Gaussian 09 GINC-KIMIK2031 CBGUSER 000158431 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.26089999999976 0 1 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7174.inp" -scrdir="/scratch/" chk=000158431.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158431 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Initialization pass. 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 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 10 12 40 11 15 43 14 17 48 18 21 24 17 18 19 21 20 57 58 9 10 28 29 11 30 31 32 33 34 35 13 36 37 14 38 39 41 42 16 44 45 20 46 47 22 19 23 49 50 25 23 51 52 26 53 27 54 27 55 56 1.4561 1.4579 1.019 1.458 1.456 1.0195 1.4244 1.4209 1.0149 1.3741 1.3949 1.3934 1.3544 1.3461 1.3726 1.3185 1.4587 1.0191 1.0192 1.5322 1.5286 1.0965 1.097 1.53 1.0972 1.0979 1.0961 1.0974 1.0972 1.097 1.5304 1.0971 1.0965 1.5297 1.0973 1.097 1.0961 1.0962 1.5303 1.0969 1.0969 1.5298 1.0976 1.0944 1.3902 1.3889 1.4012 1.0947 1.0954 1.4262 1.3941 1.086 1.0844 1.3427 1.0831 1.3467 1.0843 1.4538 1.083 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 10 12 11 11 15 14 14 17 18 18 21 17 19 20 20 57 9 9 9 10 10 28 8 8 8 11 11 30 1 1 1 8 8 32 2 2 2 9 9 34 1 1 1 13 13 36 12 12 12 14 14 38 3 3 3 13 13 41 2 2 2 16 16 44 15 15 15 20 20 46 3 3 5 4 4 5 6 6 18 7 7 7 16 16 49 4 4 6 17 17 23 19 19 22 4 4 26 21 21 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 40 40 15 43 43 17 48 48 21 24 24 18 21 57 58 58 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 13 41 42 41 42 42 16 44 45 44 45 45 20 46 47 46 47 47 5 22 22 5 19 19 18 23 23 16 49 50 49 50 50 6 25 25 23 51 51 22 52 52 26 53 53 27 54 54 27 55 55 26 56 56 110.9096 110.2251 110.6891 110.9022 109.86 109.8852 122.5337 118.312 116.4345 106.6129 129.9503 123.4368 112.613 105.4848 109.3611 109.6949 106.2967 111.0481 109.6192 109.8366 109.0927 110.0954 107.0597 113.5496 109.9723 109.1738 108.1708 109.0652 106.6764 110.3433 110.057 111.1816 109.8469 108.0573 107.2834 112.3616 109.9114 109.6917 108.7502 108.4807 107.5129 111.9724 109.6647 110.4274 108.2051 109.3868 107.0356 112.9646 108.6058 109.7674 109.5606 109.0179 106.7341 110.1868 109.4229 112.4961 109.2913 108.6994 106.6451 111.9772 110.1126 110.1123 108.6637 108.3438 107.5043 112.9653 108.3854 109.0991 109.4834 110.1782 106.5092 117.7865 116.1813 126.0321 127.4081 105.4185 127.1734 110.9034 131.1683 117.9283 110.1898 108.3523 109.4797 110.7729 110.1776 107.8111 111.5804 117.0085 131.4112 118.8965 121.6262 119.4772 117.3567 121.6028 121.0405 119.1079 118.14 122.752 119.7508 119.3804 120.8688 119.1386 121.8747 118.9866 121.5574 120.7474 117.6952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 12 12 12 40 40 40 10 10 10 40 40 40 15 15 15 43 43 43 11 11 11 43 43 43 17 17 17 48 48 48 14 14 48 48 21 21 24 24 18 18 24 24 18 18 21 21 18 18 17 17 21 21 19 19 57 57 57 58 58 58 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 2 2 2 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 3 3 5 5 4 4 5 5 6 6 18 18 4 4 6 6 17 17 51 51 4 4 53 53 21 21 54 54 24 24 55 55 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 24 24 24 24 17 17 18 18 19 19 21 21 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 19 19 19 19 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 8 32 33 8 32 33 13 36 37 13 36 37 9 34 35 9 34 35 16 44 45 16 44 45 13 41 42 13 41 42 5 22 5 22 5 19 5 19 6 25 6 25 26 53 26 53 3 22 4 19 18 23 4 25 16 49 50 16 49 50 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 38 39 14 38 39 14 38 39 3 41 42 3 41 42 3 41 42 20 46 47 20 46 47 20 46 47 7 49 50 7 49 50 7 49 50 23 51 23 51 6 23 6 23 22 52 22 52 27 54 27 54 19 52 19 52 27 55 27 55 26 56 26 56 25 56 25 56 -159.6246 78.9869 -39.7425 77.4317 -43.9568 -162.6862 179.5543 -60.3176 57.398 -57.7706 62.3576 -179.9269 179.569 -59.1864 58.8198 -58.7581 62.4865 -179.5073 -179.6548 -58.6383 59.7346 58.6871 179.7036 -61.9235 148.2559 -91.5537 26.7905 -51.1087 69.0817 -172.5741 -0.0262 179.9972 -161.0001 19.0234 179.9782 -0.0235 -0.0321 179.9662 0.0261 -179.9917 -179.9645 0.0178 -179.9927 -0.0719 -0.0045 179.9163 -179.9872 -0.0132 -179.9977 0.0043 0.0012 -179.9902 -0.0167 -179.9956 -176.7595 61.9002 -55.4339 -60.5474 178.1123 60.7782 178.878 -59.7665 56.9536 58.2634 179.6189 -63.661 -59.1035 62.252 178.9721 60.3664 -178.1204 -61.383 -178.7084 -57.1952 59.5421 -61.5013 60.0119 176.7492 179.8949 57.9875 -58.6612 57.5371 -64.3703 178.981 -58.1203 179.9723 63.3236 -59.2328 179.0095 62.6618 179.7907 58.033 -58.3147 63.5162 -58.2416 -174.5893 -59.31 -179.5797 64.3886 61.9084 -58.3613 -174.3929 178.3749 58.1052 -57.9264 60.7683 -177.7265 -62.1328 -61.0824 60.4228 176.0165 -177.5994 -56.0942 59.4995 -179.3088 -59.4223 59.7825 59.8081 179.6946 -61.1006 -57.0099 62.8766 -177.9186 179.9862 0.083 0.0118 -179.8914 0.0145 -179.9928 -179.9872 0.0055 179.9838 -0.0491 -0.0071 179.96 -0.0133 179.9874 179.9647 -0.0346 -0.0006 -179.9679 179.9047 -0.0626 -0.0128 179.9205 -179.9297 0.0036 -0.0034 -179.9392 179.996 0.0602 0.017 179.9548 -179.9182 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 332 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126913 LenC2= 21660 LenP2D= 65144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.60D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00144 0.00288 0.00345 0.00387 0.00396 0.00409 0.00520 0.00607 0.00661 0.00933 0.01180 0.01306 0.01759 0.01772 0.01926 0.01973 0.02017 0.02049 0.02087 0.02101 0.02131 0.02140 0.02165 0.02184 0.02230 0.02325 0.02340 0.02371 0.02419 0.02525 0.02551 0.02634 0.02945 0.03283 0.03502 0.03645 0.04109 0.04171 0.04276 0.04409 0.04603 0.04709 0.04838 0.04870 0.04969 0.05194 0.05359 0.05544 0.05552 0.05648 0.05801 0.06198 0.06702 0.08264 0.08391 0.08458 0.08581 0.08637 0.09223 