Gaussian 09 GINC-KIMIK2035 CBGUSER 000286051 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 383.7252999999997 0 1 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3058.inp" -scrdir="/scratch/" chk=000286051.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000286051 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 2 2 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 25 25 26 26 27 27 28 29 20 24 14 15 17 5 23 24 52 28 29 8 9 10 11 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 16 40 41 42 43 44 45 46 47 18 19 20 48 21 49 22 22 50 23 51 25 26 27 28 53 29 54 55 56 1.7363 1.2047 1.4947 1.4941 1.4163 1.3751 1.3074 1.4217 1.0272 1.3578 1.3579 1.5515 1.5489 1.5492 1.5542 1.5336 1.1057 1.1071 1.5339 1.1069 1.1056 1.535 1.1066 1.1075 1.5353 1.1082 1.1049 1.5341 1.1068 1.1066 1.534 1.1063 1.1073 1.1139 1.1131 1.1132 1.1136 1.1069 1.1057 1.4167 1.4194 1.3882 1.0904 1.3866 1.0904 1.4026 1.4125 1.0961 1.4687 1.1012 1.5097 1.3976 1.3977 1.4061 1.0891 1.4059 1.0889 1.0973 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 5 4 4 24 28 8 8 8 9 9 10 7 7 7 12 12 30 7 7 7 13 13 32 7 7 7 14 14 34 7 7 7 15 15 36 8 8 8 16 16 38 9 9 9 16 16 40 3 3 3 10 10 42 3 3 3 11 11 44 12 12 12 13 13 46 3 3 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 4 4 22 2 2 5 24 24 26 25 25 28 25 25 29 6 6 26 6 6 27 3 3 3 4 5 5 5 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 17 17 23 24 52 52 29 9 10 11 10 11 11 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 16 40 41 40 41 41 10 42 43 42 43 43 11 44 45 44 45 45 13 46 47 46 47 47 18 19 19 20 48 48 21 49 49 18 22 22 22 50 50 21 23 23 22 51 51 5 25 25 26 27 27 28 53 53 29 54 54 26 55 55 27 56 56 110.2074 117.9486 118.1015 118.9005 118.2773 121.5982 120.1194 118.2169 109.287 109.7624 107.9629 111.3213 109.6163 108.8257 112.7704 110.0983 109.1521 109.6308 109.115 105.8319 112.7334 109.1498 110.0124 109.203 109.6015 105.9074 112.6393 109.6918 109.4163 109.592 109.528 105.74 112.5737 109.2891 110.2012 109.2245 109.624 105.6911 111.4197 110.0381 109.5962 109.8953 109.895 105.8449 111.4394 109.6595 109.9235 109.919 109.7925 105.9596 112.3354 107.0264 109.8606 110.6529 110.519 106.2103 112.29 109.8962 107.0403 110.4908 110.7584 106.1289 110.9876 109.7914 110.043 109.8 110.058 106.0416 120.7255 120.8022 118.1694 119.4814 120.418 120.0984 120.907 119.7859 119.3053 117.1546 119.7067 123.1347 121.4485 119.7528 118.7977 116.8524 121.7177 121.4299 118.3387 125.5949 116.0658 125.0542 124.2675 110.6773 119.8185 120.0299 120.119 118.067 121.1758 120.7523 118.072 121.1902 120.7327 122.7644 116.0697 121.1658 122.7598 116.0646 121.