Gaussian 09 GINC-KIMIK2021 CBGUSER 000131331 EM64L-G09RevD.01 16-Jul-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 292.2008999999998 0 1 AuxInfo=1/0/N:18,19,13,21,10,11,17,20,12,22,14,23,5,7,6,16,15,8,9,4,3,1,2/CRV:2.3,10.3,11.3,17.3,20.1,23.1/rA:49OO1OO1CCCCCCCCCC3C3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8s10;s6;s5;s9;s2s8;s1s12s15;s9;s8;s13s14;s14;s17;s4s9;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s21;s22;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25908.inp" -scrdir="/scratch/" chk=000131331.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 000131331 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 23 16 48 15 23 49 22 6 7 13 24 8 12 25 9 10 26 11 15 18 14 17 22 11 27 28 29 30 16 31 32 19 33 34 19 20 16 35 21 36 37 38 39 40 41 23 42 43 23 44 45 46 47 1.4103 0.9724 1.224 1.4239 0.9725 1.2265 1.5298 1.5578 1.5354 1.0939 1.5419 1.528 1.104 1.5692 1.5547 1.1024 1.5255 1.5178 1.539 1.5248 1.5512 1.5132 1.539 1.0953 1.0961 1.0979 1.0968 1.5374 1.0946 1.0953 1.4972 1.0967 1.097 1.3452 1.5094 1.5235 1.0932 1.53 1.0985 1.097 1.0931 1.0954 1.0968 1.0872 1.5254 1.0975 1.098 1.5242 1.0976 1.0971 1.1034 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 23 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 9 9 10 6 6 6 11 11 15 7 7 7 14 14 17 7 7 7 11 11 27 8 8 8 10 10 29 6 6 6 16 16 31 5 5 5 19 19 33 9 9 19 2 2 8 1 1 1 12 12 15 9 9 9 21 21 36 8 8 8 38 38 39 13 13 14 14 14 14 23 23 42 17 17 17 23 23 44 4 4 9 3 3 3 20 20 21 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 48 49 7 13 24 13 24 24 8 12 25 12 25 25 9 10 26 10 26 26 11 15 18 15 18 18 14 17 22 17 22 22 11 27 28 27 28 28 10 29 30 29 30 30 16 31 32 31 32 32 19 33 34 33 34 34 19 20 20 8 16 16 12 15 35 15 35 35 21 36 37 36 37 37 38 39 40 39 40 40 14 41 41 23 42 43 42 43 43 23 44 45 44 45 45 9 46 46 20 21 47 21 47 47 107.5031 108.0927 108.9089 111.5722 108.279 110.0607 110.4858 107.5164 111.877 119.4195 106.5582 104.4751 108.3999 105.5824 111.5107 113.1804 105.7634 113.6611 106.7517 105.2228 107.6875 98.1436 115.9562 116.499 111.4513 106.7341 112.1001 109.5104 109.7449 110.9701 104.8239 109.5848 113.9923 110.26 109.6721 108.607 107.8923 106.0913 110.9988 110.2459 110.7131 109.2416 109.6424 105.8623 102.8271 111.7624 110.8017 112.04 110.966 108.4098 113.3085 109.0335 110.6981 108.6503 108.0786 106.8521 122.6897 116.9972 120.3067 124.7042 124.1274 111.1683 110.6508 108.8304 110.7047 103.273 111.5315 111.6042 114.5466 109.2824 110.6475 107.6627 107.8679 106.4885 112.8456 112.4396 110.1709 107.41 107.3264 106.3035 124.5228 115.8879 119.5891 111.3681 111.817 109.331 108.9477 110.074 105.1184 111.7336 110.1586 109.7637 110.0374 109.6612 105.2868 123.448 119.7877 116.7564 109.5659 108.4425 107.5896 110.832 110.2849 110.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 48 48 48 49 49 49 7 7 7 13 13 13 24 24 24 6 6 6 13 13 13 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 6 6 6 15 15 15 18 18 18 6 6 11 11 18 18 6 6 6 11 11 11 15 15 15 7 7 17 17 22 22 7 7 7 14 14 14 22 22 22 7 7 14 14 17 17 7 7 7 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 5 5 33 33 34 34 9 9 20 20 9 9 9 19 19 19 2 2 2 8 8 8 9 9 9 36 36 36 37 37 37 14 14 14 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 12 15 35 20 21 47 8 12 25 8 12 25 8 12 25 9 10 26 9 10 26 9 10 26 19 33 34 19 33 34 19 33 34 11 15 18 11 15 18 11 15 18 16 31 32 16 31 32 16 31 32 14 17 22 14 17 22 14 17 22 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 19 20 19 20 19 20 21 36 37 21 36 37 21 36 37 4 46 4 46 4 46 8 29 30 8 29 30 8 29 30 1 15 35 1 15 35 1 15 35 14 41 14 41 14 41 13 41 13 41 23 42 43 23 42 43 1 12 35 1 12 35 23 44 45 23 44 45 23 44 45 3 21 47 3 21 47 3 21 47 3 20 47 3 20 47 3 20 47 -179.3018 67.8832 -55.1254 59.3201 -61.7696 179.2311 59.6649 -177.9461 -58.6451 -178.645 -56.2559 63.0451 -60.517 61.872 -178.8269 -178.5471 -48.903 65.7844 58.8483 -171.5075 -56.8202 -59.7379 69.9063 -175.4064 -165.5725 73.2976 -43.9716 -44.5512 -165.6811 77.0497 75.8433 -45.2867 -162.5559 -65.3658 173.3873 60.2365 164.0678 42.8209 -70.3299 51.8421 -69.4047 177.4445 -169.1319 70.5175 -50.5078 -43.1604 -163.511 75.4636 71.0712 -49.2793 -170.3047 -42.009 -165.6279 74.0398 -171.4007 64.9804 -55.3519 73.0516 -50.5673 -170.8996 46.1035 -76.3466 167.1839 174.6466 52.1965 -64.273 -68.9075 168.6424 52.173 58.9335 -62.2523 -179.0554 167.9068 46.721 -70.0821 -69.3022 169.512 52.7089 152.2461 -27.8613 37.7713 -142.3361 -87.4413 92.4514 -61.5431 60.1427 178.52 62.1217 -176.1925 -57.8152 -169.6549 -47.969 70.4083 12.0514 -167.0264 134.848 -44.2298 -106.9377 73.9845 168.3737 47.499 -69.4477 44.0924 -76.7822 166.271 -71.1964 167.9289 50.9822 -60.566 118.4099 59.997 -121.0271 179.1469 -1.8772 -51.1991 70.5754 -173.8321 72.1525 -166.073 -50.4805 -173.2645 -51.49 64.1024 -92.1451 24.1697 144.153 28.0141 144.3289 -95.6878 149.346 -94.3392 25.6441 15.1451 -164.7095 136.4906 -43.364 -107.9126 72.2328 1.869 -178.2814 -179.0828 0.7668 50.8316 172.9858 -71.0282 -128.2694 -6.1153 109.8708 -59.7195 -177.3189 62.7476 120.3871 2.7877 -117.1457 -51.8649 70.7685 -173.7425 69.899 -167.4676 -51.9785 -175.5432 -52.9098 62.5793 -175.0772 -55.4431 66.6749 61.1253 -179.2406 -57.1226 -53.6492 65.985 -171.897 177.0044 56.6993 -65.5573 54.3018 -66.0033 171.7401 -61.059 178.6359 56.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16110 LenP2D= 51483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00246 0.00258 0.00469 0.00514 0.00571 0.00629 0.00656 0.00722 0.00800 0.01021 0.01222 0.01322 0.01387 0.01617 0.01758 0.02012 0.02409 0.02578 0.02703 0.03021 0.03263 0.03612 0.03921 0.03939 0.03965 0.04178 0.04339 0.04423 0.04584 0.04655 0.04750 0.04790 0.04860 0.04917 0.05049 0.05080 0.05212 0.05310 0.05345 0.05469 0.05564 0.05609 0.05654 0.05714 0.05760 0.06098 0.06232 0.06451 0.06672 0.06962 0.07161 0.07573 0.07835 0.07917 0.08109 0.08148 0.08211 0.08355 0.08641 0.08767 0.09320 0.09448 0.09489 0.10294 0.10878 0.11371 0.12217 0.12961 0.13745 0.13954 0.14164 0.15297 0.15865 0.15929 0.15993 0.16021 0.16080 0.16112 0.16277 0.16844 0.17427 0.17989 0.18597 0.19899 0.20242 0.21465 0.22085 0.22346 0.22718 0.24484 0.26066 0.26258 0.26490 0.27204 0.27360 0.27647 0.27798 0.28152 0.28506 0.28771 0.29005 0.29345 0.29531 0.29722 0.30091 0.30374 0.31220 0.31576 0.32367 0.33229 0.33397 0.33538 0.33873 0.33918 0.33938 0.33967 0.33976 0.34003 0.34018 0.34036 0.34046 0.34096 0.34124 0.34155 0.34182 0.34207 0.34227 0.34314 0.34363 0.34486 0.34672 0.34957 0.35372 0.38979 0.41715 0.52793 0.53120 0.53598 0.91856 0.94190 RFO step: Lambda=-6.17774441D-08. 