0.09272 0.09359 0.09410 0.09487 0.09682 0.12088 0.12127 0.12217 0.12306 0.12503 0.12570 0.12772 0.12801 0.13103 0.13329 0.13770 0.15003 0.15568 0.15915 0.15978 0.15999 0.16004 0.16054 0.16146 0.16389 0.16983 0.20859 0.21565 0.21919 0.21928 0.21999 0.22061 0.22306 0.22531 0.22603 0.22828 0.23205 0.23441 0.24093 0.24542 0.24738 0.25013 0.25320 0.25686 0.27657 0.28838 0.29249 0.29371 0.29731 0.29804 0.30185 0.30207 0.32607 0.33698 0.33931 0.33947 0.33969 0.33985 0.34002 0.34014 0.34023 0.34028 0.34030 0.34059 0.34063 0.34094 0.34116 0.34153 0.34169 0.34209 0.34328 0.34743 0.34991 0.35285 0.35451 0.35472 0.35563 0.35630 0.35697 0.36948 0.37160 0.37236 0.37512 0.38030 0.39402 0.39641 0.41112 0.42547 0.42909 0.43621 0.44039 0.44391 0.44474 0.44518 0.44966 0.45276 0.46202 0.46967 0.47193 0.49996 0.51945 0.53678 0.54133 0.54653 0.56783 0.59469 2.96041 9.52686 RFO step: Lambda=-3.11246546D-08. 1 2 3 0.00244531 0.00000357 0.00000000 0.00000080 0.00000006 0.00000006 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 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.79726 2.78734 1.94680 2.78856 2.79719 1.94684 2.77462 2.61989 1.92669 2.64965 2.73257 2.62285 2.58553 2.55289 2.65079 2.57169 2.79312 1.94008 1.92945 2.91992 2.91761 2.09816 2.09909 2.91406 2.09276 2.09340 2.11578 2.09459 2.12073 2.09684 2.92002 2.11766 2.09424 2.91774 2.09800 2.09605 2.09967 2.08263 2.91887 2.09841 2.11768 2.92979 2.09432 2.09419 2.73748 2.70587 2.68676 2.08832 2.10321 2.69575 2.64706 2.07105 2.06707 2.61808 2.06402 2.63680 2.06419 2.72568 2.06557 2.06829 2.01097 1.94972 1.95730 2.02795 1.95368 1.94906 2.15005 2.07330 2.05956 1.85669 2.27711 2.14938 1.99805 1.82784 1.98079 2.02545 2.00209 1.97528 1.91037 1.92317 1.88166 1.91555 1.85338 1.97159 1.90937 1.91463 1.92919 1.88504 1.84993 1.96234 1.96415 1.87192 1.91020 1.89304 1.85753 1.93850 1.97620 1.87580 1.91457 1.90332 1.85189 1.95579 1.98033 1.86978 1.89176 1.90605 1.85645 1.99030 1.89499 1.91612 1.92953 1.87748 1.85032 1.95653 1.93401 1.86514 1.91270 1.91770 1.87550 1.93739 1.87812 1.96876 1.91472 1.90561 1.85696 1.97414 1.90835 1.91659 1.92389 1.88026 1.85681 2.05286 2.09432 2.13597 2.20579 1.83843 2.23895 1.95125 2.30483 2.02710 1.97537 1.90602 1.95103 1.87428 1.89792 1.85375 1.95049 2.04690 2.28572 2.11191 2.07473 2.09640 2.05402 2.11203 2.11710 2.07149 2.02600 2.18569 2.08608 2.05465 2.14147 2.09831 2.07982 2.10505 2.11392 2.08796 2.08125 -2.86859 1.24786 -0.78916 1.15447 -1.01227 -3.04928 3.03165 -1.10200 0.94144 -0.99513 1.15441 -3.08534 2.93119 -1.18878 0.85058 -1.08433 1.07888 3.11824 -3.11887 -1.02356 1.01924 0.89444 2.98975 -1.25063 2.54132 -1.59888 0.43936 -0.57488 1.56810 -2.67685 0.11537 -3.01697 -3.05142 0.09942 -3.12402 0.01216 0.02094 -3.12606 -0.00931 3.12001 3.12922 -0.02465 -3.13758 0.00852 0.00788 -3.12920 -3.10677 0.02533 3.12946 -0.00548 0.00606 -3.13905 0.00202 -3.12512 2.10087 0.01405 -2.03207 -1.80800 2.38837 0.34225 2.94780 -1.17852 0.84381 0.84866 3.00553 -1.25533 -1.18329 0.97358 2.99591 1.12517 -2.96170 -0.94188 -3.04260 -0.84628 1.17354 -1.03112 1.16519 -3.09818 3.12960 0.93169 -1.08954 0.98370 -1.21420 3.04775 -1.03281 3.05247 1.03124 -0.95916 -3.11883 1.14884 3.12530 0.96564 -1.04989 1.10970 -1.04996 -3.06549 -1.05340 3.07478 1.01778 1.08751 -1.06749 -3.12450 3.10037 0.94537 -1.11163 1.05743 -3.07471 -1.04356 -1.01597 1.13508 -3.11696 -3.04466 -0.89361 1.13754 -2.92860 -0.82367 1.17530 1.21215 -2.96610 -0.96714 -0.80704 1.29790 -2.98632 3.10594 -0.01753 -0.02594 3.13377 -0.01176 3.13274 3.12428 -0.01440 -3.12412 0.00868 0.01383 -3.13655 0.02371 -3.07152 -3.13298 0.05497 0.00431 -3.12847 3.12755 -0.00523 0.00957 -3.13749 -3.13698 -0.00085 -0.00764 -3.13698 3.08519 -0.04416 -0.00981 3.11958 3.13733 -0.01646 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00002 0.00000 -0.00008 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00026 0.00014 0.00009 -0.00010 -0.00013 -0.00002 -0.00012 0.00000 0.00012 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00004 -0.00011 0.00009 -0.00006 0.00005 0.00002 0.00004 0.00009 -0.00017 0.00003 0.00002 -0.00003 0.00006 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00006 -0.00002 0.00001 0.00000 0.00005 0.00002 -0.00006 0.00011 -0.00004 0.00002 -0.00002 -0.00001 -0.00007 0.00001 -0.00001 0.00007 0.00000 0.00001 -0.00011 -0.00005 0.00013 0.00015 -0.00011 -0.00001 0.00001 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00006 0.00006 -0.00003 -0.00010 0.00006 -0.00005 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00032 -0.00027 0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00118 0.00117 0.00114 0.00069 0.00068 0.00065 -0.00167 -0.00161 -0.00159 -0.00116 -0.00109 -0.00107 0.00059 0.00053 0.00055 0.00035 0.00030 0.00031 0.00008 0.00007 0.00006 0.00037 0.00036 0.00035 0.00256 0.00263 0.00267 0.00280 0.00287 0.00291 -0.00014 -0.00004 -0.00038 -0.00028 0.00003 0.00001 0.00011 0.00009 -0.00002 0.00003 -0.00010 -0.00005 -0.00008 -0.00011 0.00002 -0.00001 0.00011 0.00002 0.00005 0.00008 -0.00003 0.00009 0.00003 -0.00003 -0.00296 -0.00318 -0.00325 -0.00281 -0.00303 -0.00310 0.00200 0.00196 0.00196 0.00196 0.00192 0.00191 0.00190 0.00186 0.00185 0.00012 0.00016 0.00014 0.00019 0.00023 0.00021 0.00026 0.00030 0.00028 -0.00010 -0.00004 -0.00009 0.00004 0.00010 0.00005 -0.00003 0.00003 -0.00002 0.00007 0.00002 0.00001 -0.00004 -0.00009 -0.00010 -0.00003 -0.00008 -0.00009 -0.00047 -0.00043 -0.00044 -0.00045 -0.00041 -0.00043 -0.00040 -0.00037 -0.00038 0.00030 0.00025 0.00021 0.00036 0.00031 0.00027 0.00032 0.00027 0.00023 -0.00082 -0.00044 -0.00041 -0.00086 -0.00048 -0.00045 -0.00079 -0.00040 -0.00038 -0.00018 -0.00022 -0.00007 -0.00012 0.00001 -0.00009 -0.00001 -0.00011 -0.00009 -0.00006 0.00004 0.00007 0.00005 -0.00001 0.00011 0.00005 0.00004 0.00001 0.00009 0.00006 0.00001 0.00001 0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 2.79722 2.78728 1.94676 2.78860 2.79722 1.94686 2.77469 2.61983 1.92668 2.64967 2.73254 2.62286 2.58557 2.55290 2.65080 2.57170 2.79311 1.94007 1.92942 2.91989 2.91764 2.09816 2.09909 2.91404 2.09277 2.09341 2.11576 2.09460 2.12074 2.09684 2.92010 2.11764 2.09425 2.91765 2.09801 2.09603 2.09965 2.08266 2.91885 2.09841 2.11768 2.92979 2.09431 2.09421 2.73749 2.70588 2.68677 2.08838 2.10315 2.69573 2.64705 2.07105 2.06708 2.61808 2.06402 2.63679 2.06418 2.72568 2.06558 2.06828 2.01123 1.94986 1.95739 2.02785 1.95356 1.94904 2.14993 2.07330 2.05968 1.85669 2.27713 2.14936 1.99803 1.82782 1.98084 2.02547 2.00213 1.97516 1.91045 1.92311 1.88171 1.91556 1.85341 1.97168 1.90920 1.91466 1.92921 1.88501 1.84999 1.96232 1.96419 1.87193 1.91019 1.89301 1.85753 1.93844 1.97618 1.87581 1.91458 1.90337 1.85191 1.95573 1.98044 1.86974 1.89177 1.90603 1.85644 1.99023 1.89500 1.91611 1.92960 1.87748 1.85032 1.95642 1.93396 1.86527 1.91285 1.91759 1.87549 1.93741 1.87805 1.96876 1.91474 1.90561 1.85698 1.97420 1.90840 1.91656 1.92379 1.88032 1.85676 2.05281 2.09438 2.13596 2.20580 1.83841 2.23896 1.95126 2.30483 2.02709 1.97530 1.90634 1.95076 1.87431 1.89790 1.85377 1.95051 2.04692 2.28567 2.11192 2.07474 2.09639 2.05404 2.11202 2.11710 2.07149 2.02601 2.18568 2.08609 2.05469 2.14142 2.09832 2.07981 2.10505 2.11390 2.08797 2.08125 -2.86741 1.24903 -0.78801 1.15516 -1.01159 -3.04863 3.02998 -1.10361 0.93985 -0.99628 1.15332 -3.08641 2.93178 -1.18824 0.85113 -1.08399 1.07918 3.11855 -3.11879 -1.02349 1.01930 0.89481 2.99011 -1.25028 2.54388 -1.59625 0.44203 -0.57208 1.57098 -2.67394 0.11523 -3.01701 -3.05180 0.09914 -3.12400 0.01216 0.02105 -3.12598 -0.00933 3.12004 3.12912 -0.02470 -3.13765 0.00841 0.00790 -3.12922 -3.10666 0.02535 3.12952 -0.00540 0.00603 -3.13895 0.00205 -3.12515 2.09790 0.01086 -2.03532 -1.81081 2.38533 0.33915 2.94980 -1.17656 0.84577 0.85061 3.00744 -1.25342 -1.18140 0.97544 2.99776 1.12529 -2.96154 -0.94174 -3.04241 -0.84605 1.17374 -1.03086 1.16549 -3.09789 3.12949 0.93164 -1.08964 0.98375 -1.21410 3.04780 -1.03283 3.05251 1.03122 -0.95910 -3.11881 1.14884 3.12526 0.96554 -1.04999 1.10967 -1.05005 -3.06558 -1.05387 3.07435 1.01733 1.08705 -1.06791 -3.12493 3.09997 0.94500 -1.11201 1.05773 -3.07445 -1.04335 -1.01561 1.13539 -3.11669 -3.04434 -0.89334 1.13776 -2.92942 -0.82410 1.17489 1.21128 -2.96659 -0.96759 -0.80782 1.29749 -2.98670 3.10577 -0.01775 -0.02601 3.13365 -0.01175 3.13265 3.12427 -0.01451 -3.12421 0.00862 0.01387 -3.13648 0.02376 -3.07153 -3.13287 0.05502 0.00435 -3.12846 3.12764 -0.00516 0.00958 -3.13748 -3.13693 -0.00081 -0.00766 -3.13701 3.08523 -0.04412 -0.00982 3.11958 3.13732 -0.01647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.007860 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.050887e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 10 12 40 11 15 43 14 17 48 18 21 24 17 18 19 21 20 57 58 9 10 28 29 11 30 31 32 33 34 35 13 36 37 14 38 39 41 42 16 44 45 20 46 47 22 19 23 49 50 25 23 51 52 26 53 27 54 27 55 56 1.4802 1.475 1.0302 1.4756 1.4802 1.0302 1.4683 1.3864 1.0196 1.4021 1.446 1.388 1.3682 1.3509 1.4027 1.3609 1.4781 1.0266 1.021 1.5452 1.5439 1.1103 1.1108 1.5421 1.1074 1.1078 1.1196 1.1084 1.1222 1.1096 1.5452 1.1206 1.1082 1.544 1.1102 1.1092 1.1111 1.1021 1.5446 1.1104 1.1206 1.5504 1.1083 1.1082 1.4486 1.4319 1.4218 1.1051 1.113 1.4265 1.4008 1.096 1.0938 1.3854 1.0922 1.3953 1.0923 1.4424 1.0931 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 10 12 11 11 15 14 14 17 18 18 21 17 19 20 20 57 9 9 9 10 10 28 8 8 8 11 11 30 1 1 1 8 8 32 2 2 2 9 9 34 1 1 1 13 13 36 12 12 12 14 14 38 3 3 3 13 13 41 2 2 2 16 16 44 15 15 15 20 20 46 3 3 5 4 4 5 6 6 18 7 7 7 16 16 49 4 4 6 17 17 23 19 19 22 4 4 26 21 21 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 40 40 15 43 43 17 48 48 21 24 24 18 21 57 58 58 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 13 41 42 41 42 42 16 44 45 44 45 45 20 46 47 46 47 47 5 22 22 5 19 19 18 23 23 16 49 50 49 50 50 6 25 25 23 51 51 22 52 52 26 53 53 27 54 54 27 55 55 26 56 56 115.2202 111.7109 112.1448 116.1928 111.9379 111.6728 123.189 118.7914 118.0043 106.3806 130.4688 123.1504 114.4797 104.7273 113.4907 116.0499 114.7111 113.175 109.4559 110.1897 107.8113 109.7527 106.1906 112.9635 109.3986 109.7002 110.5345 108.0046 105.993 112.4337 112.5373 107.2533 109.4463 108.4631 106.4285 111.0677 113.2277 107.4754 109.6968 109.0521 106.1058 112.0583 113.4647 107.1305 108.3897 109.2087 106.3665 114.0359 108.5751 109.7857 110.5538 107.5716 106.0154 112.101 110.8108 106.8647 109.5897 109.8761 107.4585 111.0045 107.6082 112.8016 109.7053 109.1832 106.3958 113.1099 109.3401 109.8126 110.2307 107.7312 106.3874 117.6202 119.9958 122.3818 126.3827 105.334 128.2825 111.7982 132.0572 116.1443 113.1802 109.2068 111.7855 107.3886 108.7429 106.2121 111.7548 117.2786 130.9618 121.0036 118.8735 120.1148 117.6869 121.0104 121.3007 118.6875 116.0812 125.2307 119.5236 117.7226 122.6974 120.2241 119.1649 120.6103 121.1186 119.631 119.2467 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 12 12 12 40 40 40 10 10 10 40 40 40 15 15 15 43 43 43 11 11 11 43 43 43 17 17 17 48 48 48 14 14 48 48 21 21 24 24 18 18 24 24 18 18 21 21 18 18 17 17 21 21 19 19 57 57 57 58 58 58 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 2 2 2 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 3 3 5 5 4 4 5 5 6 6 18 18 4 4 6 6 17 17 51 51 4 4 53 53 21 21 54 54 24 24 55 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 24 24 24 24 17 17 18 18 19 19 21 21 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 19 19 19 19 