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 23 23 5 5 4 4 52 52 29 29 28 28 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 3 3 19 19 3 3 18 18 17 17 48 48 17 17 49 49 1 1 18 18 19 19 50 50 20 20 21 21 2 2 5 5 24 24 27 27 24 24 26 26 25 25 53 53 25 25 54 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 5 5 23 23 24 24 24 24 28 28 29 29 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 42 43 10 42 43 11 44 45 11 44 45 18 19 18 19 24 52 22 51 2 25 2 25 26 55 27 56 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 16 40 41 16 40 41 16 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 13 46 47 13 46 47 13 46 47 12 46 47 12 46 47 12 46 47 20 48 20 48 21 49 21 49 1 22 1 22 22 50 22 50 21 23 21 23 20 23 20 23 4 51 4 51 26 27 26 27 28 53 28 53 29 54 29 54 6 55 6 55 6 56 6 56 57.0527 -64.5893 -179.4897 -82.7198 155.6382 40.7378 -57.0553 179.5295 64.6994 82.6483 -40.7669 -155.597 160.5225 -25.915 23.9209 -162.5165 178.1196 -2.7034 -179.5526 0.1725 -1.7345 178.6205 179.0759 -0.569 -0.3244 179.5968 0.3813 -179.5748 -53.7332 -176.5241 67.7154 68.6142 -54.1767 -169.9371 -172.9004 64.3087 -51.4518 53.775 -67.7593 176.439 -67.6331 170.8326 55.0309 171.9126 50.3784 -65.4234 169.2171 -68.4292 47.1427 -69.6524 52.7014 168.2733 51.2664 173.6201 -70.808 -170.343 -48.7896 66.9381 70.699 -167.7476 -52.0199 -51.2607 70.2927 -173.9797 55.4605 -66.6927 177.3093 178.5123 56.3591 -59.6389 -66.0092 171.8377 55.8396 -55.619 -177.5545 66.3379 65.8851 -56.0505 -172.158 -178.5128 59.5516 -56.5559 -55.7321 63.8168 -178.8208 -178.142 -58.5931 58.7693 66.2792 -174.1719 -56.8095 55.6767 178.7584 -63.932 -65.9134 57.1683 174.4779 178.7191 -58.1992 59.1103 -55.1601 66.4159 -177.2314 67.0754 -171.3486 -54.9959 -176.8357 -55.2597 61.0931 55.2335 -66.3374 177.296 177.0188 55.4479 -60.9187 -66.7991 171.63 55.2635 172.8607 -6.6097 -0.8677 179.662 -172.9285 6.5846 0.7948 -179.6921 179.5801 0.3116 -0.9479 179.7837 -0.1468 -179.7888 -179.6623 0.6958 -178.9132 1.0854 0.3374 -179.664 -0.4188 179.5826 179.2265 -0.7722 -159.3182 20.9306 20.6804 -159.0708 -83.6013 94.3239 96.047 -86.0279 177.9779 -1.2186 0.0546 -179.1418 -177.9212 1.2612 -0.0024 179.18 0.1116 -179.8057 179.3116 -0.6057 -0.2225 179.7315 -179.4088 0.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 27028 NPrTT= 136149 LenC2= 18909 LenP2D= 57102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.52D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00156919 0.00000106 0.00000000 0.00000039 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 3.47883 2.38725 2.79328 2.79208 2.63411 2.61967 2.49877 2.64776 1.94962 2.58757 2.58107 2.94705 2.95232 2.94844 2.94641 2.92389 2.09524 2.09993 2.92694 2.09822 2.09352 2.92993 2.08966 2.09452 2.92098 2.09559 2.09487 2.92259 2.09454 2.09213 2.92384 2.09256 2.09574 2.09905 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0.00006 -0.00026 -0.00022 0.00049 -0.00024 0.00034 -0.00010 0.00002 -0.00005 0.00002 0.00006 0.00010 -0.00015 0.00005 -0.00006 0.00000 -0.00009 0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00006 -0.00003 -0.00001 -0.00007 -0.00006 -0.00005 -0.00004 -0.00007 -0.00007 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00007 0.00005 -0.00007 0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00007 0.00002 0.00000 -0.00003 0.00009 0.00007 0.00004 -0.00001 0.00003 0.00003 -0.00007 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00006 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00001 3.47891 