,-.6998,-4.0506;-.1763,-.7314,-2.774;-1.0662,-1.3158,-2.5842;-.0501,-1.262,-4.8658;3.0422,1.3878,-3.4841;.102,-4.8677,2.7932;.2549,-5.7407,2.1504;.9338,-4.8396,3.5093;-.8174,-5.02,3.3679;4.3754,3.5801,1.1173;5.1451,3.8761,.2009;4.5033,3.9803,2.2761;2.1122,.0912,-5.6254;1.5566,-.5637,-6.5094;3.1279,.7659,-5.8076; Opt freq calcfc Redundant internal coordinates found in file. 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-97936.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 45 45 48 48 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 48 37 39 38 42 43 44 46 47 49 50 1.5365 1.5359 1.5842 1.5349 1.3904 1.4062 1.3952 1.0853 1.3979 1.0822 1.3954 1.4687 1.3908 1.0828 1.4647 1.401 1.4029 1.394 1.0846 1.4007 1.0872 1.4 1.5097 1.3947 1.0871 1.0845 1.0929 1.4658 1.5433 1.1601 1.2104 1.3336 1.4493 1.0919 1.0885 1.0923 1.4098 1.3921 1.3905 1.3944 1.0826 1.3968 1.4693 1.3956 1.0824 1.0814 1.0948 1.0979 1.0949 1.2328 1.2326 1.2325 1.2328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 5 5 46 35 35 49 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 45 45 45 48 48 48 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 48 48 37 39 39 36 38 38 42 43 44 43 44 44 46 47 47 49 50 50 110.2394 107.6654 101.1896 111.1433 114.1978 111.7873 128.2628 110.7642 120.9725 118.9574 121.2472 119.7902 119.1513 121.1372 119.7113 122.8919 118.6112 118.4967 117.1378 120.4346 122.4275 120.8865 108.6072 130.5035 120.6102 121.2963 117.9692 120.8534 120.1121 119.0338 121.3869 119.0922 119.5204 117.6074 121.2229 121.1596 121.3066 119.6278 119.0656 120.8688 121.0703 118.054 108.5778 111.2853 113.6322 106.7693 107.1982 109.07 125.0843 109.7815 125.1341 115.7467 110.034 105.2497 109.6338 110.9883 109.914 110.9254 110.3803 129.1653 120.4538 109.0381 129.7439 121.2156 117.1361 122.3227 120.541 122.7351 118.5275 118.7368 119.3892 119.6593 120.9515 119.0658 120.615 120.3169 111.4479 110.8205 111.4403 107.3095 108.333 107.2981 118.0415 118.175 123.7835 118.1793 118.0317 123.789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 21 21 23 23 24 24 5 5 -1 -2 179.843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 4 4 6 6 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 48 48 34 34 36 36 35 35 39 39 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 45 45 45 45 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 48 48 48 48 37 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 46 47 46 47 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 48 36 48 37 39 37 39 49 50 49 50 32 38 32 38 -57.1958 122.545 64.1961 -116.0631 -178.4118 1.329 -91.4459 84.4196 149.2553 -34.8793 21.6604 -162.4742 -46.2159 71.0169 -165.3957 74.6102 -168.157 -44.5696 -156.497 -39.2642 84.3232 -1.4061 178.3234 -119.7987 59.9308 112.9373 -67.3332 -179.7308 1.0964 0.5519 -178.621 179.7382 -0.81 -0.4992 178.9527 -0.1916 -179.9913 178.9936 -0.8061 -0.236 179.9322 179.5667 -0.2652 0.2922 -179.7124 -179.8758 0.1196 179.8573 -0.1761 0.018 179.9846 0.0738 -179.2429 -179.9215 0.7618 -0.1346 -179.5612 179.2467 -0.1799 176.8112 -3.4878 0.8111 -179.4879 -177.0513 3.9314 -1.0801 179.9026 -0.2489 179.4917 -179.9531 -0.2125 -0.0676 -178.9173 -179.807 1.3432 -0.2034 179.7557 178.6471 -1.3938 -29.7296 89.703 -150.8839 151.4616 -89.1059 30.3073 0.7958 179.842 -179.1635 -0.1173 -50.9789 129.1247 -170.9434 9.1601 73.8071 -106.0893 -178.6187 1.4849 -59.5502 -179.1918 61.4481 1.0246 -179.491 -178.7321 0.7523 179.6049 0.1616 -0.6892 179.8675 179.0925 -0.7621 -0.2736 179.8717 -0.2526 -179.9794 179.6048 -0.122 0.3049 -179.6116 -179.9688 0.1147 -179.7792 0.2125 0.4829 -179.5254 0.1751 179.6201 -179.9095 -0.4645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00014 0.00081 0.00255 0.00261 0.00280 0.00294 0.00632 0.01022 0.01146 0.01424 0.01495 0.01547 0.01669 0.01701 0.01752 0.01769 0.01781 0.01860 0.01956 0.01985 0.02043 0.02070 0.02121 0.02191 0.02241 0.02323 0.02368 0.02412 0.02517 0.02652 0.02681 0.02688 0.02691 0.02801 0.02830 0.04547 0.04753 0.04933 0.05641 0.05846 0.06074 0.06243 0.07408 0.08484 0.08504 0.08677 0.08836 0.09249 0.11173 0.11249 0.11258 0.11357 0.11534 0.11873 0.12031 0.12230 0.12343 0.12483 0.12532 0.12644 0.13011 0.13281 0.14356 0.14721 0.14904 0.15039 0.16648 0.17332 0.17448 0.17641 0.18169 0.18331 0.18494 0.18927 0.18981 0.19075 0.19394 0.19756 0.20077 0.20436 0.21301 0.21559 0.22744 0.22883 0.22927 0.23278 0.24201 0.24309 0.24388 0.25159 0.27429 0.28542 0.29403 0.29954 0.31666 0.31979 0.32454 0.32864 0.33112 0.33418 0.34069 0.34398 0.34713 0.34751 0.34863 0.34943 0.35501 0.35759 0.35836 0.35856 0.36076 0.36462 0.36495 0.36831 0.36957 0.37048 0.37305 0.37894 0.38547 0.38974 0.39076 0.40915 0.41683 0.42021 0.42942 0.43427 0.44572 0.45378 0.46792 0.46895 0.46976 0.47222 0.47489 0.47772 0.48385 0.50851 0.51584 0.51713 0.58823 0.58840 0.76859 0.76952 0.88242 1.27097 Angle between quadratic step and forces= 82.81 degrees. 1 2 0.00021992 0.00000012 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.90355 2.90246 2.99362 2.90059 2.62742 2.65727 2.63654 2.05083 2.64157 2.04514 2.63686 2.77551 2.62814 2.04612 2.76783 2.64754 2.65114 2.63429 2.04957 2.64690 2.05459 2.64569 2.85292 2.63555 2.05436 2.04939 2.06537 2.76990 2.91634 2.19227 2.28730 2.52011 2.73884 2.06339 2.05703 2.06412 2.66408 2.63067 2.62769 2.63511 2.04589 2.63953 2.77649 2.63736 2.04535 2.04356 2.06897 2.07481 2.06903 2.32961 2.32935 2.32916 2.32969 1.92404 1.87911 1.76609 1.93982 1.99313 1.95106 2.23861 1.93320 2.11137 2.07620 2.11616 2.09073 2.07958 2.11424 2.08936 2.14487 2.07016 2.06816 2.04444 2.10198 2.13676 2.10987 1.89555 2.27772 2.10505 2.11702 2.05895 2.10929 2.09635 2.07753 2.11860 2.07855 2.08603 2.05264 2.11574 2.11463 2.11720 2.08790 2.07809 2.10956 2.11307 2.06043 1.89504 1.94230 1.98326 1.86348 1.87096 1.90363 2.18313 1.91605 2.18400 2.02016 1.92046 1.83695 1.91347 1.93711 1.91836 1.93601 1.92650 2.25436 2.10232 1.90307 2.26446 2.11561 2.04441 2.13493 2.10384 2.14213 2.06870 2.07235 2.08373 2.08845 2.11100 2.07809 2.10513 2.09993 1.94513 1.93418 1.94500 1.87290 1.89077 1.87270 2.06021 2.06254 2.16043 2.06262 2.06004 2.16052 3.13885 3.13970 -0.99826 2.13881 1.12043 -2.02568 -3.11387 0.02320 -1.59603 1.47340 2.60500 -0.60876 0.37805 -2.83571 -0.80662 1.23948 -2.88670 1.30219 -2.93489 -0.77789 -2.73139 -0.68529 1.47172 -0.02454 3.11233 -2.09088 1.04599 1.97113 -1.17519 -3.13689 0.01913 0.00963 -3.11752 3.13702 -0.01414 -0.00871 3.12331 -0.00334 -3.14144 3.12403 -0.01407 -0.00412 3.14041 3.13403 -0.00463 0.00510 -3.13657 -3.13942 0.00209 3.13910 -0.00307 0.00031 3.14132 0.00129 -3.12838 -3.14022 0.01330 -0.00235 -3.13393 3.12845 -0.00314 3.08594 -0.06087 0.01416 -3.13265 -3.09013 0.06862 -0.01885 3.13989 -0.00434 3.13272 -3.14077 -0.00371 -0.00118 -3.12270 -3.13822 0.02344 -0.00355 3.13733 3.11798 -0.02433 -0.51888 1.56561 -2.63342 2.64350 -1.55519 0.52896 0.01389 3.13884 -3.12699 -0.00205 -0.88975 2.25365 -2.98353 0.15987 1.28818 -1.85161 -3.11748 0.02592 -1.03935 -3.12749 1.07247 0.01788 -3.13271 -3.11946 0.01313 3.13470 0.00282 -0.01203 3.13928 3.12575 -0.01330 -0.00478 3.13935 -0.00441 -3.14123 3.13470 -0.00213 0.00532 -3.13481 -3.14105 0.00200 -3.13774 0.00371 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2.85291 2.63556 2.05436 2.04939 2.06537 2.76990 2.91634 2.19227 2.28730 2.52011 2.73884 2.06339 2.05703 2.06412 2.66408 2.63067 2.62769 2.63511 2.04589 2.63953 2.77649 2.63736 2.04535 2.04356 2.06897 2.07481 2.06903 2.32961 2.32935 2.32916 2.32969 1.92404 1.87912 1.76609 1.93981 1.99313 1.95106 2.23861 1.93320 2.11137 2.07620 2.11616 2.09073 2.07958 2.11424 2.08936 2.14487 2.07016 2.06816 2.04444 2.10198 2.13676 2.10987 1.89555 2.27772 2.10505 2.11702 2.05895 2.10929 2.09635 2.07753 2.11860 2.07855 2.08602 2.05264 2.11571 2.11466 2.11720 2.08790 2.07809 2.10956 2.11308 2.06043 1.89504 1.94230 1.98325 1.86347 1.87096 1.90363 2.18313 1.91605 2.18400 2.02016 1.92046 1.83695 1.91347 1.93711 1.91836 1.93601 1.92650 2.25436 2.10232 1.90307 2.26446 2.11561 2.04441 2.13493 2.10384 2.14213 2.06870 2.07235 2.08373 2.08845 2.11100 2.07809 2.10513 2.09993 1.94512 1.93419 1.94501 1.87288 1.89077 1.87272 2.06021 2.06254 2.16043 2.06262 2.06004 2.16053 3.13885 3.13970 -0.99827 2.13881 1.12042 -2.02569 -3.11388 0.02319 -1.59607 1.47339 2.60496 -0.60877 0.37801 -2.83572 -0.80661 1.23948 -2.88669 1.30220 -2.93489 -0.77788 -2.73138 -0.68529 1.47172 -0.02453 3.11234 -2.09087 1.04600 1.97114 -1.17517 -3.13689 0.01914 0.00963 -3.11752 3.13702 -0.01414 -0.00871 3.12332 -0.00334 -3.14144 3.12403 -0.01407 -0.00412 3.14041 3.13403 -0.00463 0.00510 -3.13657 -3.13942 0.00209 3.13907 -0.00311 0.00028 3.14129 0.00129 -3.12838 -3.14022 0.01329 -0.00234 -3.13393 3.12845 -0.00314 3.08597 -0.06085 0.01417 -3.13265 -3.09016 0.06859 -0.01886 3.13989 -0.00435 3.13271 -3.14077 -0.00371 -0.00119 -3.12270 -3.13822 0.02345 -0.00354 3.13734 3.11799 -0.02432 -0.51991 1.56454 -2.63446 2.64247 -1.55626 0.52793 0.01389 3.13883 -3.12699 -0.00205 -0.88974 2.25366 -2.98352 0.15988 1.28819 -1.85160 -3.11748 0.02592 -1.03936 -3.12750 1.07246 0.01787 -3.13271 -3.11947 0.01313 3.13470 0.00282 -0.01202 3.13928 3.12576 -0.01330 -0.00477 3.13935 -0.00441 -3.14123 3.13470 -0.00213 0.00532 -3.13482 -3.14105 0.00200 -3.13771 0.00374 0.00846 -3.13328 0.00305 3.13496 -3.14001 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002086 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.962771e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 45 45 48 48 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 48 37 39 38 42 43 44 46 47 49 50 1.5365 1.5359 1.5842 1.5349 1.3904 1.4062 1.3952 1.0853 1.3979 1.0822 1.3954 1.4687 1.3908 1.0828 1.4647 1.401 1.4029 1.394 1.0846 1.4007 1.0872 1.4 1.5097 1.3947 1.0871 1.0845 1.0929 1.4658 1.5433 1.1601 1.2104 1.3336 1.4493 1.0919 1.0885 1.0923 1.4098 1.3921 1.3905 1.3944 1.0826 1.3968 1.4693 1.3956 1.0824 1.0814 1.0948 1.0979 1.0949 1.2328 1.2326 1.2325 1.2328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 5 5 46 35 35 49 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 