1 2 0.00041524 0.00000020 0.00000107 0.00000106 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 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 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.77664 1.88055 2.37219 2.78520 1.87478 2.36695 2.90926 2.95182 2.92087 2.09546 2.95421 2.93824 2.10732 2.99954 2.94989 2.10514 2.91090 2.88832 2.95343 2.90188 2.95587 2.91863 2.93211 2.09250 2.09041 2.09430 2.09018 2.92576 2.08293 2.08828 2.85579 2.09396 2.10336 2.56690 2.87762 2.95055 2.09900 2.92162 2.09405 2.09243 2.08335 2.08702 2.08804 2.07827 2.92169 2.08697 2.10424 2.91029 2.10166 2.08888 2.12307 2.08825 1.87626 1.89247 1.89900 1.93443 1.92603 1.92040 1.90070 1.88308 1.97529 2.09276 1.85739 1.82640 1.84441 1.85009 1.94199 1.97428 1.85813 1.96381 1.84195 1.87400 1.90149 1.73308 1.98316 2.03673 1.94782 1.85410 1.94720 1.91323 1.88029 1.90941 1.93033 1.88207 1.98590 1.91835 1.91327 1.89160 1.89593 1.85399 1.91541 1.90496 1.93962 1.92049 1.91970 1.86301 1.81163 1.97151 1.94501 1.91238 1.93814 1.88517 1.96232 1.91554 1.91494 1.90681 1.91820 1.84218 2.14325 2.02205 2.11781 2.24095 2.14460 1.89380 1.91392 1.90374 1.91753 1.83245 1.97537 1.91826 1.97407 1.88910 1.91946 1.90646 1.90834 1.86299 1.94609 1.96170 1.91268 1.87194 1.88671 1.88200 2.17563 2.04000 2.06728 1.96541 1.92828 1.90599 1.91169 1.88226 1.86703 1.93771 1.92051 1.92605 1.90044 1.91204 1.86552 2.19134 2.09468 1.99686 1.94671 1.95398 1.80181 1.92585 1.91763 1.91410 2.78216 0.78430 -1.31942 1.02098 -1.14669 3.07908 0.99067 -3.12310 -1.02749 3.10451 -1.00927 1.08635 -1.09374 1.07567 -3.11190 -3.10152 -0.87085 1.18323 1.05926 -2.99326 -0.93918 -1.00138 1.22929 -2.99982 -2.90408 1.25294 -0.76375 -0.80292 -2.92909 1.33741 1.26857 -0.85761 -2.87429 -1.08237 3.06252 1.10107 2.89253 0.75423 -1.20722 0.94350 -1.19480 3.12693 -2.88237 1.33089 -0.79516 -0.64339 -2.71332 1.44381 1.30156 -0.76837 -2.89442 -0.73392 -2.85169 1.38793 -2.97024 1.19518 -0.84839 1.27456 -0.84321 -2.88678 0.87846 -1.24642 3.00517 3.09769 0.97281 -1.05879 -1.16631 2.99199 0.96040 1.00631 -1.09960 3.13353 2.94951 0.84359 -1.20646 -1.19762 2.97965 0.92960 2.45706 -0.59147 0.41881 -2.62972 -1.76532 1.46934 -1.10907 0.99362 3.08591 1.04936 -3.13114 -1.03885 -2.99615 -0.89346 1.19883 0.18345 -2.97133 2.30343 -0.85135 -1.90914 1.21927 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0.00021 -0.00016 0.00018 -0.00024 0.00004 -0.00002 0.00001 0.00004 0.00002 -0.00012 0.00007 0.00004 -0.00009 0.00004 -0.00015 0.00003 0.00011 0.00014 -0.00015 -0.00017 -0.00005 -0.00016 0.00040 0.00006 0.00010 0.00003 -0.00005 -0.00011 -0.00003 0.00004 0.00010 -0.00005 -0.00003 0.00001 -0.00008 0.00002 -0.00007 0.00005 0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00006 0.00018 -0.00005 -0.00005 -0.00007 -0.00004 0.00004 0.00014 0.00001 -0.00014 0.00006 0.00004 0.00000 0.00001 -0.00007 -0.00005 -0.00164 -0.00157 -0.00187 0.00141 0.00132 0.00136 0.00010 0.00000 0.00006 0.00015 0.00005 0.00012 0.00007 -0.00003 0.00004 -0.00012 -0.00002 -0.00009 -0.00008 0.00003 -0.00004 -0.00019 -0.00009 -0.00016 0.00014 0.00012 0.00001 0.00013 0.00011 -0.00001 0.00028 0.00025 0.00014 -0.00011 0.00001 -0.00007 -0.00005 0.00008 -0.00001 -0.00008 0.00005 -0.00004 -0.00016 -0.00046 -0.00056 -0.00026 -0.00057 -0.00066 -0.00023 -0.00054 -0.00063 -0.00012 -0.00034 -0.00034 -0.00024 -0.00046 -0.00046 -0.00011 -0.00032 -0.00033 -0.00011 -0.00010 -0.00015 -0.00002 -0.00002 -0.00006 -0.00012 -0.00011 -0.00015 0.00005 0.00006 0.00006 -0.00014 -0.00013 -0.00012 -0.00005 -0.00004 -0.00004 -0.00004 0.00007 0.00010 0.00021 0.00006 0.00017 0.00103 0.00109 0.00102 0.00105 0.00111 0.00104 0.00105 0.00111 0.00104 0.00033 -0.00013 0.00047 0.00000 0.00052 0.00006 -0.00019 -0.00024 -0.00028 -0.00027 -0.00031 -0.00035 -0.00023 -0.00028 -0.00032 0.00029 0.00055 0.00012 0.00038 0.00027 0.00053 0.00009 0.00017 0.00002 0.00012 0.00020 0.00005 0.00016 0.00024 0.00009 0.00042 0.00029 0.00065 0.00074 0.00061 0.00098 0.00075 0.00062 0.00099 0.00004 0.00009 0.00006 0.00011 0.00009 0.00014 -0.00032 -0.00038 0.00017 0.00012 0.00008 0.00011 0.00006 -0.00038 -0.00035 -0.00040 -0.00004 -0.00010 -0.00010 -0.00016 -0.00022 -0.00021 0.00046 0.00045 0.00043 0.00059 0.00058 0.00056 0.00047 0.00046 0.00044 -0.00004 0.00006 -0.00004 -0.00009 0.00001 -0.00009 0.00000 0.00011 0.00000 -0.00022 -0.00033 -0.00022 -0.00022 -0.00033 -0.00022 -0.00020 -0.00031 -0.00020 2.77681 1.88061 2.37225 2.78500 1.87477 2.36691 2.90930 2.95173 2.92088 2.09547 2.95423 2.93819 2.10731 2.99970 2.94990 2.10516 2.91084 2.88841 2.95338 2.90184 2.95570 2.91871 2.93218 2.09247 2.09042 2.09431 2.09020 2.92583 2.08291 2.08831 2.85586 2.09396 2.10335 2.56688 2.87764 2.95034 2.09897 2.92165 2.09403 2.09246 2.08335 2.08703 2.08806 2.07827 2.92169 2.08699 2.10426 2.91034 2.10166 2.08890 2.12312 2.08826 1.87620 1.89254 1.89898 1.93436 1.92595 1.92049 1.90077 1.88309 1.97524 2.09276 1.85742 1.82637 1.84444 1.85012 1.94199 1.97435 1.85816 1.96385 1.84191 1.87390 1.90145 1.73298 1.98326 2.03668 1.94782 1.85420 1.94715 1.91327 1.88023 1.90959 1.93021 1.88209 1.98585 1.91841 1.91322 1.89159 1.89595 1.85401 1.91546 1.90504 1.93968 1.92042 1.91966 1.86294 1.81160 1.97172 1.94485 1.91256 1.93790 1.88521 1.96230 1.91556 1.91498 1.90683 1.91809 1.84224 2.14329 2.02196 2.11785 2.24081 2.14463 1.89391 1.91406 1.90360 1.91736 1.83240 1.97521 1.91866 1.97413 1.88921 1.91949 1.90641 1.90823 1.86297 