2.38722 2.79318 2.79177 2.63410 2.62002 2.49942 2.64748 1.94943 2.58753 2.58094 2.94677 2.95229 2.94859 2.94617 2.92383 2.09530 2.10002 2.92705 2.09805 2.09362 2.93012 2.08969 2.09445 2.92100 2.09567 2.09490 2.92264 2.09443 2.09211 2.92390 2.09262 2.09549 2.09896 2.07755 2.07815 2.09908 2.09747 2.09193 2.70966 2.71956 2.64306 2.06228 2.63729 2.06504 2.68186 2.70318 2.06926 2.75163 2.09177 2.85687 2.67889 2.68152 2.66564 2.06723 2.67213 2.07142 2.07020 2.07096 1.95141 2.16472 2.16504 2.03099 2.10610 2.09897 2.07524 2.03822 1.89130 1.92335 1.89111 1.95248 1.92630 1.87857 1.98415 1.90783 1.89046 1.92142 1.89418 1.86152 1.98499 1.88151 1.93640 1.89288 1.90865 1.85412 1.98223 1.93578 1.89534 1.89073 1.89082 1.86489 1.97073 1.90410 1.91307 1.89785 1.90303 1.87247 1.93843 1.92035 1.91205 1.91043 1.92289 1.85802 1.94698 1.90816 1.92172 1.92262 1.90728 1.85487 1.93494 1.90513 1.92804 1.92026 1.90397 1.87044 1.94757 1.92936 1.88590 1.93324 1.91079 1.85392 1.93669 1.90317 1.92698 1.90512 1.92492 1.86535 2.11885 2.12759 2.03669 2.09964 2.11809 2.06501 2.11750 2.10340 2.06169 2.02892 2.09092 2.16328 2.14035 2.10210 2.04059 2.00883 2.15520 2.11909 2.10306 2.13973 2.04038 2.16393 2.12776 1.99115 2.05416 2.17246 2.05599 2.07985 2.08156 2.12173 2.07657 2.12876 2.07685 2.15700 2.01853 2.10766 2.15845 2.01987 2.10483 1.00623 -1.11177 3.11902 -2.06943 2.09576 0.04336 -1.01765 3.10578 1.08390 2.05800 -0.10176 -2.12364 2.86042 -0.29284 -0.20728 2.92265 3.07161 0.01220 -3.13647 -0.00014 -0.06243 3.10691 2.99808 -0.11577 -0.00851 3.13209 0.01373 -3.11916 -0.93759 -3.09211 1.16921 1.20402 -0.95050 -2.97237 -3.02796 1.10071 -0.92116 0.92267 -1.17675 3.08303 -1.20116 2.98261 0.95921 2.99085 0.89143 -1.13198 2.95054 -1.19846 0.84579 -1.22737 0.90682 2.95107 0.89160 3.02578 -1.21316 -2.96877 -0.85644 1.18913 1.24612 -2.92474 -0.87917 -0.88911 1.22322 -3.01439 0.98202 -1.13606 3.11019 3.12911 1.01102 -1.02591 -1.12269 3.04241 1.00548 -0.95597 -3.08679 1.16477 1.13703 -0.99379 -3.02542 -3.13131 1.02106 -1.01057 -0.96836 1.14071 -3.09529 -3.12729 -1.01822 1.02896 1.13894 -3.03518 -0.98800 0.97633 3.13389 -1.11057 -1.13955 1.01801 3.05675 3.10726 -1.01836 1.02037 -0.95939 1.13961 -3.09916 1.16450 -3.01968 -0.97527 -3.08123 -0.98223 1.06219 0.94920 -1.14865 3.09016 3.07167 0.97382 -1.07056 -1.17988 3.00545 0.96107 3.11710 -0.05742 -0.01341 3.09526 -3.12075 -0.01702 0.00970 3.11343 3.13578 0.00680 0.02613 -3.10286 0.00109 3.12376 -3.10353 0.01915 -3.12454 0.02929 0.00403 -3.12533 -0.00795 3.12168 -3.13125 -0.00162 -3.12856 0.01800 0.02602 -3.11060 -0.41643 2.68803 2.69806 -0.48067 3.13122 -0.00085 0.02424 -3.10783 -3.12386 -0.03098 -0.01944 3.07344 -0.01060 3.13204 3.12124 -0.01930 0.00032 3.13280 -3.09403 0.03846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001969 0.000203 0.007796 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.401184e-04 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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 25 25 26 26 27 27 28 29 20 24 14 15 17 5 23 24 52 28 29 8 9 10 11 