45 45 45 48 48 48 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 48 48 37 39 39 36 38 38 42 43 44 43 44 44 46 47 47 49 50 50 110.2394 107.6654 101.1896 111.1433 114.1978 111.7873 128.2628 110.7642 120.9725 118.9574 121.2472 119.7902 119.1513 121.1372 119.7113 122.8919 118.6112 118.4967 117.1378 120.4346 122.4275 120.8865 108.6072 130.5035 120.6102 121.2963 117.9692 120.8534 120.1121 119.0338 121.3869 119.0922 119.5204 117.6074 121.2229 121.1596 121.3066 119.6278 119.0656 120.8688 121.0703 118.054 108.5778 111.2853 113.6322 106.7693 107.1982 109.07 125.0843 109.7815 125.1341 115.7467 110.034 105.2497 109.6338 110.9883 109.914 110.9254 110.3803 129.1653 120.4538 109.0381 129.7439 121.2156 117.1361 122.3227 120.541 122.7351 118.5275 118.7368 119.3892 119.6593 120.9515 119.0658 120.615 120.3169 111.4479 110.8205 111.4403 107.3095 108.333 107.2981 118.0415 118.175 123.7835 118.1793 118.0317 123.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 21 23 24 5 -1 179.843 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 4 4 6 6 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 48 48 34 34 36 36 35 35 39 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 45 45 45 45 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 48 48 48 48 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 46 47 46 47 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 48 36 48 37 39 37 39 49 50 49 50 32 38 32 -57.1958 122.545 64.1961 -116.0631 -178.4118 1.329 -91.4459 84.4196 149.2553 -34.8793 21.6604 -162.4742 -46.2159 71.0169 -165.3957 74.6102 -168.157 -44.5696 -156.497 -39.2642 84.3232 -1.4061 178.3234 -119.7987 59.9308 112.9373 -67.3332 -179.7308 1.0964 0.5519 -178.621 179.7382 -0.81 -0.4992 178.9527 -0.1916 -179.9913 178.9936 -0.8061 -0.236 179.9322 179.5667 -0.2652 0.2922 -179.7124 -179.8758 0.1196 179.8573 -0.1761 0.018 179.9846 0.0738 -179.2429 -179.9215 0.7618 -0.1346 -179.5612 179.2467 -0.1799 176.8112 -3.4878 0.8111 -179.4879 -177.0513 3.9314 -1.0801 179.9026 -0.2489 179.4917 -179.9531 -0.2125 -0.0676 -178.9173 -179.807 1.3432 -0.2034 179.7557 178.6471 -1.3938 -29.7296 89.703 -150.8839 151.4616 -89.1059 30.3073 0.7958 179.842 -179.1635 -0.1173 -50.9789 129.1247 -170.9434 9.1601 73.8071 -106.0893 -178.6187 1.4849 -59.5502 -179.1918 61.4481 1.0246 -179.491 -178.7321 0.7523 179.6049 0.1616 -0.6892 179.8675 179.0925 -0.7621 -0.2736 179.8717 -0.2526 -179.9794 179.6048 -0.122 0.3049 -179.6116 -179.9688 0.1147 -179.7792 0.2125 0.4829 -179.5254 0.1751 179.6201 -179.9095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 50 50 50 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625090166 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.536494 0.000000 2.634357 1.390372 0.000000 3.872435 2.399601 1.395195 0.000000 4.272537 2.749284 2.408448 1.397860 0.000000 3.744228 2.432958 2.835634 2.453475 1.395364 0.000000 2.422819 1.406165 2.433664 2.789584 2.377304 1.390751 0.000000 4.594931 3.427915 3.918118 3.427366 2.156399 1.082760 2.172907 0.000000 4.784678 3.390890 2.163183 1.082241 2.150548 3.421390 3.871404 4.301903 0.000000 2.918229 2.162483 1.085250 2.151479 3.393586 3.920760 3.423057 5.003169 2.494074 0.000000 1.535918 2.520449 3.184655 4.475179 5.084000 4.735677 3.525664 5.613738 5.233038 3.111991 0.000000 2.552121 3.369430 4.129093 5.235509 5.636454 5.138589 3.995645 5.864847 