1.94613 1.96180 1.91263 1.87191 1.88672 1.88191 2.17565 2.03993 2.06733 1.96546 1.92831 1.90601 1.91167 1.88224 1.86697 1.93789 1.92046 1.92599 1.90037 1.91200 1.86556 2.19148 2.09469 1.99672 1.94677 1.95402 1.80182 1.92586 1.91756 1.91405 2.78052 0.78272 -1.32129 1.02239 -1.14537 3.08044 0.99077 -3.12310 -1.02742 3.10466 -1.00921 1.08646 -1.09367 1.07565 -3.11186 -3.10164 -0.87087 1.18314 1.05918 -2.99324 -0.93923 -1.00157 1.22920 -2.99998 -2.90394 1.25305 -0.76374 -0.80279 -2.92899 1.33740 1.26885 -0.85735 -2.87415 -1.08248 3.06253 1.10099 2.89248 0.75431 -1.20723 0.94342 -1.19475 3.12690 -2.88253 1.33043 -0.79572 -0.64366 -2.71389 1.44316 1.30132 -0.76890 -2.89505 -0.73404 -2.85203 1.38758 -2.97048 1.19473 -0.84885 1.27445 -0.84353 -2.88711 0.87835 -1.24652 3.00503 3.09767 0.97279 -1.05884 -1.16643 2.99188 0.96024 1.00636 -1.09955 3.13359 2.94937 0.84346 -1.20659 -1.19767 2.97961 0.92956 2.45702 -0.59140 0.41891 -2.62951 -1.76525 1.46951 -1.10804 0.99471 3.08693 1.05041 -3.13003 -1.03781 -2.99510 -0.89235 1.19987 0.18378 -2.97147 2.30390 -0.85135 -1.90862 1.21932 3.03624 0.92129 -1.10793 0.89579 -1.21916 3.03481 -1.20454 2.96370 0.93448 -1.53927 1.57583 0.59286 -2.57523 2.68017 -0.48792 -0.93716 1.15941 -3.07631 1.20252 -2.98410 -0.93663 -3.07338 -0.97680 1.07066 -1.78037 0.26262 2.35523 0.33014 2.37313 -1.81744 2.41127 -1.82892 0.26369 0.25967 -2.85618 2.39082 -0.72503 -1.87877 1.28857 0.06125 -3.10646 -3.06596 0.04951 0.89206 3.03590 -1.19842 -2.26297 -0.11913 1.92973 -0.78895 -2.83908 1.31427 2.26570 0.21557 -1.91426 -0.99323 1.11192 -3.11675 1.11196 -3.06607 -1.01155 -3.13850 -1.03335 1.02116 -3.10973 -0.92622 1.18634 1.02032 -3.07935 -0.96679 -1.00554 1.17798 -2.99265 -3.12338 0.98042 -1.13422 1.04282 -1.13656 3.03197 -0.99170 3.11210 0.99746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.002627 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596430e-07 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 23 16 48 15 23 49 22 6 7 13 24 8 12 25 9 10 26 11 15 18 14 17 22 11 27 28 29 30 16 31 32 19 33 34 19 20 16 35 21 36 37 38 39 40 41 23 42 43 23 44 45 46 47 1.4693 0.9951 1.2553 1.4739 0.9921 1.2525 1.5395 1.562 1.5457 1.1089 1.5633 1.5548 1.1151 1.5873 1.561 1.114 1.5404 1.5284 1.5629 1.5356 1.5642 1.5445 1.5516 1.1073 1.1062 1.1083 1.1061 1.5482 1.1022 1.1051 1.5112 1.1081 1.1131 1.3583 1.5228 1.5614 1.1107 1.5461 1.1081 1.1073 1.1025 1.1044 1.1049 1.0998 1.5461 1.1044 1.1135 1.5401 1.1122 1.1054 1.1235 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 23 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 9 9 10 6 6 6 11 11 15 7 7 7 14 14 17 7 7 7 11 11 27 8 8 8 10 10 29 6 6 6 16 16 31 5 5 5 19 19 33 9 9 19 2 2 8 1 1 1 12 12 15 9 9 9 21 21 36 8 8 8 38 38 39 13 13 14 14 14 14 23 23 42 17 17 17 23 23 44 4 4 9 3 3 3 20 20 21 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 48 49 7 13 24 13 24 24 8 12 25 12 25 25 9 10 26 10 26 26 11 15 18 15 18 18 14 17 22 17 22 22 11 27 28 27 28 28 10 29 30 29 30 30 16 31 32 31 32 32 19 33 34 33 34 34 19 20 20 8 16 16 12 15 35 15 35 35 21 36 37 36 37 37 38 39 40 39 40 40 14 41 41 23 42 43 42 43 43 23 44 45 44 45 45 9 46 46 20 21 47 21 47 47 107.5019 108.4303 108.8048 110.8346 110.3534 110.0306 108.902 107.8923 113.1758 119.9063 106.4204 104.6448 105.6767 106.0025 111.2676 113.1182 106.4629 112.5181 105.536 107.3725 108.9475 99.2983 113.6265 116.6962 111.6018 106.2323 111.5664 109.6201 107.7324 109.4012 110.6 107.8346 113.7836 109.9136 109.622 108.3809 108.6285 106.2255 109.745 109.1464 111.1323 110.0358 109.9909 106.7426 103.799 112.9591 111.4406 109.5715 111.0474 108.0124 112.4325 109.7525 109.718 109.2521 109.905 105.5489 122.799 115.8551 121.3415 128.3972 122.8765 108.5067 109.6597 109.0765 109.8663 104.9918 113.1802 109.9081 113.1059 108.2376 109.977 109.2324 109.3401 106.7417 111.5026 112.3971 109.5883 107.254 108.1002 107.8305 124.6545 116.8833 118.4464 112.6098 110.4823 109.2052 109.5318 107.8454 106.973 111.0226 110.0374 110.3545 108.8872 109.5519 106.8866 125.5545 120.0165 114.4114 111.5382 111.9547 103.2362 110.343 109.8722 109.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 48 48 48 49 49 49 7 7 7 13 13 13 24 24 24 6 6 6 13 13 13 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 6 6 6 15 15 15 18 18 18 6 6 11 11 18 18 6 6 6 11 11 11 15 15 15 7 7 17 17 22 22 7 7 7 14 14 14 22 22 22 7 7 14 14 17 17 7 7 7 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 5 5 33 33 34 34 9 9 20 20 9 9 9 19 19 19 2 2 2 8 8 8 9 9 9 36 36 36 37 37 37 14 14 14 42 42 42 43 43 43 17 17 17 44 44 44 45 45 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 12 15 35 20 21 47 8 12 25 8 12 25 8 12 25 9 10 26 9 10 26 9 10 26 19 33 34 19 33 34 19 33 34 11 15 18 11 15 18 11 15 18 16 31 32 16 31 32 16 31 32 14 17 22 14 17 22 14 17 22 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 19 20 19 20 19 20 21 36 37 21 36 37 21 36 37 4 46 4 46 4 46 8 29 30 8 29 30 8 29 30 1 15 35 1 15 35 1 15 35 14 41 14 41 14 41 13 41 13 41 23 42 43 23 42 43 1 12 35 1 12 35 23 44 45 23 44 45 23 44 45 3 21 47 3 21 47 3 21 47 3 20 47 3 20 47 3 20 159.406 44.9369 -75.5974 58.4976 -65.7006 176.4183 56.7613 -178.9405 -58.8707 177.8751 -57.8267 62.2431 -62.6667 61.6315 -178.2987 -177.7039 -49.8961 67.794 60.6909 -171.5013 -53.8112 -57.3749 70.4329 -171.877 -166.3915 71.7879 -43.7596 -46.004 -167.8246 76.6279 72.6835 -49.1372 -164.6846 -62.0152 175.4693 63.0866 165.7297 43.2142 -69.1685 54.0583 -68.4572 179.1601 -165.1475 76.2545 -45.5594 -36.8637 -155.4618 82.7244 74.5737 -44.0243 -165.8382 -42.0507 -163.3898 79.5223 -170.182 68.4789 -48.609 73.0269 -48.3122 -165.4001 50.3321 -71.4146 172.1836 177.4846 55.7379 -60.6639 -66.8247 171.4286 55.0268 57.6575 -63.0025 179.5381 168.9942 48.3342 -69.1252 -68.6186 170.7214 53.262 140.7792 -33.8889 23.9961 -150.672 -101.1452 84.1867 -63.5451 56.93 176.8097 60.1237 -179.4012 -59.5215 -171.6668 -51.1916 68.6881 10.5106 -170.2447 131.9767 -48.7786 -109.3859 69.8587 173.9746 52.7993 -63.4637 51.3404 -69.8349 