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 8 32 33 8 32 33 13 36 37 13 36 37 9 34 35 9 34 35 16 44 45 16 44 45 13 41 42 13 41 42 5 22 5 22 5 19 5 19 6 25 6 25 26 53 26 53 3 22 4 19 18 23 4 25 16 49 50 16 49 50 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 38 39 14 38 39 14 38 39 3 41 42 3 41 42 3 41 42 20 46 47 20 46 47 20 46 47 7 49 50 7 49 50 7 49 50 23 51 23 51 6 23 6 23 22 52 22 52 27 54 27 54 19 52 19 52 27 55 27 55 26 56 26 56 25 56 25 -164.3581 71.4969 -45.2154 66.1465 -57.9985 -174.7108 173.7007 -63.1397 53.9405 -57.0166 66.143 -176.7768 167.9447 -68.112 48.7346 -62.1277 61.8155 178.6621 -178.6982 -58.6458 58.3982 51.2478 171.3003 -71.6557 145.6072 -91.6089 25.1732 -32.9383 89.8456 -153.3722 6.6102 -172.8596 -174.8336 5.6966 -178.9933 0.6965 1.1999 -179.1103 -0.5332 178.7634 179.2912 -1.4122 -179.7698 0.4883 0.4516 -179.2902 -178.005 1.4513 179.305 -0.3139 0.3474 -179.8541 0.1156 -179.0564 120.3708 0.8048 -116.4292 -103.5906 136.8433 19.6093 168.8963 -67.5241 48.3468 48.6244 172.204 -71.9251 -67.7977 55.7819 171.6528 64.4676 -169.6928 -53.9658 -174.3279 -48.4883 67.2387 -59.079 66.7606 -177.5124 179.3126 53.3818 -62.4262 56.3621 -69.5687 174.6233 -59.1754 174.8938 59.0858 -54.9561 -178.6956 65.8234 179.0665 55.3269 -60.154 63.5811 -60.1585 -175.6394 -60.3555 176.1721 58.3143 62.3094 -61.1629 -179.0207 177.6382 54.1658 -63.6919 60.5863 -176.1677 -59.7915 -58.2108 65.0352 -178.5885 -174.4463 -51.2003 65.176 -167.7966 -47.1927 67.3398 69.4508 -169.9453 -55.4129 -46.2399 74.364 -171.1036 177.9575 -1.0042 -1.4863 179.552 -0.6738 179.4928 179.008 -0.8253 -178.9992 0.4974 0.7924 -179.711 1.3585 -175.9852 -179.5067 3.1496 0.2467 -179.2483 179.1956 -0.2994 0.5483 -179.7648 -179.7355 -0.0487 -0.4375 -179.7359 176.7683 -2.5301 -0.5621 178.739 179.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.26089999999976 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441839 0.1310566 0.1049743 -13.95610 -13.95048 -9.96399 -9.95221 -9.95054 -9.94281 -9.91142 -9.90886 -9.90727 -9.90722 -9.90665 -9.90457 -9.90427 -9.90108 -9.89963 -9.89498 -9.89156 -9.89100 -9.88661 -9.87602 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 3.4193 -1.6870 1.5475 4.1149 -137.3244 -161.0276 -149.3733 13.0483 -5.5409 -1.5134 11.9174 -11.7859 -0.1315 13.0483 -5.5409 -1.5134 -0.5912 31.3185 -0.5167 14.0101 -10.7520 6.3040 -15.1503 20.1473 -15.5684 -37.3000 -8192.6741 -4316.5067 -1498.1020 208.8836 51.0519 55.1566 -1.2677 -26.7594 -33.7813 -2079.5379 -1584.5477 -989.2707 41.2138 -14.0657 42.8414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.26089999999976 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399441 0.1300999 0.1069310 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= 321 321 321 321 321 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126913 LenC2= 21688 LenP2D= 65162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.26D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 318 318 318 318 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1161.83610229628 -1162.02570342935 -0.189601133071 -1162.25030086908 -0.224597439729 -1161.11290924990 1.137391619176 -1162.23275999606 -1.119850746154 -1162.37052730014 -0.137767304082 -1162.37334313009 -0.002815829956 -1162.37363179583 -0.000288665731 -1162.37377256793 -0.000140772103 -1162.37378722415 -0.000014656218 -1162.37382904205 -0.000041817904 -1162.37383775755 -0.000008715503 -1162.37383349579 0.000004261768 -1162.37383886510 -0.000005369317 -1162.37383900270 -0.000000137601 -1162.37383900395 -0.000000001246 -1162.37383900426 -0.000000000307 -1162.37383900423 0.000000000025 -1162.37383900 18 1.158463387509e+03 -7.845659272016e+03 2.954913632986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34523754e+00 -6.63722662e-01 6.08847250e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006895094 0.010778482 -0.008927187 0.002249319 -0.001501633 -0.013415476 -0.037299997 -0.003004709 -0.013394640 0.014815701 -0.008723184 0.037735704 0.001375645 -0.000979731 0.005854932 -0.021106302 0.008163837 -0.038477359 -0.012869846 0.008726430 -0.002328782 -0.004372184 0.002015505 -0.001711557 -0.005556110 -0.000299368 0.001561992 -0.009233156 -0.013776436 0.004877712 0.013316670 0.002023021 -0.005332999 0.006323038 0.009269319 0.007538906 0.001226225 -0.001065893 -0.000978180 0.013971392 -0.001466497 0.017137811 -0.013259480 0.003606157 -0.002363449 0.005672479 -0.002272248 -0.003570522 0.053748893 -0.002324533 0.030363475 0.026403101 -0.004270621 0.017462664 -0.005045403 0.005651409 -0.024193285 0.004679172 0.002098913 0.005174416 -0.031988523 -0.004248024 0.009658367 -0.023437594 0.006745622 -0.030762485 0.005838327 0.003613236 -0.011575544 0.029058741 0.003355726 -0.009467493 -0.004822428 0.009247657 -0.033384554 -0.038495640 -0.003881065 0.005128192 0.002715181 -0.008738114 0.042199608 0.000161274 -0.007968273 -0.003514521 0.000743186 -0.002369107 0.008135615 0.004183887 0.006221319 0.001840465 -0.001299125 0.001880920 -0.006344132 0.011064722 -0.010399600 -0.002320859 0.000383450 0.005673084 -0.004238417 0.003279557 -0.008325179 0.014591517 -0.003539409 -0.006420979 -0.003581130 0.015927935 -0.001530002 -0.004954949 -0.005511244 -0.000841598 -0.003985991 0.006535213 0.004639010 -0.003191342 0.003121862 -0.000343999 0.007129255 0.000649758 -0.000308665 0.010356574 0.002326381 0.008017567 0.010366703 -0.007265776 -0.001379676 -0.005571030 0.000122212 0.011366359 0.002078777 0.003477675 -0.005802808 -0.004091362 -0.002936651 -0.008157431 0.014042253 -0.006872043 -0.004425889 0.002276018 -0.001679314 0.008503470 0.001688421 0.003054030 0.000596526 -0.003660606 0.006010907 0.001430807 0.001362053 0.008256022 -0.015310477 -0.003867475 0.005611856 0.000166610 -0.002082037 -0.003705538 0.000868490 -0.005287002 0.008365728 0.001314512 -0.001734196 -0.001625935 -0.000426751 -0.006821008 0.002449874 -0.001271145 0.006520985 -0.006794838 -0.000893842 0.002171081 -0.000808384 0.010266019 -0.009136564 -0.010699396 -0.003512533 0.007012640 0.053748893 0.011949107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.41036403926 -1162.41038319778 -0.000019158514 -1162.41038301088 0.000000186891 -1162.41038329552 -0.000000284634 -1162.41038330902 -0.000000013501 -1162.41038331507 -0.000000006055 -1162.41038331561 -0.000000000532 -1162.41038331565 -0.000000000043 -1162.41038331567 -0.000000000025 -1162.41038332 9 1.156567551107e+03 -7.813770814252e+03 2.940090257569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.067206 0.071316 0.086583 0.090052 0.093339 0.098839 0.100758 0.104434 0.109115 0.109918 0.115153 0.117112 0.121460 0.122301 0.124232 0.130062 0.135348 0.137926 0.141124 0.149839 0.150790 0.154371 0.155799 0.160472 0.162479 0.164560 0.167228 0.171204 0.178202 0.181127 0.185333 0.185979 0.192274 0.195782 0.197133 0.198511 0.199726 0.205068 0.209604 0.216528 0.218573 0.220457 0.226053 0.231687 0.233566 0.236317 0.244530 0.247391 0.250767 0.255041 0.258191 0.259822 0.263825 0.268892 0.271761 0.278666 0.282887 0.288632 0.291820 0.297030 0.303601 0.307408 0.310041 0.316859 0.318373 0.322048 0.328713 0.329275 0.338935 0.341367 0.343692 0.347045 0.350566 0.356972 0.359580 0.366556 0.368495 0.372167 0.377634 0.379238 0.384009 0.385514 0.392478 0.396403 0.398522 0.400487 0.411040 0.419468 0.422331 0.424966 0.432172 0.435186 0.436294 0.444840 0.446479 0.451369 0.460032 0.476123 0.483202 0.490639 0.495295 0.498220 0.502733 0.507673 0.511389 0.521348 0.528080 0.538103 0.542142 0.550783 0.556586 0.572815 0.579018 0.589102 0.592070 0.606683 0.614058 0.622760 0.624234 0.634649 0.644649 0.649773 0.658787 0.677062 0.688130 0.710097 0.717024 0.726329 0.737118 0.751747 0.766205 0.776543 0.784555 0.805518 0.812358 0.835869 0.842899 0.847799 0.860668 0.870775 0.873477 0.879367 0.896655 0.906242 0.916611 0.920904 0.928223 0.933241 0.937685 0.955995 0.960772 0.971140 0.979320 0.982984 0.987474 0.992490 1.015492 1.020784 1.030554 1.034745 1.049567 1.052305 1.067945 1.074359 1.082323 1.093323 1.096428 1.108905 1.121060 1.131073 1.135317 1.139907 1.155734 1.158608 1.165198 1.176340 1.180824 1.189973 1.200776 1.206912 1.221207 1.243744 1.254047 1.267602 1.281600 1.306366 1.317191 1.321538 1.332776 1.353100 1.402640 1.419816 1.433914 1.477753 1.482982 1.535158 1.552019 1.594915 1.606282 1.618742 22.307807 22.428260 22.488183 22.492891 22.515662 22.523852 22.553664 22.563798 22.579018 22.592872 22.612826 22.632869 22.646217 22.651582 22.663021 22.666261 22.696105 22.702394 22.731649 22.753009 31.498016 31.510914 31.518641 31.538393 31.555067 31.596008 31.619468 22.043219 22.045659 22.045498 22.046469 22.049145 22.048849 22.050007 15.957260 15.954817 15.952324 15.955926 15.952674 15.958834 15.959460 15.955068 15.955702 15.956125 15.959261 15.955168 15.954419 15.957483 15.959204 15.959560 15.957921 15.960304 15.957502 15.957152 1.806673 1.854304 1.931914 1.855972 1.786806 1.734116 1.768015 1.646844 1.698138 1.445437 1.506139 1.750027 1.683341 1.598636 1.555647 1.575320 1.560633 1.587034 1.681430 1.526985 1.519129 1.435142 1.481749 1.321943 1.379135 1.334600 1.387534 1.458697 1.448008 1.399918 1.086073 1.170622 1.126737 1.214290 1.275750 1.327346 1.115237 1.320323 1.341947 1.272741 1.151029 1.213850 1.208282 1.295837 1.291542 1.443494 1.236634 1.337750 1.329963 1.241683 1.298740 1.326669 1.250336 1.207207 1.204554 1.264175 1.316615 1.361991 1.180338 1.249994 1.229645 1.272225 1.198040 1.194936 1.229302 1.897335 1.477462 1.913064 1.456309 1.641084 1.648158 1.627140 1.653052 1.530821 1.610902 1.709937 1.778566 1.253913 1.155579 1.220491 1.532703 1.264300 1.182662 1.360864 1.304020 1.208772 1.285094 1.349857 1.675010 1.303036 1.298088 1.263141 1.300571 1.309732 1.319580 1.250484 1.349437 1.248694 1.365532 1.524419 1.119147 1.281359 1.311453 1.355940 1.172474 1.424175 1.325668 1.344439 1.341185 1.393314 1.386015 1.266310 1.333212 1.372304 1.557712 1.307670 1.375445 1.571990 1.392362 1.445978 1.369277 1.448656 1.473334 1.578194 1.597603 1.338781 1.741677 1.449394 1.609266 1.484648 1.467024 1.475157 1.548427 1.489908 1.582196 1.480885 1.677324 1.596475 1.716313 1.434369 1.455078 1.601938 1.565211 1.736398 1.622561 1.768381 1.526523 1.526727 1.637112 1.810530 1.644425 1.871221 1.816776 1.751919 1.951749 1.554364 1.741850 1.715932 1.872427 1.861883 1.741809 2.194408 1.720578 2.002034 2.148332 1.938605 2.313796 2.086884 2.208364 2.025959 2.255267 1.942120 2.082066 2.431727 2.533814 2.057020 2.347054 2.127735 2.069529 2.260419 1.994629 1.969234 2.430564 2.077063 1.995895 2.127680 2.030146 2.128018 2.405666 2.180343 2.362352 2.473449 2.116326 2.786277 2.273169 2.546815 2.329824 2.466173 2.292865 2.186669 2.107512 2.180324 2.151990 2.261424 2.170474 2.071572 2.260649 2.235340 2.336642 1.995209 2.332777 2.398167 2.455581 2.477472 2.589964 2.764122 2.730401 2.672794 2.739841 2.608095 2.791419 2.870179 2.908023 2.806313 2.832737 2.852209 2.837346 2.941060 2.890264 2.922977 2.924955 2.860666 2.936246 2.878621 2.963593 2.948133 2.890093 2.879588 2.917343 2.805303 2.803874 2.639847 2.683681 2.721603 2.765984 2.704013 2.713494 2.672713 2.643702 2.699990 2.709627 2.723595 2.609442 2.763286 2.652773 2.734671 2.737137 2.895610 2.744757 2.822119 2.760799 2.777013 2.739173 2.851256 2.814268 2.829194 2.990942 2.754470 2.950076 3.026793 3.068562 3.449940 3.228197 3.844716 3.685871 4.166677 3.542539 4.345745 57.405857 57.407723 57.408363 57.408853 57.410061 57.408602 57.412545 57.400602 57.400911 57.400670 57.402297 57.398003 57.395735 57.380782 