6.019616 4.204049 1.401020 0.000000 3.838880 4.567888 5.072213 6.130089 6.649328 6.301135 5.268547 7.032914 6.768872 4.954188 2.430908 1.394008 0.000000 4.376685 5.075676 5.277703 6.384435 7.155664 7.037221 6.038988 7.886454 6.850331 4.870819 2.842018 2.437006 1.400679 0.000000 3.846907 4.531897 4.551604 5.755635 6.709411 6.729380 5.718016 7.683918 6.149844 3.939157 2.433326 2.775952 2.395727 1.400039 0.000000 2.562397 3.316343 3.462252 4.784815 5.702489 5.652976 4.570253 6.629948 5.306047 2.930243 1.402920 2.403058 2.774270 2.436068 1.394673 0.000000 2.788011 3.403851 3.317852 4.647841 5.701060 5.791158 4.770205 6.818901 5.065426 2.579986 2.171337 3.399343 3.858162 3.400730 2.131643 1.084488 0.000000 4.706195 5.313845 5.124013 6.282107 7.368800 7.534822 6.583802 8.531558 6.522271 4.333302 3.409484 3.862951 3.386693 2.155642 1.087120 2.144782 2.432855 0.000000 4.695824 5.369953 5.936642 6.888424 7.271422 6.840257 5.874741 7.458971 7.541792 5.912834 3.407377 2.144574 1.087243 2.155168 3.386002 3.861418 4.945393 4.293221 0.000000 2.754920 3.478552 4.468084 5.435532 5.565118 4.836695 3.711170 5.398038 6.324083 4.780867 2.159595 1.084584 2.141758 3.408609 3.860333 3.393616 4.311149 4.947397 2.449022 0.000000 1.584153 2.519446 3.212452 4.469941 5.041748 4.674937 3.475647 5.537981 5.241204 3.200538 2.573685 3.828283 4.958697 5.189445 4.325487 2.959302 2.637786 4.934851 5.908025 4.176333 0.000000 2.192553 2.621273 2.802992 4.041922 4.860760 4.802914 3.798606 5.765138 4.638229 2.523856 2.918855 4.298257 5.288683 5.285826 4.218258 2.873908 2.213740 4.645018 6.310945 4.809017 1.092946 0.000000 2.518698 3.062226 3.850612 4.832706 5.120455 4.599508 3.541095 5.290734 5.650862 4.097070 3.857128 4.964441 6.214192 6.589025 5.783785 4.411854 4.059322 6.396151 7.084359 5.062963 1.465766 2.065773 0.000000 3.523309 3.847517 4.628599 5.389637 5.465017 4.859522 3.990378 5.373987 6.203746 4.999953 4.944230 5.964970 7.262711 7.713493 6.939933 5.566071 5.202025 7.554060 8.081300 5.927912 2.625860 3.122167 1.160097 0.000000 2.617486 3.907976 4.576715 5.906993 6.541438 6.130887 4.851311 6.958644 6.619876 4.350928 2.960622 4.062130 4.961937 5.039202 4.182421 3.060362 2.778572 4.684001 5.893243 4.523406 1.543261 2.138604 2.451175 3.454447 0.000000 3.088218 4.557174 5.441390 6.763670 7.252308 6.650049 5.293474 7.372005 7.560596 5.326364 3.295937 4.047935 4.907070 5.159418 4.575975 3.641597 3.655823 5.176302 5.695439 4.350518 2.448266 3.267736 3.085720 3.920176 1.210386 0.000000 3.590869 4.659831 4.984706 6.302173 7.146071 6.961568 5.782748 7.870445 6.836972 4.491484 3.695841 4.893570 5.571990 5.312928 4.217150 3.264992 2.632260 4.406485 6.572631 5.542400 2.356509 2.334486 3.252012 4.196809 1.333582 2.258614 0.000000 4.812249 6.011338 6.361460 7.700552 8.561248 8.340091 7.111607 9.229762 8.208021 5.806322 4.660747 5.656211 6.104286 5.707623 4.708915 4.109666 3.617776 4.730503 7.030724 6.338212 3.712272 3.779927 4.514781 5.355338 2.357584 2.678549 1.449333 0.000000 5.256699 6.520379 7.015565 8.335315 9.082380 8.740161 7.483950 9.557136 8.910903 6.575003 5.300940 6.234368 6.780639 6.535447 5.640791 4.970452 4.538925 5.751666 7.646759 6.781494 4.076572 4.324753 4.577967 5.240826 2.649374 2.655284 2.092150 1.091901 0.000000 5.550241 6.595851 6.741411 8.030265 9.004774 8.932004 7.781345 9.868658 8.411009 