173.902 -69.0017 169.823 53.56 -88.2103 90.2564 33.962 -147.5714 153.5472 -27.9862 -53.7008 66.4195 -176.2607 68.892 -170.9877 -53.6679 -176.1009 -55.9806 61.3392 -102.0319 15.0307 134.9075 18.8731 135.9357 -104.1876 138.1122 -104.8252 15.0516 14.8757 -163.6521 136.9804 -41.5474 -107.6507 73.8215 3.5277 -177.9656 -175.6763 2.8303 51.107 173.9382 -68.6681 -129.6365 -6.8052 110.5885 -45.2009 -162.6613 75.3078 129.8244 12.364 -109.6669 -56.9345 63.6825 -178.6014 63.6769 -175.7061 -57.99 -179.85 -59.233 58.4831 -178.1722 -53.072 67.9745 58.4656 -176.4342 -55.3877 -57.6132 67.4871 -171.4665 -178.9439 56.1933 -64.9737 59.7615 -65.1013 173.7317 -56.8088 178.3283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2008999999998 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10.207229 0.000000 11.499488 11.334303 0.992091 5.032104 6.861847 8.343307 6.104601 8.988132 4.545651 6.983734 8.482042 9.470564 6.579044 4.068858 10.421550 10.754217 4.134508 9.163840 5.172892 2.661972 2.721189 4.667861 2.020170 6.824932 8.512384 6.327618 6.958838 6.820873 8.765835 9.136693 9.625888 9.443541 7.228830 7.119575 11.480027 4.660897 4.839892 8.263029 9.730741 9.853377 5.240738 3.001874 2.446893 2.550079 3.071557 4.903566 2.868405 12.152234 0.000000 0.6395639 0.1367646 0.1283998 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= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16036 LenP2D= 51070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.24D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.61496811935 -1038.78935350786 -0.174385388512 -1038.99107170051 -0.201718192651 -1037.92462742385 1.066444276664 -1038.99051050362 -1.065883079770 -1039.11098499397 -0.120474490347 -1039.11139796934 -0.000412975372 -1039.11163811317 -0.000240143835 -1039.11165419418 -0.000016081010 -1039.11173216268 -0.000077968492 -1039.11173250163 -0.000000338953 -1039.11173284309 -0.000000341457 -1039.11173313181 -0.000000288720 -1039.11173319097 -0.000000059168 -1039.11173319266 -0.000000001685 -1039.11173319293 -0.000000000266 -1039.11173319297 -0.000000000045 -1039.11173319299 -0.000000000019 -1039.11173319 18 1.035397516857e+03 -6.641890576425e+03 2.458400121457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36429663e-01 2.61707062e-01 2.05768927e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002411193 -0.023392636 -0.025506669 0.037075161 0.027738625 -0.021325264 -0.030477416 -0.014132062 -0.016340216 0.016582079 -0.011463833 0.038101996 0.000896551 -0.002564112 -0.004638806 -0.014710791 -0.001996344 0.006341806 0.006646725 -0.002040497 0.003975633 -0.003538370 -0.007181395 -0.010859706 -0.000704693 0.001691367 -0.009496240 -0.002854118 -0.002186084 0.003069388 0.001609097 0.006024356 -0.002372951 -0.001654195 -0.006813972 -0.001618872 -0.000262667 0.002903406 0.003497463 -0.005176464 -0.006565573 -0.008216100 -0.018968491 0.004320321 0.018597176 -0.015966415 -0.002268870 0.028558695 -0.001203555 0.000722268 -0.001926814 0.001358641 0.000049421 0.005337257 0.007858182 -0.002296489 0.000553407 0.008011958 -0.003874258 -0.002017662 0.007847620 0.002496822 -0.005026909 -0.007287950 0.013607924 -0.017561894 0.010153285 0.010619518 0.007344583 -0.003981248 0.003063259 0.007087730 0.001566718 0.002894004 -0.006853984 -0.002834215 -0.004486482 -0.006220150 -0.001543701 0.003115014 0.007793881 -0.004000702 0.003633008 -0.004275634 0.002087942 -0.003552881 -0.005920653 0.002037812 0.006291111 0.000801455 0.002874809 -0.005565760 -0.000899009 0.001034030 -0.001372170 0.006469479 0.003830589 -0.005942658 0.003174719 0.005622485 -0.003690472 -0.008087291 0.008682725 0.001771218 0.008357424 0.004031940 -0.002689920 -0.004487000 0.004922903 0.005979682 0.000642886 -0.006194792 -0.000542161 0.001471436 0.002126372 -0.005007863 0.004434203 0.002755188 0.005163398 -0.002080437 -0.005477517 -0.006464739 0.001062702 0.001481329 -0.005395765 -0.001119860 -0.005312412 0.007636922 0.006865598 -0.003077966 0.000964105 0.009558799 -0.002838720 0.001490229 -0.005109347 -0.007199113 0.010800769 -0.000919063 -0.002320594 -0.003382469 -0.004082915 0.014523266 0.005455707 -0.009958585 -0.005620108 0.006437011 0.013824312 0.038101996 0.009438664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.13332457093 -1039.13335291614 -0.000028345206 -1039.13335226770 0.000000648433 -1039.13335332334 -0.000001055639 -1039.13335342295 -0.000000099610 -1039.13335344829 -0.000000025334 -1039.13335344912 -0.000000000834 -1039.13335344909 0.000000000028 -1039.13335344912 -0.000000000028 -1039.13335345 9 1.033971055935e+03 -6.580113360194e+03 2.428185047874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779901 -18.776911 -18.766364 -18.759336 -9.997701 -9.995297 -9.962584 -9.953633 -9.935823 -9.928512 -9.924317 -9.915063 -9.914524 -9.913691 -9.911346 -9.909044 -9.906469 -9.905827 -9.904849 -9.903836 -9.903797 -9.902276 -9.902231 -0.973338 -0.971765 -0.930361 -0.927285 -0.805032 -0.784001 -0.738739 -0.729351 -0.705548 -0.687620 -0.671274 -0.648795 -0.628079 -0.605966 -0.593185 -0.576475 -0.563899 -0.555442 -0.528817 -0.521150 -0.504197 -0.481941 -0.468243 -0.461749 -0.446291 -0.433488 -0.432322 -0.426668 -0.424408 -0.418754 -0.404090 -0.403437 -0.395845 -0.388276 -0.380341 -0.377827 -0.371594 -0.365677 -0.357659 -0.354999 -0.352791 -0.349549 -0.343814 -0.342398 -0.330251 -0.327218 -0.323021 -0.322036 -0.319955 -0.313106 -0.306358 -0.298545 -0.297597 -0.290342 -0.286426 -0.279423 -0.264214 -0.259446 -0.234655 -0.228664 -0.216118 -0.206234 -0.204136 -0.091445 -0.084531 -0.023114 0.039419 0.048524 0.061522 0.069396 0.073137 0.078057 0.084348 0.085462 0.096266 0.099555 0.106461 0.108078 0.109482 0.112172 0.116435 0.120492 0.125199 0.129449 0.132118 0.134435 0.138791 0.144889 0.147374 0.152864 0.154341 0.160393 0.161368 0.173273 0.174191 0.177448 0.183244 0.187047 0.188779 0.190217 0.197331 0.198156 0.204707 0.207578 0.215760 0.217054 0.223107 0.229419 0.235108 0.238066 0.247573 0.255547 0.257831 0.267651 0.276051 0.279787 0.286453 