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 16 40 41 42 43 44 45 46 47 18 19 20 48 21 49 22 22 50 23 51 25 26 27 28 53 29 54 55 56 1.8409 1.2633 1.4781 1.4775 1.3939 1.3863 1.3223 1.4011 1.0317 1.3693 1.3658 1.5595 1.5623 1.5602 1.5592 1.5473 1.1088 1.1112 1.5489 1.1103 1.1078 1.5505 1.1058 1.1084 1.5457 1.1089 1.1086 1.5466 1.1084 1.1071 1.5472 1.1073 1.109 1.1108 1.0995 1.0997 1.1108 1.1099 1.107 1.4338 1.4391 1.3985 1.0913 1.3958 1.0928 1.4191 1.4305 1.095 1.4562 1.1069 1.5117 1.4177 1.4188 1.4106 1.0939 1.414 1.0962 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = -0.002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 15 5 4 4 24 28 8 8 8 9 9 10 7 7 7 12 12 30 7 7 7 13 13 32 7 7 7 14 14 34 7 7 7 15 15 36 8 8 8 16 16 38 9 9 9 16 16 40 3 3 3 10 10 42 3 3 3 11 11 44 12 12 12 13 13 46 3 3 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 4 4 22 2 2 5 24 24 26 25 25 28 25 25 29 6 6 26 6 6 27 3 3 3 4 5 5 5 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 17 17 23 24 52 52 29 9 10 11 10 11 11 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 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123.9993 121.9246 114.0564 117.7082 124.4535 117.8056 119.1655 119.2676 121.5646 118.9755 121.9635 119.0033 123.5837 115.6566 120.7596 123.6751 115.7272 120.5958 -DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 23 23 5 5 4 4 52 52 29 29 28 28 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 3 3 19 19 3 3 18 18 17 17 48 48 17 17 49 49 1 1 18 18 19 19 50 50 20 20 21 21 2 2 5 5 24 24 27 27 24 24 26 26 25 25 53 53 25 25 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 5 5 23 23 24 24 24 24 28 28 29 29 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 42 43 10 42 43 11 44 45 11 44 45 18 19 18 19 24 52 22 51 2 25 2 25 26 55 27 56 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 16 40 41 16 40 41 16 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 13 46 47 13 46 47 13 46 47 12 46 47 12 46 47 12 46 47 20 48 20 48 21 49 21 49 1 22 1 22 22 50 22 50 21 23 21 23 20 23 20 23 4 51 4 51 26 27 26 27 28 53 28 53 29 54 29 54 6 55 6 55 6 56 6 57.6535 -63.698 178.7074 -118.5702 120.0783 2.4838 -58.3048 177.9489 62.1027 117.9178 -5.8286 -121.6747 163.8938 -16.7747 -11.8738 167.4576 175.9941 0.7033 -179.7053 -0.0024 -3.5773 178.0125 171.7774 -6.6327 -0.4862 179.4538 0.7856 -178.7131 -53.7197 -177.1689 66.9875 68.9891 -54.4602 -170.3037 -173.4851 63.0656 -52.7779 52.8636 -67.4233 176.6435 -68.822 170.8911 54.9579 171.3648 51.078 -64.8552 169.055 -68.6643 48.4643 -70.3242 51.9565 169.0851 51.0797 173.3604 -69.5111 -170.0976 -49.0723 68.1304 71.4014 -167.5734 -50.3706 -50.9403 70.085 -172.7123 56.2627 -65.0938 178.1977 179.2844 57.9279 -58.7806 -64.3255 174.318 57.6096 -54.7726 -176.8605 66.7352 65.1482 -56.9397 -173.344 -179.4098 58.5024 -57.902 -55.4827 65.3598 -177.3468 -179.1818 -58.3393 58.9541 65.2554 -173.9021 -56.6087 55.9369 179.5576 -63.632 -65.2937 58.3269 175.1373 178.0311 -58.3483 58.4621 -54.9673 65.2948 -177.5688 66.7221 -173.0159 -55.8794 -176.5401 -56.278 