6.057450 5.360873 6.424165 6.779569 6.199276 5.076688 4.587887 3.926182 4.872449 7.741768 7.189290 4.381046 4.196020 5.170782 5.981969 3.229164 3.731825 2.028646 1.088536 1.796830 0.000000 4.848250 6.145275 6.547155 7.927415 8.785047 8.524385 7.248778 9.411989 8.458184 5.983805 4.383939 5.176140 5.429629 4.980387 4.135360 3.795866 3.554348 4.170629 6.292032 5.904994 4.062331 4.227836 5.057962 5.986485 2.656896 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5.684559 3.885729 2.406852 10.717624 10.673308 11.092378 11.542642 7.578291 7.060101 8.807448 1.232820 2.174646 0.000000 0.1322982 0.1083703 0.0820281 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. NBasis= 529 RedAO= T EigKep= 2.85D-04 NBF= 529 NBsUse= 529 1.00D-06 EigRej= -1.00D+00 NBFU= 529 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 517 517 517 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1540.27897746718 -1540.27897747 1 1.526215947206e+03 -1.014896654942e+04 3.800316968021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1121723 IEndB= 1121723 NGot= 5502926848 MDV= 5502348664 LenX= 5502348664 LenY= 5502068294 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. MDV= 5502925815 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 153 IRICut= 382 DoRegI=T DoRafI=T ISym2E= 0. 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.76D-14 1.00D-09 XBig12= 4.55D+02 8.27D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.76D-14 1.00D-09 XBig12= 1.46D+02 3.39D+00. 150 vectors produced by pass 2 Test12= 4.76D-14 1.00D-09 XBig12= 1.26D+00 1.17D-01. 150 vectors produced by pass 3 Test12= 4.76D-14 1.00D-09 XBig12= 7.26D-03 7.96D-03. 150 vectors produced by pass 4 Test12= 4.76D-14 1.00D-09 XBig12= 2.03D-05 3.68D-04. 134 vectors produced by pass 5 Test12= 4.76D-14 1.00D-09 XBig12= 2.28D-08 1.17D-05. 27 vectors produced by pass 6 Test12= 4.76D-14 1.00D-09 XBig12= 2.38D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 4.76D-14 1.00D-09 XBig12= 2.34D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 914 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.547 89.605 353.513 -41.062 15.453 467.329 424.323 105.725 422.908 -57.571 31.810 577.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16768S 2024-05-22T17:12:41.000 -19.16696 -14.58403 -14.58350 -14.35682 -10.35044 -10.27177 -10.26260 -10.26150 -10.25971 -10.25395 -10.24898 -10.23200 -10.22949 -10.22871 -10.22805 -10.22787 -10.22676 -10.22635 -10.22368 -10.22214 -10.21720 -10.21550 -10.20579 -10.20176 -10.19921 -10.19613 -10.19512 -10.18438 -1.23517 -1.23473 -1.13182 -1.06109 -1.06068 -1.04457 -0.93625 -0.92252 -0.89287 -0.87934 -0.85769 -0.83056 -0.80944 -0.79728 -0.78529 -0.76091 -0.75768 -0.75297 -0.73087 -0.70314 -0.70168 -0.66546 -0.65367 -0.62109 -0.61325 -0.60878 -0.60037 -0.58903 -0.58169 -0.57061 -0.55289 -0.54911 -0.54187 -0.54136 -0.53981 -0.53117 -0.52169 -0.51414 -0.51189 -0.50292 -0.49469 -0.48511 -0.47801 -0.47005 -0.46699 -0.46232 -0.45645 -0.45439 -0.45020 -0.44075 -0.43981 -0.42745 -0.42131 -0.41534 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2.68500 2.70036 2.70773 2.72048 2.72405 2.74004 2.75402 2.76837 2.77269 2.79413 2.80142 2.80773 2.82252 2.83649 2.84347 2.86049 2.87526 2.87681 2.87886 2.88623 2.89517 2.91686 2.93784 2.94970 2.97492 2.99528 3.01224 3.02967 3.05538 3.08295 3.10606 3.12628 3.14288 3.17088 