0.294012 0.297941 0.304717 0.313548 0.319877 0.323060 0.330409 0.330570 0.335148 0.344015 0.347821 0.357236 0.363309 0.367758 0.375045 0.383990 0.389054 0.391938 0.396782 0.405603 0.418152 0.424739 0.430888 0.432302 0.440434 0.448242 0.461365 0.463142 0.467142 0.471784 0.479887 0.488573 0.495437 0.502628 0.508232 0.514291 0.521764 0.524655 0.531927 0.535678 0.549886 0.564246 0.570848 0.575111 0.581704 0.596632 0.611042 0.615686 0.631224 0.639237 0.656590 0.662576 0.677848 0.687512 0.697145 0.730524 0.743967 0.771221 0.776793 0.803720 0.805845 0.820459 0.825215 0.840950 0.846177 0.851362 0.861915 0.871529 0.886755 0.903523 0.908398 0.915892 0.919751 0.935894 0.945087 0.954700 0.968370 0.979699 0.990021 0.998490 1.006716 1.010234 1.025804 1.032856 1.050699 1.066792 1.076875 1.089889 1.099871 1.104365 1.112825 1.130845 1.136748 1.150404 1.156163 1.159610 1.171879 1.178307 1.190695 1.207071 1.233392 1.249261 1.253899 1.282661 1.306703 1.316661 1.343423 1.369826 1.398730 1.429113 1.448999 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0.50570 0.31002 1.13256 0.85908 0.98077 0.85953 0.93146 1.30699 1.12057 0.34311 0.39397 0.24122 1.17429 0.81393 0.71678 0.60858 0.85863 0.85861 0.90967 0.03407 0.03000 0.15717 1.17433 0.81393 0.71585 0.63884 0.87044 0.84331 0.90149 0.05790 0.01043 0.13642 1.17437 0.81394 0.71694 0.63584 0.83070 0.86853 0.89494 -0.00341 0.06238 0.14735 1.17432 0.81381 0.71886 0.55510 0.85846 0.87868 0.85777 -0.07680 -0.02106 -0.06541 1.17433 0.81368 0.71466 0.64988 0.86589 0.87391 0.85474 -0.00376 -0.06141 -0.06503 1.17426 0.81411 0.71648 0.67337 0.86775 0.87660 0.91882 0.11362 0.15819 0.21449 1.17428 0.81413 0.71956 0.67114 0.85678 0.90583 0.90052 0.09855 0.18839 0.18988 1.17425 0.81414 0.72118 0.65532 0.84205 0.91374 0.92052 0.07017 0.20987 0.23443 1.17424 0.81414 0.72144 0.67795 0.87699 0.88961 0.91600 0.07767 0.13966 0.21369 1.17440 0.81390 0.74823 0.38938 0.89083 0.89478 0.78412 -0.14665 -0.25454 0.18868 1.17473 0.81358 0.79488 0.40009 0.87650 0.86295 0.68505 0.10794 0.11176 0.17641 1.17443 0.81400 0.73702 0.59841 0.89898 0.83588 0.81372 0.16166 0.05233 0.05062 1.17429 0.81411 0.71839 0.67347 0.86151 0.90969 0.88729 0.07526 0.22876 0.20635 1.17422 0.81424 0.72051 0.73657 0.93491 0.92081 0.85557 0.25793 0.23589 0.14318 1.17441 0.81398 0.74429 0.60323 0.89766 0.93344 0.76236 0.14419 0.13119 0.26302 1.17425 0.81408 0.72010 0.69848 0.86973 0.92731 0.88781 0.15286 0.26070 0.17665 1.17429 0.81415 0.72221 0.64329 0.86783 0.87878 0.91895 0.11972 0.11090 0.19149 1.17471 0.81371 0.79405 0.55017 0.62999 0.94187 0.87789 0.19456 0.16123 0.07273 1.17448 0.81409 0.74285 0.52555 0.70543 0.89886 0.92733 0.01221 0.06686 0.20197 0.51570 0.19180 0.51427 0.25298 0.51361 0.26576 0.51810 0.25238 0.51611 0.26353 0.51222 0.26742 0.51273 0.26131 0.51037 0.23268 0.51408 0.26073 0.51285 0.25991 0.50970 0.27073 0.51318 0.25993 0.51219 0.26192 0.51501 0.26705 0.51166 0.23948 0.51261 0.25718 0.50966 0.25515 0.51552 0.26757 0.51282 0.24477 0.50902 0.27144 0.51275 0.29870 0.51201 0.25550 0.51130 0.31049 0.51865 0.24490 0.48012 0.16173 0.49004 0.18579 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 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450695 -0.181219 -0.432117 -0.169255 -0.161725 -0.162956 -0.141578 0.306265 0.183107 -0.527692 -0.519056 -0.555677 -0.501389 0.516862 -0.003901 -0.137052 -0.549118 -0.793835 -0.467771 -0.681984 -0.441591 -0.210912 -0.069620 0.292504 0.232751 0.220624 0.229524 0.220359 0.220361 0.225964 0.256950 0.225192 0.227244 0.219568 0.226893 0.225892 0.217937 0.248855 0.230217 0.235198 0.216918 0.242402 0.219542 0.188546 0.232489 0.178213 0.236444 0.358153 0.324170 0.00000 -1.79069155e-01 5.42804800e-01 1.48444735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4551 1.3797 0.3773 1.5010 -162.5739 -137.3343 -144.2707 -7.2840 4.8788 -1.7139 -14.5143 10.7254 3.7889 -7.2840 4.8788 -1.7139 66.3512 3.7153 -32.0784 -33.6663 25.8728 95.4318 22.4579 -5.8151 11.2517 6.5550 -9661.3488 -1532.2057 -916.2238 -274.0576 -344.9224 112.8920 -1.2483 44.4629 -8.5624 -1862.7034 -1563.9421 -414.3988 6.3751 40.4617 7.8271 0 -1039.1333534 6.587E-9 2.481E-5 -10.7910191,7.9740456,2.8169735,-5.4155069,3.6272835,-1.2742608 C01 [X(C19H26O4)] -0.1790692 0.5428048 0.1484447 @ 0.000015052 -0.000024423 0.000004436 0.000032219 0.000045166 -0.000028350 0.000067484 -0.000025425 -0.000003990 -0.000014469 0.000026079 -0.000013296 -0.000038041 0.000021807 -0.000013166 0.000013135 -0.000018906 0.000005088 0.000059058 -0.000009853 0.000021136 -0.000019870 0.000038068 0.000060983 -0.000070332 -0.000002212 -0.000054085 -0.000024901 0.000008640 0.000001358 0.000037593 -0.000018058 -0.000005123 -0.000040198 -0.000025228 -0.000050237 0.000039793 -0.000016601 0.000007146 0.000028710 -0.000009223 -0.000010133 -0.000018771 -0.000113571 -0.000005974 0.000005424 0.000072829 0.000020472 0.000021887 -0.000010766 0.000024762 -0.000014913 -0.000004993 -0.000037003 -0.000023744 0.000014358 0.000004605 0.000015945 0.000004907 -0.000006980 0.000020344 0.000007067 -0.000007968 0.000034932 -0.000032319 0.000067275 -0.000105630 0.000000586 0.000038630 0.000003232 0.000006456 0.000006436 0.000002639 -0.000000430 -0.000002577 -0.000004160 0.000001374 -0.000010823 0.000007081 -0.000002530 -0.000014387 -0.000006020 -0.000002681 -0.000008653 -0.000004865 -0.000000407 -0.000008199 -0.000000622 0.000005080 -0.000008540 0.000004454 -0.000001291 0.000021764 0.000006593 0.000022462 0.000015749 0.000000924 0.000000259 0.000006835 -0.000009231 -0.000001252 0.000004662 -0.000002402 -0.000027760 0.000004392 -0.000006279 0.000004296 0.000001278 0.000000838 0.000010228 -0.000004980 0.000000225 -0.000002243 0.000004311 0.000006180 0.000008823 0.000008700 0.000006315 0.000008442 -0.000003662 0.000002154 -0.000002813 0.000009533 -0.000004598 -0.000003206 0.000006285 -0.000004366 0.000006622 0.000007402 0.000001850 -0.000005838 0.000002567 -0.000001761 -0.000004662 -0.000011730 -0.000014547 0.000014739 -0.000017338 0.000000979 