57.389485 57.396792 57.377575 57.377557 57.385851 57.386694 80.072664 80.073946 80.072352 80.071285 80.072258 80.069509 80.067368 1.156567551107D+03 PT41691.900S Sat Sep 2 05:22:52 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.15933 0.83098 0.83588 0.76243 1.18172 0.95398 0.92639 0.40482 0.12306 0.08962 1.15935 0.83092 0.83636 0.77036 0.90702 0.93961 1.21096 0.06578 0.11788 0.42658 1.15907 0.83118 0.81388 0.74941 0.95407 1.17345 1.00129 0.13849 0.43534 0.14820 1.15912 0.83090 0.83318 0.71354 1.01486 1.10178 1.01483 0.07458 0.39445 0.11524 1.15958 0.83043 0.87068 0.75139 0.94065 0.93077 1.10507 -0.08263 0.29024 0.24405 1.15966 0.83035 0.87882 0.74582 0.99811 0.91442 1.04865 0.03831 0.27537 0.11077 1.15942 0.83097 0.84665 0.79435 0.91659 1.12585 1.01480 0.14508 0.42377 0.26404 1.17427 0.81417 0.72622 0.60236 0.86552 0.89426 0.91319 0.05480 0.15917 0.20151 1.17424 0.81418 0.72476 0.60934 0.85267 0.90187 0.92553 0.03928 0.12460 0.18317 1.17429 0.81420 0.73212 0.61758 0.91323 0.83543 0.90407 0.17357 0.05831 0.19341 1.17428 0.81420 0.73204 0.60515 0.83807 0.88790 0.92692 0.01830 0.15224 0.22827 1.17429 0.81425 0.73278 0.60114 0.89031 0.85259 0.90879 0.14985 0.04713 0.17986 1.17427 0.81413 0.72495 0.62535 0.88518 0.88074 0.90914 0.12469 0.11687 0.21713 1.17421 0.81428 0.73163 0.61023 0.90181 0.94550 0.82769 0.08283 0.18487 0.08562 1.17428 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.15934 0.83105 0.83104 0.76299 1.16406 0.95965 0.92450 0.40003 0.15577 0.10995 1.15934 0.83102 0.83019 0.76417 0.90130 0.95387 1.19326 0.08571 0.17082 0.41095 1.15907 0.83121 0.81287 0.74677 0.95584 1.19801 0.97150 0.12095 0.48122 0.13123 1.15920 0.83090 0.83187 0.73777 0.99995 1.09046 1.00287 0.11330 0.40456 0.10262 1.15959 0.83045 0.86920 0.75476 0.93933 0.92346 1.10735 -0.05605 0.30047 0.23918 1.15975 0.83027 0.87673 0.80934 0.98890 0.92138 1.00895 0.09806 0.31273 0.09989 1.15923 0.83130 0.82101 0.77095 0.97822 0.94449 1.17053 0.24300 0.18679 0.52493 1.17431 0.81420 0.72405 0.62293 0.85917 0.88965 0.90304 0.05835 0.16088 0.19043 1.17429 0.81420 0.72565 0.61300 0.84663 0.89069 0.92094 0.04448 0.12163 0.19018 1.17436 0.81424 0.73145 0.62833 0.90377 0.81723 0.89785 0.16409 0.05928 0.18208 1.17435 0.81425 0.73105 0.61779 0.81855 0.88166 0.92136 0.02362 0.14074 0.23816 1.17435 0.81429 0.73153 0.60926 0.88381 0.84190 0.89702 0.15945 0.05238 0.16661 1.17431 0.81418 0.72272 0.64533 0.87634 0.87081 0.90891 0.12127 0.11429 0.21945 1.17430 0.81429 0.73217 0.62293 0.89281 0.94428 0.80123 0.07858 0.17239 0.08649 1.17435 0.81428 0.73089 0.62021 0.82036 0.87286 0.92613 0.04618 0.13247 0.22055 1.17434 0.81413 0.72737 0.61496 0.87190 0.89540 0.88037 0.14487 0.14159 0.11394 1.17439 0.81414 0.77318 0.27886 0.84574 0.79854 0.90504 -0.08817 0.18630 0.10147 1.17422 0.81401 0.76328 0.26012 0.87087 0.85915 0.87772 -0.02288 0.20797 0.14433 1.17428 0.81402 0.75894 0.36883 0.85783 0.83745 0.92287 -0.00092 0.21752 0.00222 1.17434 0.81433 0.72958 0.62098 0.87789 0.86041 0.87972 0.16001 0.13061 0.15311 1.17442 0.81400 0.77642 0.31098 0.85495 0.84241 0.85420 -0.08633 0.20466 0.05271 1.17432 0.81417 0.74713 0.52044 0.92228 0.81340 0.89524 0.10387 0.27216 0.07507 1.17440 0.81407 0.75436 0.55674 0.91573 0.74637 0.94578 -0.01390 0.22106 0.16083 1.17435 0.81424 0.76136 0.46966 0.98296 0.80301 0.81287 0.09427 0.21808 0.07533 1.17436 0.81407 0.75517 0.53943 0.93116 0.76249 0.92908 0.18471 0.21800 -0.01947 1.17435 0.81421 0.74836 0.53538 0.89686 0.78838 0.94184 -0.04997 0.24776 0.14169 1.17440 0.81418 0.75488 0.52449 0.92019 0.76540 0.91982 0.07942 0.25485 -0.00070 0.51269 0.30250 0.51352 0.29550 0.51133 0.27533 0.51154 0.29075 0.51466 0.29257 0.51551 0.28267 0.51330 0.31296 0.51639 0.28854 0.51345 0.29916 0.51549 0.28498 0.51277 0.28781 0.51225 0.28002 0.50675 0.25681 0.51481 0.27474 0.50686 0.24090 0.50590 0.24519 0.51551 0.29066 0.51411 0.30448 0.51425 0.29225 0.51236 0.27358 0.49954 0.21358 0.51280 0.23812 0.51637 0.29752 0.51438 0.27056 0.51293 0.23551 0.50967 0.21574 0.50653 0.21366 0.51310 0.25979 0.51447 0.24816 0.48777 0.19051 0.50557 0.24060 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 51 52 53 54 55 56 57 58 N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298370 -0.300636 -0.408659 -0.273515 -0.067741 -0.106000 -0.630451 -0.397016 -0.341698 -0.372690 -0.361531 -0.330606 -0.467598 -0.319482 -0.358277 -0.378871 0.210517 0.051207 0.046958 -0.400979 0.201578 -0.338077 -0.275434 -0.206127 -0.288999 -0.238847 -0.206925 0.184803 0.190978 0.213336 0.197710 0.192774 0.201828 0.173740 0.195067 0.187388 0.199524 0.199418 0.207733 0.236447 0.210446 0.252245 0.248915 0.193834 0.181411 0.193497 0.214060 0.286877 0.249073 0.186109 0.215059 0.251557 0.274594 0.279807 0.227113 0.237377 0.321720 0.253830 0.00000 1.94192720e+00 -8.73532306e-02 5.13854315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9359 -0.2220 1.3061 5.1106 -144.1136 -165.2778 -147.6438 5.3712 -6.1269 -1.8899 8.2315 -12.9327 4.7012 5.3712 -6.1269 -1.8899 67.3936 40.5082 5.5962 21.0596 35.1461 7.6722 -8.9834 35.6967 -12.2044 -24.0548 -8350.5476 -4271.6016 -1696.3568 -16.5641 16.7315 -76.7298 25.7474 -47.4875 -9.8568 -2147.6915 -1589.7082 -1014.3726 0.3391 -0.6938 -5.3541 0 -1162.4103833 3.643E-9 7.556E-6 6.1198949,-9.6151344,3.4952395,3.9933837,-4.5551725,-1.4051092 C01 [X(C20H31N7)] 1.9419272 -0.0873532 0.5138543 @ -0.000013113 -0.000004904 0.000014058 -0.000007067 0.000021780 -0.000014518 -0.000013079 0.000011729 -0.000026343 -0.000001748 -0.000002194 -0.000004081 -0.000015042 -0.000000342 -0.000001911 -0.000003689 0.000003176 -0.000008654 -0.000026760 -0.000000303 0.000024507 0.000004898 -0.000003629 0.000002980 -0.000001833 0.000003499 -0.000004877 -0.000002630 0.000008447 -0.000007442 