60.8584 54.3863 -65.8119 177.0547 175.993 55.7947 -61.3386 -67.6032 172.1985 55.0651 178.5954 -3.2896 -0.7693 177.3458 -178.8064 -0.9744 0.5549 178.3869 179.6679 0.3911 1.4963 -177.7805 0.0639 178.9786 -177.8182 1.0965 -179.0226 1.6782 0.2299 -179.0693 -0.4564 178.8585 -179.407 -0.0921 -179.2499 1.0308 1.4939 -178.2254 -23.8571 154.0132 154.5899 -27.5397 179.4058 -0.0485 1.3911 -178.0632 -178.9842 -1.7758 -1.1158 176.0926 -0.6093 179.4537 178.832 -1.105 0.0194 179.4947 -177.2727 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001 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 0 383.7252999999997 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3664129 0.0437614 0.0416363 -14.00498 -10.01301 -9.96140 -9.95360 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -6.2284 -1.4291 -1.8615 6.6559 -175.5919 -178.4817 -181.9567 -7.8728 -11.0561 -6.7104 3.0849 0.1951 -3.2799 -7.8728 -11.0561 -6.7104 -299.9015 53.9037 99.7805 33.6103 25.9056 -98.0581 53.9376 -6.4188 19.1789 -45.7161 -33063.4426 -1819.9133 -2347.6301 1006.2051 -1912.1232 432.0596 -338.5897 -924.7323 -340.9518 -5181.6481 -5306.4102 -689.8329 -309.3698 -327.5960 75.5976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.7252999999997 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4762739 0.0381110 0.0363980 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= 317 317 317 317 317 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 136149 LenC2= 18164 LenP2D= 55271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.88D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 313 313 313 313 314 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1644.68609448928 -1644.60404002483 0.082054464445 -1645.02662634635 -0.422586321520 -1644.88443968370 0.142186662657 -1645.18251176869 -0.298072084990 -1645.21992781521 -0.037416046529 -1645.22189830540 -0.001970490182 -1645.22306207894 -0.001163773541 -1645.22316469876 -0.000102619819 -1645.22317790152 -0.000013202767 -1645.22323567218 -0.000057770654 -1645.22324664065 -0.000010968472 -1645.22323859603 0.000008044618 -1645.22324981344 -0.000011217410 -1645.22325009338 -0.000000279941 -1645.22325009640 -0.000000003020 -1645.22325009680 -0.000000000400 -1645.22325009683 -0.000000000025 -1645.22325009695 -0.000000000119 -1645.22325010 19 1.638941231708e+03 -9.171255692540e+03 3.226271045251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. -2.45044529e+00 -5.62262924e-01 -7.32361321e-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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014378933 -0.041742892 -0.009101367 -0.029449240 0.060378951 0.033103445 -0.001832856 -0.004916959 0.014453554 0.000334398 0.005075719 0.002601320 0.001667891 0.008160181 0.006088423 0.011873208 -0.003326152 0.001587576 0.001975519 -0.009578494 0.001445353 0.000358160 -0.001311276 0.000519424 -0.000192118 0.001115734 -0.004067239 -0.000162808 0.002578902 0.004794850 0.002476729 -0.000815368 0.003590622 -0.000336476 -0.000670728 0.008776956 -0.005659509 0.004246161 -0.003667358 0.002833753 