0.000001949 -0.000002173 0.000003083 0.000013850 -0.000024532 -0.000008404 0.000022603 -0.000001900 292.2008999999998 AuxInfo=1/0/N:18,19,13,21,10,11,17,20,12,22,14,23,5,7,6,16,15,8,9,4,3,1,2/CRV:2.3,10.3,11.3,17.3,20.1,23.1/rA:49OO1OO1CCCCCCCCCC3C3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8s10;s6;s5;s9;s2s8;s1s12s15;s9;s8;s13s14;s14;s17;s4s9;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s21;s22;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131331 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:18,19,13,21,10,11,17,20,12,22,14,23,5,7,6,16,15,8,9,4,3,1,2/CRV:2.3,10.3,11.3,17.3,20.1,23.1/rA:49OO1OO1CCCCCCCCCC3C3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8s10;s6;s5;s9;s2s8;s1s12s15;s9;s8;s13s14;s14;s17;s4s9;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s21;s22;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28716.inp" -scrdir="/scratch/" chk=000131331-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 000131331 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000052 0.015772 0.005152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.024026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.8238518283 282 656 282 86 86 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:18,19,13,21,10,11,17,20,12,22,14,23,5,7,6,16,15,8,9,4,3,1,2/CRV:2.3,10.3,11.3,17.3,20.1,23.1/rA:49OO1OO1CCCCCCCCCC3C3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8s10;s6;s5;s9;s2s8;s1s12s15;s9;s8;s13s14;s14;s17;s4s9;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s21;s22;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896799 0.000000 11.185866 11.118471 0.000000 7.962986 7.488323 5.367347 0.000000 4.763518 4.909538 6.695139 3.427311 0.000000 3.300049 3.500988 8.127814 4.747267 1.539512 0.000000 5.695000 5.241735 5.890774 3.290104 1.562036 2.521981 0.000000 3.604368 2.509040 8.855207 4.997386 2.590050 1.563301 2.998103 0.000000 7.180571 6.791575 4.415205 2.490780 2.599641 3.944350 1.587291 4.459322 0.000000 5.827589 4.577040 6.863556 3.742726 2.606043 2.936777 1.561014 2.528862 2.618036 0.000000 4.698332 3.064121 8.309286 5.000729 3.052205 2.525965 2.607260 1.540381 4.016918 1.551604 0.000000 2.467124 3.653104 9.279653 5.677788 2.678540 1.554848 3.991334 2.467905 5.270015 4.423331 3.829948 0.000000 5.170187 6.013334 6.301659 4.064555 1.545656 2.540046 2.546166 3.951690 3.050863 3.950602 4.440201 3.167830 0.000000 7.468482 7.644311 3.853688 2.930572 2.908693 4.387084 2.582538 5.312998 1.535610 3.967034 5.180368 5.439974 2.542319 0.000000 2.469093 1.255307 10.233775 6.468232 3.791038 2.356299 4.362116 1.528432 5.889277 3.934655 2.612339 2.466895 4.885268 6.623177 0.000000 1.469336 2.478214 10.552194 6.807888 3.894337 2.441919 4.919468 2.507778 6.365436 4.931332 3.875047 1.548244 4.602045 6.764346 1.561365 0.000000 8.165222 7.530898 3.859534 3.680379 3.946866 5.084842 2.575560 5.434939 1.564179 3.168176 4.591320 6.530079 4.322944 2.529927 6.812507 7.481369 0.000000 4.555683 3.365316 9.198432 4.572292 3.167617 2.616279 3.711275 1.562888 4.845828 3.109062 2.566712 3.074407 4.592705 5.714478 2.472691 3.170175 5.977041 0.000000 6.667593 7.326783 4.890743 3.649309 2.540769 3.880296 2.884207 5.114735 2.542249 4.413210 5.310471 4.647013 1.511217 1.358347 6.230467 6.079935 3.677426 5.614687 0.000000 8.974180 9.135398 2.497162 3.483439 4.412674 5.906771 3.973663 6.782272 2.591614 5.206721 6.549499 6.921114 3.939490 1.522773 8.128369 8.274318 2.963857 7.077023 2.513108 0.000000 9.585906 9.051329 2.498265 4.075111 5.160163 6.452871 3.974586 6.878131 2.595184 4.619056 6.096280 7.817389 5.285382 2.955417 8.291193 8.881430 1.546053 7.271752 4.258030 2.533314 0.000000 7.819960 7.144849 4.860790 1.252537 3.223518 4.528034 2.529469 4.710457 1.544471 2.913774 4.361719 5.730360 3.969846 2.532274 6.230100 6.770706 2.512338 4.595174 3.523190 3.182477 3.110587 0.000000 9.747836 9.663510 1.473867 4.425167 5.304933 6.698830 4.450759 7.433176 3.039162 5.486970 6.891202 7.897758 4.983077 2.553332 8.788808 9.130134 2.543693 7.870164 3.669993 1.546090 1.540059 3.761304 0.000000 5.297153 5.309587 6.816191 2.711778 1.108868 2.187965 2.189010 2.868437 2.801844 2.928271 3.490440 2.976252 2.161430 3.106437 4.142569 4.202096 4.303717 2.851708 2.872919 4.470973 5.358011 2.874873 5.526048 0.000000 3.110133 3.489873 8.172586 5.478328 2.141086 1.115143 2.693815 2.151643 4.181616 3.183250 2.651656 2.148740 2.751962 4.588692 2.587917 2.744471 5.072965 3.533048 4.053314 6.094620 6.492579 5.063441 6.712889 3.076951 0.000000 5.585943 5.310870 5.942784 4.298382 2.160369 2.779232 1.113990 3.421872 2.169720 2.171677 2.881899 4.238702 2.685604 2.880909 4.549900 5.085600 2.651739 4.469309 3.037661 4.214579 4.090816 3.452964 4.469865 3.076494 2.481501 0.000000 6.359784 4.984592 6.996355 3.144471 2.950304 3.418428 2.200082 2.823283 2.827973 1.107304 2.171898 4.739767 4.375828 4.198297 4.297090 5.266978 3.535970 2.798454 4.743586 5.324243 4.790559 2.499255 5.717416 2.844042 3.947855 3.091873 0.000000 6.641102 5.203032 6.658838 4.286189 3.549155 3.914119 2.195497 3.480748 2.862195 1.106199 2.174324 5.436529 4.725284 4.319959 4.756572 5.866196 2.820844 4.107519 4.974881 5.370273 4.253543 3.236570 5.334061 3.935930 3.947675 2.465115 1.770401 0.000000 4.483728 3.016678 8.471629 5.786546 3.449066 2.773466 2.914179 2.172746 4.380173 2.194079 1.108255 4.059566 4.593925 5.443246 2.787613 4.002402 4.741936 3.515285 5.493370 6.815249 6.286898 5.035426 7.026269 4.149064 2.427659 2.748030 3.090301 2.486221 0.000000 5.285606 3.072944 9.022142 5.542695 4.060292 3.505430 3.554425 2.196514 4.805273 2.191872 1.106074 4.644798 5.504271 6.091201 2.969828 4.428081 5.239394 2.775846 6.329256 7.387791 6.697264 4.912539 7.650471 4.330219 3.683230 3.881663 2.466537 2.519240 1.777042 0.000000 2.467883 4.386433 9.358711 6.254595 3.121368 2.229242 4.461848 3.431513 5.652459 5.153106 4.644171 1.102240 3.072471 5.563655 3.315593 2.180668 6.880438 4.163429 4.563058 7.000343 8.106050 6.302428 8.000985 3.570328 