3.28658 3.31589 3.35390 3.40342 3.50424 3.70892 3.73229 3.90006 3.93035 3.95540 3.97644 3.99804 4.04929 4.07918 4.08764 4.08943 4.10517 4.11329 4.13475 4.13842 4.18211 4.19552 4.23971 4.24256 4.27390 4.28906 4.34602 4.34891 4.39702 4.41909 4.45919 4.48801 4.52823 4.62519 4.71764 4.78432 4.82592 4.90344 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 49 50 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H N O O N O O -0.164453 0.121968 -0.195346 -0.160236 0.288936 -0.207359 0.084006 0.199488 0.195335 0.178235 0.155266 -0.187288 -0.194364 0.175261 -0.196277 -0.201915 0.159685 0.149070 0.148248 0.156374 -0.270088 0.247073 0.386251 -0.506665 0.667226 -0.482370 -0.440288 -0.235855 0.190726 0.193664 0.190001 0.061648 0.090579 -0.213292 0.293247 -0.163163 -0.184955 0.195332 0.192876 0.198131 -0.534047 0.168409 0.176189 0.168033 0.383194 -0.411873 -0.417685 0.382187 -0.417019 -0.412097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 21 23 24 25 26 27 28 32 33 34 35 36 37 41 45 46 47 48 49 50 C C C C C C C C C C C C C C C N C O O C C C C C C C C N O O N O O -0.164453 0.121968 -0.017111 0.035099 0.288936 -0.007871 0.084006 0.155266 -0.030914 -0.046116 0.175261 -0.047207 -0.042230 -0.023015 0.386251 -0.506665 0.667226 -0.482370 -0.440288 0.338535 0.061648 0.090579 -0.015161 0.293247 0.029712 0.010378 -0.021417 0.383194 -0.411873 -0.417685 0.382187 -0.417019 -0.412097 0.00000 -2.83540874e+00 -2.96855374e+00 3.70462891e+00 3.46546586e+02 8.96051033e+01 3.53513331e+02 -4.10621852e+01 1.54529256e+01 4.67328592e+02 -5.4612 -2.8594 -0.0006 0.0002 0.0005 3.7466 20.7098 25.9674 31.2831 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6617 25.9445 31.2396 32.9413 41.5235 43.0350 45.4686 59.7093 61.2254 87.9654 89.8796 93.7488 106.8264 111.6064 132.8006 146.6335 156.3610 175.9997 190.0363 208.2993 214.4292 220.7435 233.8415 280.3064 289.8095 303.7688 311.8856 349.6745 359.9674 368.8367 387.2228 403.9776 420.3098 422.3466 433.5637 461.0066 486.2186 497.4453 509.6425 518.5615 536.8310 545.3388 584.4665 589.6655 606.4474 650.2554 656.2655 667.2464 682.2301 719.5430 728.8409 735.4608 745.9283 754.0969 761.0504 792.0238 800.6148 803.2334 811.4011 830.3990 852.1377 858.4161 865.5698 865.9982 900.2349 913.5770 928.2461 930.7523 941.2089 956.1005 972.0438 976.7204 982.9213 985.0089 987.7581 1025.1649 1036.3461 1043.4234 1056.3204 1059.5242 1073.9100 1109.0948 1128.4112 1155.2506 1161.3367 1174.4126 1183.3537 1193.7528 1196.7184 1208.7417 1234.5538 1238.7485 1241.4223 1255.9491 1264.8275 1307.7323 1310.3356 1329.8227 1343.9994 1361.7670 1368.9798 1370.9155 1386.1120 1388.8273 1408.3597 1439.1605 1450.1227 1459.3275 1477.7906 1489.1880 1505.1681 1508.1264 1509.4834 1511.4322 1516.4961 1521.5639 1565.4417 1596.8339 1599.6397 1624.0989 1645.9824 1649.7061 1662.4926 1664.4686 1670.1416 1815.8445 2368.4506 3042.9979 3086.5835 3102.0971 3115.2083 3129.3792 3170.6348 3187.4597 3188.6502 3206.3337 3214.1151 3219.5877 3220.8959 3250.3749 3252.7077 3254.4699 3259.1104 3268.5838 4.7098 7.4201 7.6014 6.2293 13.7392 13.9118 1.0227 6.6851 4.4665 5.8573 5.6292 6.0139 7.3645 5.3662 3.5558 1.3015 5.0935 6.3813 6.4719 4.9245 7.3282 7.6153 5.1992 5.7950 9.5815 6.4647 5.1193 4.8243 4.7935 4.7870 5.6665 5.0678 3.2490 5.0124 3.9355 8.4452 3.3597 7.4852 6.9030 5.5503 3.6209 5.7332 5.1859 5.0187 5.0703 6.4615 