0.000014859 -0.000013132 0.000006779 0.000016996 0.000006822 -0.000007979 -0.000009286 -0.000000423 -0.000005868 0.000013952 -0.000000098 0.000024004 -0.000007522 -0.000016372 0.000003253 -0.000005716 0.000008774 -0.000010829 0.000009750 -0.000001320 -0.000001775 0.000010374 0.000003072 0.000008752 -0.000013470 -0.000006078 -0.000005814 0.000023378 -0.000016240 0.000006959 0.000003717 -0.000003700 0.000017684 -0.000003139 -0.000002817 0.000000090 0.000000948 -0.000001303 0.000004601 0.000001798 0.000004513 -0.000002415 0.000004732 0.000016224 -0.000004023 -0.000005447 -0.000003295 -0.000001820 0.000007219 -0.000000479 0.000006750 0.000003537 0.000001579 -0.000000094 -0.000002099 0.000000799 -0.000000581 0.000005576 0.000000998 0.000000935 -0.000004153 -0.000003364 -0.000000977 0.000001141 0.000000860 -0.000001053 -0.000000446 0.000000294 -0.000000920 0.000001570 0.000005416 -0.000002580 -0.000002318 -0.000000181 0.000003523 -0.000003061 0.000001214 -0.000000775 -0.000003525 -0.000000861 -0.000001524 0.000003382 0.000000883 -0.000004371 -0.000001781 0.000003247 -0.000003135 0.000006300 0.000000519 -0.000003716 -0.000003405 -0.000001273 -0.000007700 0.000000582 -0.000002480 -0.000004680 0.000001642 -0.000005396 0.000015554 0.000007318 0.000001476 0.000007293 -0.000004164 0.000005124 0.000000531 0.000000110 0.000001200 0.000003996 0.000003017 -0.000004193 0.000004479 0.000003687 -0.000008192 0.000000219 -0.000000917 -0.000000746 0.000001679 -0.000002897 -0.000000872 0.000001619 -0.000002424 0.000003029 -0.000002390 -0.000001177 -0.000001434 -0.000001268 0.000000768 -0.000001115 0.000000056 0.000000183 -0.000008280 0.000002583 0.000003651 0.000002812 0.000001217 0.000000261 0.000002129 0.000000459 0.000006583 -0.000002990 -0.000009305 -0.000000022 -0.000001611 -0.000011143 338.26089999999976 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000158431 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H31N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 338.26089999999976 0 1 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9228.inp" -scrdir="/scratch/" chk=000158431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158431 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000042 0.068273 0.022769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.254969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.7026574887 332 772 332 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H31N7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.26089999999976 AuxInfo=1/0/N:27,9,8,26,16,13,25,23,22,20,11,10,15,12,14,24,19,17,21,18,7,2,1,3,6,5,4/CRV:1.3,4.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:58NNNNN2N2NCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s1;s12;s3s13;s2;s15;s3s5;s4s5;s6s18;s7s16;s4s6;s17;s19s22;s4;s21;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s15;s15;s16;s16;s3;s20;s20;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399441 0.1300999 0.1069310 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126913 LenC2= 21688 LenP2D= 65162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.26D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 318 318 318 318 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1161.91371310171 -1162.01703333249 -0.103320230782 -1162.08209900300 -0.065065670508 -1160.49189396166 1.590205041342 -1162.30391722992 -1.812023268265 -1162.22602314363 0.077894086289 -1162.37450559275 -0.148482449115 -1162.40818819604 -0.033682603293 -1162.40950863112 -0.001320435078 -1162.41006887448 -0.000560243360 -1162.41009184597 -0.000022971489 -1162.41034995285 -0.000258106883 -1162.41035535308 -0.000005400229 -1162.41035237808 0.000002974999 -1162.41035825999 -0.000005881903 -1162.41035852987 -0.000000269889 -1162.41035854254 -0.000000012667 -1162.41035854290 -0.000000000353 -1162.41035854298 -0.000000000087 -1162.41035854312 -0.000000000134 -1162.41035854 20 1.156567708204e+03 -7.813771225503e+03 2.940090501267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 939524096 MDV= 939297415 LenX= 939297415 LenY= 939186750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 8.95D+02 1.51D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.29D+02 3.02D+00. 174 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 8.31D-01 5.28D-02. 174 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.53D-04 7.52D-04. 87 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 3.77D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 3.22D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.73D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 792 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.820 18.212 199.040 30.184 6.719 269.615 687.019 43.903 293.112 95.909 26.330 613.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13718.300S Sat Sep 2 06:20:32 2017 -14.06808 -14.01383 -13.99066 -13.98127 -13.97588 -13.95616 -13.93307 -9.97490 -9.96398 -9.95997 -9.94992 -9.92407 -9.92222 -9.92146 -9.91538 -9.91470 -9.91410 -9.91405 -9.90989 -9.90984 -9.90465 -9.89967 -9.89655 -9.88496 -9.88289 -9.87025 -9.86063 -0.94645 -0.88367 -0.82966 -0.82750 -0.81664 -0.79824 -0.75609 -0.74902 -0.72314 -0.71174 -0.69160 -0.68223 -0.66477 -0.65435 -0.62501 -0.60643 -0.58922 -0.57332 -0.56371 -0.55829 -0.54303 -0.53604 -0.52910 -0.51062 -0.50724 -0.49290 -0.46598 -0.45990 -0.44101 -0.43279 -0.42307 -0.42123 -0.41982 -0.41658 -0.41056 -0.40685 -0.40653 -0.40303 -0.39585 -0.38526 -0.38325 -0.37916 -0.36978 -0.36434 -0.35943 -0.34965 -0.34804 -0.33933 -0.33887 -0.32766 -0.32490 -0.32318 -0.31546 -0.30819 -0.30781 -0.30576 -0.29726 -0.29237 -0.28546 -0.28050 -0.27611 -0.26959 -0.26408 -0.25658 -0.25174 -0.23924 -0.23450 -0.20143 -0.19774 -0.16417 -0.15974 -0.14832 -0.13698 -0.07613 -0.03355 -0.02405 0.00514 0.05470 0.06722 0.07132 0.08658 0.09005 0.09334 0.09884 0.10076 0.10444 0.10913 0.10993 0.11515 0.11712 0.12146 0.12230 0.12424 0.13006 0.13536 0.13792 0.14112 0.14985 0.15079 0.15437 0.15580 0.16047 0.16249 0.16456 0.16724 0.17121 0.17820 0.18113 0.18534 0.18598 0.19227 0.19578 0.19713 0.19852 0.19973 0.20508 0.20961 0.21654 0.21860 0.22046 0.22605 0.23171 0.23358 0.23632 0.24454 0.24740 0.25077 0.25504 0.25820 0.25983 0.26382 0.26888 0.27177 0.27869 0.28292 0.28864 0.29182 0.29704 0.30360 0.30742 0.31011 0.31686 0.31838 0.32205 0.32871 0.32928 0.33895 0.34137 0.34369 0.34706 0.35056 0.35697 0.35957 0.36655 0.36851 0.37216 0.37762 0.37926 0.38401 0.38549 0.39248 0.39642 0.39851 0.40047 0.41105 0.41947 0.42234 0.42496 0.43218 0.43518 0.43631 0.44485 0.44647 0.45136 0.46003 0.47613 0.48319 0.49064 0.49529 0.49821 0.50277 0.50768 0.51139 0.52135 0.52809 0.53810 0.54217 0.55079 0.55660 0.57281 0.57901 0.58910 0.59207 0.60667 0.61406 0.62278 0.62424 0.63464 0.64465 0.64976 0.65879 0.67711 0.68812 0.71012 0.71703 0.72636 0.73713 0.75176 0.76623 0.77655 0.78457 0.80552 0.81236 0.83588 0.84289 0.84782 0.86067 0.87077 0.87348 0.87937 0.89665 0.90624 0.91662 0.92091 0.92822 0.93325 0.93768 0.95600 0.96078 0.97114 0.97933 0.98299 0.98746 0.99250 1.01551 1.02079 1.03056 1.03474 1.04957 1.05231 1.06795 1.07436 1.08234 1.09332 1.09642 1.10890 1.12106 1.13107 1.13531 1.13990 1.15574 1.15862 1.16520 1.17633 1.18083 1.18997 1.20077 1.20690 1.22122 1.24374 1.25404 1.26762 1.28160 1.30637 1.31719 1.32154 1.33278 1.35312 1.40263 1.41982 1.43390 1.47777 1.48298 1.53517 1.55201 1.59503 1.60629 1.61875 22.30781 22.42826 22.48818 22.49289 22.51567 22.52385 22.55366 22.56380 22.57902 22.59287 22.61282 22.63287 22.64622 22.65158 22.66302 22.66626 22.69610 22.70239 22.73165 22.75301 31.49802 31.51094 31.51864 31.53842 31.55508 31.59602 31.61946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298320 -0.300564 -0.408778 -0.273549 -0.067748 -0.105950 -0.630470 -0.397006 -0.341694 -0.372713 -0.361639 -0.330724 -0.467491 -0.319632 -0.358264 -0.378791 0.210836 0.051260 0.046919 -0.400964 0.201567 -0.338274 -0.275395 -0.206086 -0.289053 -0.238857 -0.206894 0.184821 0.190987 0.213344 0.197720 0.192780 0.201808 0.173755 0.195093 0.187411 0.199502 0.199420 0.207716 0.236432 0.210447 0.252258 0.248895 0.193826 0.181390 0.193472 0.214039 0.286853 0.249044 0.186090 0.215127 0.251552 0.274558 0.279854 0.227132 0.237373 0.321736 0.253838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N N N C C C C C C C C C C C C C C C C C C C C -0.061889 -0.051669 -0.121925 -0.273549 -0.067748 -0.105950 -0.054896 -0.021197 0.069370 0.021875 0.007209 0.056190 -0.060355 0.143073 0.016952 0.028719 0.210836 0.051260 0.046919 0.034170 0.201567 -0.123148 -0.023843 0.068473 -0.009199 -0.011725 0.030479 0.00000 -1.93897790e+00 2.14117810e-01 4.86169169e-01 3.76820167e+02 1.82119018e+01 1.99040191e+02 3.01842503e+01 6.71920810e+00 2.69615107e+02 -8.6581 -0.0009 -0.0004 0.0003 3.1056 5.1225 14.2099 24.9399 33.4717 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7117 24.9028 33.3860 39.9781 48.1742 58.9380 76.8139 86.3944 89.5852 101.1800 114.3941 127.8617 129.9693 143.5619 152.3559 160.0178 167.3257 194.7062 220.3100 231.6131 240.0851 244.3544 260.8449 276.8234 279.2041 306.6485 336.8367 361.9254 380.1988 388.1895 405.8829 416.9610 423.2928 453.2046 467.3278 495.5864 504.6561 553.2018 557.5167 571.1240 576.7405 616.6117 635.2857 638.6672 646.3742 646.8115 653.3768 717.4714 729.3496 750.0630 752.6790 757.7293 770.9432 789.3725 808.0944 830.2335 834.9220 838.0949 838.3671 855.8003 869.2458 871.3944 906.2990 909.3701 933.2730 943.1322 952.3329 964.3902 974.2740 993.9341 996.7320 1012.2720 1031.6180 1039.7615 1059.6962 1060.6624 1071.5933 1075.9752 1084.7989 1096.1336 1103.0429 1112.2330 1119.6863 1124.3011 1138.9426 1148.7393 1155.5582 1164.1454 1189.9801 1206.6575 1211.5272 1225.2508 1233.8557 1239.9811 1245.8802 1252.9055 1268.4400 1274.7017 1278.7651 1280.1903 1285.8933 1288.9960 1307.7433 1323.5977 1325.4432 1331.2778 1332.9135 1339.0168 1353.6338 1356.4259 1359.6482 1367.1477 1368.1050 1382.6467 1389.5732 1410.7545 1436.6244 1441.3215 1442.2147 1459.4648 1464.7720 1466.1141 1471.4174 1474.7824 1477.2369 1480.3428 1482.9495 1483.3478 1488.1978 1493.7190 1495.1409 1517.1434 1517.9238 1568.5892 1602.4618 1628.2393 1637.2167 2826.8737 2844.1424 2844.5609 2856.8227 2929.8281 2947.8580 2956.6241 2971.3227 2971.5620 2982.3716 2983.2725 2987.5575 2993.7427 2995.3598 3011.0971 3024.1048 3029.3061 3051.5937 3052.7254 3078.8273 3130.9927 3151.3988 3168.8815 3170.7339 3187.3315 3194.5830 3425.7206 3426.8861 3433.4070 3569.9621 3597.4223 5.0896 5.1262 4.2872 4.5871 4.0300 2.5311 3.8430 4.3061 4.3514 1.7363 4.1706 2.4639 3.3453 3.1907 2.5285 2.8832 2.6427 3.5151 2.6547 2.5050 3.6400 2.8614 2.3976 4.3190 2.3447 1.4101 2.3150 3.5604 7.3244 1.3472 3.2481 3.1813 3.1245 3.5954 4.7918 3.1765 2.7143 2.6671 3.9752 3.9157 5.5527 7.0285 1.4646 1.4247 1.3205 3.1604 3.2511 5.8067 4.5264 1.3846 1.1315 1.1650 7.6978 1.4171 1.6379 5.0966 1.4405 5.7085 1.5585 1.9227 2.7117 1.9516 1.7515 2.7503 1.3396 1.8129 1.3300 1.2963 1.9905 2.4298 1.9448 1.5783 2.8780 3.5897 2.4233 2.2580 2.1813 2.0078 2.3378 1.9594 2.1567 2.2786 1.4794 1.6717 1.3448 3.6176 3.0301 1.9057 1.5342 1.2817 1.4638 1.7479 1.5306 2.4591 1.5144 1.4940 1.3478 1.4574 1.2583 1.1237 1.4510 1.2177 1.3211 1.8454 1.2402 1.3373 1.4643 1.6433 1.7648 1.4504 1.4602 1.4891 2.3606 1.4500 1.3928 3.6149 1.2019 1.1918 3.3023 1.1298 1.1261 1.1165 1.1091 1.1071 1.6150 1.1043 1.1159 1.6629 1.2339 1.6947 1.0994 5.4305 5.1706 5.5571 7.6728 1.2517 3.8371 1.0713 1.0716 1.0719 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