2.422574 4.514453 5.583082 6.105232 4.684258 5.540984 0.000000 3.324746 4.319711 9.357241 5.332135 2.889603 2.212437 4.337895 2.914299 5.415994 4.765654 4.356222 1.105071 3.383827 5.515410 3.106812 2.201626 6.816723 2.943149 4.737322 6.922820 7.997874 5.620582 8.043393 2.768176 3.079111 4.810094 4.840350 5.847102 4.807679 5.086318 1.785894 0.000000 5.075694 6.281093 7.019264 4.452713 2.185070 2.882615 3.501608 4.325090 3.970564 4.776785 5.117519 2.949221 1.108077 3.327027 5.084378 4.485861 5.339905 4.759641 2.148462 4.578492 6.209937 4.640565 5.798494 2.423309 3.276288 3.748655 5.061824 5.654618 5.348299 6.142183 2.700409 2.919108 0.000000 4.783357 5.873223 6.702304 5.065312 2.188340 2.661791 2.928025 4.152976 3.644534 4.287342 4.558902 3.246894 1.113052 3.184679 4.852339 4.527930 4.646855 5.100811 2.160560 4.526512 5.685974 4.797570 5.355955 3.075749 2.419730 2.632990 4.933303 4.954365 4.444269 5.662356 2.902500 3.765919 1.768599 0.000000 2.121776 2.917761 11.346502 7.245107 4.652575 3.324416 5.757909 3.176420 7.135005 5.674973 4.622001 2.232631 5.384865 7.528751 2.202884 1.110743 8.329177 3.351927 6.840154 9.012292 9.695408 7.355402 9.953361 4.735997 3.803403 6.052552 5.836303 6.649430 4.898056 5.012660 2.861047 2.397474 5.111862 5.437921 0.000000 7.893548 7.420493 4.162705 4.584281 4.076763 5.048624 2.722727 5.529623 2.181629 3.452118 4.648052 6.494289 4.263416 2.831287 6.765441 7.399852 1.108125 6.333551 3.716385 3.365531 2.178736 3.463935 2.810053 4.684048 4.797488 2.325522 4.102065 3.051192 4.538336 5.381161 6.719644 6.939337 5.347948 4.317090 8.339851 0.000000 8.312229 7.285962 4.668618 3.945776 4.341928 5.290356 2.838307 5.318995 2.203662 2.836913 4.250962 6.801720 5.028025 3.491910 6.697982 7.573328 1.107269 5.800335 4.598395 3.973539 2.179495 2.694736 3.498475 4.641470 5.303205 3.004917 3.128193 2.188949 4.455655 4.694032 7.287647 7.102729 6.037908 5.349528 8.388385 1.777885 0.000000 5.428204 4.376100 8.375213 3.533986 2.893420 2.919052 3.303427 2.218370 4.142092 2.788938 2.839250 3.593932 4.333722 5.036877 3.452070 4.057240 5.331211 1.102461 5.107324 6.293352 6.502157 3.647518 7.113063 2.305213 3.893957 4.252159 2.182041 3.786140 3.880564 3.113395 4.608353 3.313244 4.555056 5.028494 4.287167 5.845637 5.177398 0.000000 4.305862 3.650321 9.784086 5.013013 3.530659 2.882917 4.431958 2.231066 5.520784 4.095553 3.539063 2.755349 4.744259 6.164846 2.670318 2.838142 6.790416 1.104402 5.868103 7.528631 8.030433 5.257763 8.478672 3.093673 3.882895 5.171498 3.792210 5.139935 4.373220 3.806094 3.826386 2.327430 4.652282 5.278597 2.717999 7.134249 6.727514 1.776908 0.000000 5.078355 3.287634 9.919105 5.254350 4.175289 3.558827 4.472006 2.195776 5.582114 3.528084 2.806164 4.007164 5.645757 6.607027 2.774727 3.754485 6.552354 1.104943 6.623872 7.924307 7.855846 5.211599 8.608808 3.882284 4.336156 5.195538 3.120859 4.354521 3.767837 2.561368 5.104644 3.921922 5.858773 6.107967 3.795216 6.937500 6.201881 1.786962 1.785475 0.000000 7.276391 8.232138 4.923997 4.411420 3.527636 4.761721 3.977379 6.093736 3.530162 5.512255 6.374142 5.304247 2.235242 2.116079 7.114800 6.790492 4.519087 6.569326 1.099775 2.695557 4.838132 4.429105 3.922627 3.787488 4.890209 4.035937 5.827136 6.052077 6.511480 7.407314 5.037259 5.339014 2.481097 2.680554 7.515178 4.496297 5.517993 6.073268 6.712269 7.609716 0.000000 9.279865 9.751473 2.739372 4.302482 4.936829 6.393460 4.740911 7.441574 3.531845 6.099657 7.345825 7.241980 4.133053 2.171500 8.700316 8.671573 3.953835 7.774151 2.621983 1.104377 3.489198 4.179948 2.179853 5.024683 6.539845 4.875721 6.266494 6.328711 7.552080 8.249818 7.166732 7.226027 4.608730 4.639198 9.403220 4.167983 5.008073 7.038861 8.115265 8.691261 2.331331 0.000000 9.473022 9.489965 2.709889 2.962756 4.771441 6.307003 4.392955 7.044257 2.916390 5.446111 6.854684 7.278112 4.498347 2.162018 8.457704 8.629919 3.404444 7.097825 3.169666 1.113517 2.811774 2.926308 2.164597 4.572058 6.661903 4.864315 5.334488 5.646534 7.277236 7.601574 7.466069 7.128938 5.009912 5.260746 9.269740 4.073849 4.239548 6.198449 7.523985 7.898598 3.374736 1.782567 0.000000 10.033791 9.359903 2.745005 3.623718 5.453268 6.796696 4.350802 7.093239 2.878380 4.818022 6.359861 8.123677 5.721946 3.340322 8.574052 9.190689 2.192132 7.251027 4.697935 2.804635 1.112153 2.798639 2.171990 5.430079 7.000759 4.715980 4.731732 4.508959 6.722471 6.859083 8.509735 8.171665 6.552955 6.290861 9.914241 3.101690 2.515550 6.370213 7.997275 7.778515 5.287401 3.814883 2.624523 0.000000 10.295618 9.638681 2.729711 5.110929 6.066270 7.259205 4.761567 7.608846 3.549492 5.246395 6.666255 8.679776 6.205599 3.970279 8.979620 9.663447 2.191124 8.087821 5.215740 3.492195 1.105386 4.087685 2.175565 6.347020 7.188410 4.717815 5.492559 4.676705 6.748271 7.190681 8.958756 8.937966 7.178039 6.483623 10.518395 2.507746 2.512146 7.365041 8.910975 8.596224 5.757450 4.328142 3.809151 1.781283 0.000000 8.405025 7.357206 5.152502 2.058874 4.051026 5.174641 3.091516 5.061140 2.254297 2.961334 4.441318 6.465324 4.960067 3.477509 6.583369 7.336063 2.600539 4.891887 4.561179 3.945159 3.130169 1.123482 4.163688 3.751512 5.660793 3.940996 2.406555 2.981599 5.141502 4.771251 7.126859 6.400053 5.684444 5.700611 7.906615 3.641758 2.340344 3.953633 5.690985 5.292991 5.480988 5.013311 3.635138 2.641121 3.907582 0.000000 9.590901 9.659130 2.034519 5.231643 5.460204 6.738239 4.603572 7.577399 3.447526 5.729530 7.008518 7.929765 4.972879 2.871629 8.829331 9.133230 2.824759 8.214223 3.728918 2.184736 2.176836 4.494120 1.105056 5.879152 6.576434 4.353424 6.152377 5.534382 6.971771 7.829491 7.918836 8.204025 5.840434 5.117034 10.031113 2.639239 3.821696 7.570904 8.822553 8.979141 3.893347 2.486563 3.082730 3.086913 2.489891 4.926415 0.000000 0.995142 2.470321 11.831744 8.575775 5.440640 3.919311 6.202694 3.884317 7.746537 6.121264 4.819956 3.295283 5.989912 8.174362 2.507767 2.007170 8.628429 4.847753 7.466474 9.690323 10.100707 8.361102 10.374455 5.980851 3.662058 6.061052 