7.2562 6.1994 7.6802 6.1611 7.2428 3.9842 4.5512 4.8029 5.7345 5.4961 4.2009 6.0429 3.7741 1.8142 1.6823 1.2771 4.2092 1.9473 5.2228 1.9762 3.3860 1.6545 4.8320 3.1276 2.1475 1.4328 2.0681 1.6177 1.3924 1.8275 2.9789 3.1386 3.6255 2.8936 1.5389 2.3912 3.5285 1.9071 1.9047 1.3918 1.2745 2.0141 2.3424 1.8696 4.2424 1.9391 1.6256 1.9148 2.4798 1.4175 1.5551 2.1833 2.8113 1.7841 1.6483 3.3946 10.6023 13.0174 7.8479 1.2363 3.1606 2.5236 3.2499 1.2178 1.0458 1.0470 1.1175 1.0550 3.4843 2.6151 2.2668 11.6627 11.2662 5.4536 7.5009 8.5211 7.5574 7.0352 5.6762 10.7299 12.6673 1.0404 1.0293 1.0962 1.0832 1.1036 1.1089 1.0894 1.0894 1.1081 1.0912 1.0917 1.0920 1.0922 1.0919 1.0900 1.0927 1.0938 0.0012 0.0029 0.0044 0.0040 0.0140 0.0152 0.0012 0.0140 0.0099 0.0267 0.0268 0.0311 0.0495 0.0394 0.0369 0.0165 0.0734 0.1165 0.1377 0.1259 0.1985 0.2186 0.1675 0.2683 0.4741 0.3515 0.2934 0.3475 0.3660 0.3837 0.5006 0.4873 0.3382 0.5268 0.4359 1.0575 0.4680 1.0913 1.0564 0.8794 0.6148 1.0046 1.0437 1.0281 1.0987 1.6097 1.8413 1.6262 2.1061 1.8794 2.2668 1.2697 1.4920 1.6092 1.9569 2.0313 1.5865 2.2971 1.4640 0.7371 0.7197 0.5545 1.8581 0.8604 2.4938 0.9718 1.7190 0.8445 2.5220 1.6845 1.1955 0.8053 1.1772 0.9247 0.8004 1.1316 1.8850 2.0133 2.3835 1.9138 1.0457 1.7330 2.6471 1.4996 1.5135 1.1310 1.0515 1.6911 1.9765 1.6094 3.8096 1.7531 1.4761 1.7796 2.3374 1.4283 1.5732 2.2748 2.9919 1.9492 1.8201 3.7589 12.0019 14.7935 9.1713 1.5086 3.9158 3.1665 4.1816 1.5912 1.3960 1.4030 1.5002 1.4199 4.7211 3.5671 3.2730 17.5213 16.9853 8.4753 11.9733 13.6633 12.3066 11.4836 9.3286 20.8451 41.8662 5.6760 5.7777 6.2154 6.1933 6.3677 6.5683 6.5214 6.5261 6.7119 6.6415 6.6674 6.6748 6.7988 6.8063 6.8021 6.8383 6.8851 2.1395 1.6607 0.5477 0.6660 0.4797 0.0617 0.5393 1.6093 0.9792 0.8325 0.4087 2.0862 5.7203 2.7419 8.6466 0.0488 4.0831 0.3062 1.7952 0.2683 3.8067 3.7402 1.2304 5.7032 1.3048 9.5438 11.0503 19.9383 1.0534 5.0293 1.7318 1.0132 0.4569 3.3442 8.8522 2.5536 2.6081 1.5630 11.0928 1.5658 17.6502 4.4904 0.1818 4.1383 3.1530 3.8465 25.2662 22.5427 9.9340 3.5348 43.4619 3.1436 70.2133 4.3966 15.5123 5.1323 21.1311 41.8046 10.4809 64.1139 23.4881 4.7148 27.4806 11.5108 13.1869 29.4821 29.9017 0.6677 19.4959 7.1006 7.9279 0.7920 8.1733 9.6361 1.6815 3.5959 4.4392 5.2299 7.4593 5.6076 20.2024 83.7148 100.0736 4.3287 3.0042 4.5357 3.1627 116.7361 57.0470 43.1347 9.0750 222.1002 130.1517 4.8477 15.9262 12.0062 0.3669 12.0663 9.2937 313.9076 10.6600 59.2191 677.1426 656.1490 8.7471 0.5842 11.6455 13.8860 0.1198 16.2558 12.5763 16.6368 15.3641 7.9528 12.0023 26.3876 51.0009 382.6844 287.4835 2.2797 82.8536 16.7242 48.9417 3.6283 3.3139 325.2415 21.4877 41.0893 28.4445 27.4680 0.5034 25.4374 18.5472 21.2923 28.6111 13.0900 4.2013 25.4930 5.2421 0.7595 3.9944 3.3234 2.2514 3.6713 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.01 0.00 0.04 0.00 -0.02 0.02 0.00 -0.11 -0.03 -0.04 -0.15 -0.04 -0.04 -0.09 0.01 0.00 0.01 0.06 0.04 0.05 0.06 0.04 0.12 0.10 0.07 0.06 0.10 0.07 -0.23 -0.07 -0.08 -0.16 -0.07 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.06 0.15 -0.12 0.12 -0.19 0.10 0.16 -0.26 0.12 0.05 -0.16 0.22 0.25 -0.42 0.23 0.23 -0.25 -0.06 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 -0.13 0.01 -0.01 -0.15 0.00 -0.01 -0.14 -0.02 0.00 -0.14 0.03 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