6.667151 6.851132 4.528703 5.236620 3.436954 4.123551 5.984863 5.582754 2.470716 8.336847 8.667669 5.814147 4.684332 5.171203 8.132690 10.058761 10.188134 10.550823 10.750845 8.843794 10.207229 0.000000 11.499488 11.334303 0.992091 5.032103 6.861847 8.343307 6.104601 8.988132 4.545651 6.983733 8.482042 9.470564 6.579044 4.068858 10.421550 10.754218 4.134508 9.163840 5.172892 2.661971 2.721189 4.667861 2.020169 6.824932 8.512383 6.327618 6.958838 6.820873 8.765835 9.136693 9.625888 9.443541 7.228830 7.119575 11.480027 4.660897 4.839892 8.263029 9.730741 9.853376 5.240738 3.001874 2.446893 2.550079 3.071557 4.903566 2.868404 12.152234 0.000000 C19H26O4 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 0 292.2008999999998 AuxInfo=1/0/N:18,19,13,21,10,11,17,20,12,22,14,23,5,7,6,16,15,8,9,4,3,1,2/CRV:2.3,10.3,11.3,17.3,20.1,23.1/rA:49OO1OO1CCCCCCCCCC3C3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8s10;s6;s5;s9;s2s8;s1s12s15;s9;s8;s13s14;s14;s17;s4s9;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s21;s22;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6395639 0.1367646 0.1283998 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= 18145 NPrTT= 91512 LenC2= 16036 LenP2D= 51070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.24D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.66027979849 -1038.82151324557 -0.161233447084 -1038.98635703259 -0.164843787019 -1037.79151969162 1.194837340965 -1039.00204854483 -1.210528853210 -1039.13196645909 -0.129917914257 -1039.13235997161 -0.000393512522 -1039.13281304414 -0.000453072525 -1039.13284277693 -0.000029732797 -1039.13284722461 -0.000004447679 -1039.13330926965 -0.000462045037 -1039.13330973363 -0.000000463979 -1039.13330966828 0.000000065350 -1039.13331023740 -0.000000569125 -1039.13331025896 -0.000000021552 -1039.13331026173 -0.000000002776 -1039.13331026191 -0.000000000182 -1039.13331026183 0.000000000084 -1039.13331026193 -0.000000000098 -1039.13331026 19 1.033971251727e+03 -6.580113534649e+03 2.428185120832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.35D+02 5.20D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.01D+01 1.78D+00. 147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.29D-02 2.14D-02. 147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.11D-05 3.65D-04. 81 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.55D-09 5.71D-06. 4 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.15D-13 8.15D-08. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 5.89D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 676 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.622 -6.894 192.887 5.296 4.139 164.642 353.600 -18.248 350.219 21.258 10.373 327.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6788.500S 2017-07-16T16:07:02.000+02:00 -18.77990 -18.77691 -18.76637 -18.75933 -9.99770 -9.99530 -9.96258 -9.95363 -9.93582 -9.92851 -9.92432 -9.91506 -9.91452 -9.91368 -9.91134 -9.90905 -9.90647 -9.90583 -9.90485 -9.90383 -9.90380 -9.90227 -9.90222 -0.97334 -0.97176 -0.93036 -0.92728 -0.80503 -0.78400 -0.73874 -0.72935 -0.70555 -0.68762 -0.67127 -0.64879 -0.62808 -0.60597 -0.59318 -0.57647 -0.56390 -0.55544 -0.52882 -0.52115 -0.50420 -0.48194 -0.46824 -0.46175 -0.44629 -0.43349 -0.43232 -0.42667 -0.42441 -0.41875 -0.40409 -0.40344 -0.39584 -0.38828 -0.38034 -0.37783 -0.37159 -0.36568 -0.35766 -0.35500 -0.35279 -0.34955 -0.34381 -0.34240 -0.33025 -0.32722 -0.32302 -0.32203 -0.31995 -0.31310 -0.30636 -0.29855 -0.29760 -0.29034 -0.28643 -0.27942 -0.26421 -0.25945 -0.23466 -0.22866 -0.21612 -0.20623 -0.20414 -0.09144 -0.08453 -0.02311 0.03942 0.04852 0.06152 0.06940 0.07314 0.07806 0.08435 0.08546 0.09627 0.09956 0.10646 0.10808 0.10948 0.11217 0.11644 0.12049 0.12520 0.12945 0.13212 0.13444 0.13879 0.14489 0.14737 0.15286 0.15434 0.16040 0.16136 0.17328 0.17420 0.17745 0.18324 0.18705 0.18878 0.19022 0.19733 0.19816 0.20471 0.20758 0.21576 0.21705 0.22311 0.22942 0.23511 0.23807 0.24758 0.25555 0.25783 0.26765 0.27605 0.27980 0.28645 0.29401 0.29794 0.30472 0.31356 0.31988 0.32306 0.33041 0.33057 0.33515 0.34402 0.34782 0.35724 0.36331 0.36776 0.37505 0.38399 0.38906 0.39194 0.39678 0.40560 0.41816 0.42475 0.43089 0.43231 0.44044 0.44824 0.46137 0.46315 0.46715 0.47178 0.47989 0.48857 0.49544 0.50263 0.50824 0.51430 0.52176 0.52466 0.53193 0.53568 0.54989 0.56425 0.57086 0.57511 0.58171 0.59664 0.61105 0.61569 0.63123 0.63924 0.65659 0.66258 0.67785 0.68752 0.69714 0.73053 0.74396 0.77123 0.77680 0.80372 0.80585 0.82047 0.82522 0.84096 0.84617 0.85136 0.86192 0.87154 0.88676 0.90352 0.90840 0.91589 0.91975 0.93590 0.94509 0.95470 0.96838 0.97970 0.99002 0.99849 1.00672 1.01024 1.02580 1.03286 1.05070 1.06679 1.07688 1.08989 1.09987 1.10437 1.11283 1.13084 1.13675 1.15040 1.15617 1.15961 1.17188 1.17831 1.19070 1.20707 1.23339 1.24926 1.25390 1.28267 1.30670 1.31666 1.34343 1.36983 1.39873 1.42912 1.44900 1.47240 1.49867 1.57428 1.62722 1.66589 1.76342 1.77065 1.77553 22.37939 22.46982 22.50185 22.54181 22.55760 22.57671 22.60047 22.61184 22.62103 22.63749 22.65300 22.67150 22.68193 22.69348 22.70039 22.73445 22.74108 22.76959 22.77343 41.51090 41.52302 41.52790 41.54950 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 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450697 -0.181214 -0.432126 -0.169288 -0.161177 -0.163171 -0.141865 0.306319 0.182929 -0.527696 -0.519038 -0.555645 -0.501478 0.516874 -0.003908 -0.137048 -0.548912 -0.793860 -0.467770 -0.681944 -0.441632 -0.210829 -0.069594 0.292396 0.232777 0.220686 0.229538 0.220369 0.220364 0.225955 0.256935 0.225183 0.227247 0.219569 0.226886 0.225842 0.217903 0.248854 0.230219 0.235205 0.216919 0.242397 0.219513 0.188541 0.232484 0.178225 0.236443 0.358155 0.324164 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 O O O O C C C C C C C C C C C C C C C C C C C -0.092542 -0.181214 -0.107962 -0.169288 0.131220 0.069606 0.078822 0.306319 0.182929 -0.077789 -0.072719 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