0.008766889 -0.011155405 0.001778811 -0.000318662 -0.015232553 -0.004749733 0.003801572 0.004008488 -0.013171631 0.004144105 -0.010445162 -0.006825462 0.000287499 -0.000596374 -0.002451672 0.006592109 0.002907756 -0.010952367 0.021287059 0.002093069 0.003805800 0.008529846 0.005507193 0.016216528 0.000239865 0.002058653 -0.012720508 0.000814994 -0.003154272 0.024674829 -0.063626427 -0.037501867 -0.015018816 0.004138118 -0.001788223 0.007761396 0.004609405 -0.005302733 0.002820705 -0.006919715 0.006687372 0.004028822 0.002500162 -0.003540814 0.001920771 -0.004030828 0.003955568 0.002819056 -0.000107385 -0.000530791 -0.002156441 -0.001475908 -0.001117830 -0.000575305 -0.001969957 0.001106634 -0.001023652 0.000528569 -0.001191807 0.001509940 0.000975560 -0.001766456 0.001501150 -0.001268838 -0.000805955 0.001937046 0.001079436 0.000125483 -0.002913691 -0.000466982 -0.000946858 0.000045415 0.001189397 -0.000413455 0.000029270 -0.000270279 0.000822329 -0.000694884 0.000368445 -0.000786713 -0.000127409 0.000911757 0.000720240 0.002928334 -0.001242627 0.002820149 -0.007353839 -0.005534163 -0.002200185 -0.005456907 0.007248046 0.001726522 0.002703208 -0.001691136 0.003072444 0.000058466 -0.002277281 -0.001006072 -0.000697813 0.001045589 0.000646176 0.003622945 -0.001673041 0.000443773 0.002945103 0.001036857 0.000330709 0.001164797 -0.002498123 -0.000454081 0.004802011 -0.002671117 0.001973564 0.003612856 -0.002051488 -0.000790132 -0.000783919 0.002465807 -0.002526041 -0.002491048 -0.001731585 0.002283929 -0.000625848 -0.000524924 0.000498492 -0.000161899 0.000595603 -0.000660326 0.063626427 0.010205311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.24517094647 -1645.24511956532 0.000051381146 -1645.24581286132 -0.000693295996 -1645.24582475879 -0.000011897471 -1645.24582158179 0.000003177001 -1645.24582503832 -0.000003456529 -1645.24582515383 -0.000000115508 -1645.24582515871 -0.000000004886 -1645.24582515956 -0.000000000845 -1645.24582515954 0.000000000019 -1645.24582515961 -0.000000000070 -1645.24582516 11 1.637999586107e+03 -9.042969576392e+03 3.162573395383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. (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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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 -100.706713 -18.739689 -14.068656 -14.039251 -14.036936 -14.006899 -10.009973 -9.972390 -9.968123 -9.945956 -9.945824 -9.945703 -9.945182 -9.944198 -9.942882 -9.932163 -9.924120 -9.922552 -9.922301 -9.916296 -9.913532 -9.910978 -9.907211 -9.906656 -9.900919 -9.899575 -9.898342 -9.897232 -9.897004 -9.185746 -7.011248 -6.997830 -6.997693 -0.965797 -0.919301 -0.886407 -0.871439 -0.813989 -0.786928 -0.777054 -0.757736 -0.745592 -0.720950 -0.708010 -0.701576 -0.692368 -0.676270 -0.672908 -0.646828 -0.615569 -0.594657 -0.592232 -0.581544 -0.567622 -0.555313 -0.553459 -0.548027 -0.533993 -0.516026 -0.501662 -0.496165 -0.477740 -0.473700 -0.447559 -0.443502 -0.436641 -0.433355 -0.429697 -0.417997 -0.411921 -0.408798 -0.400972 -0.399849 -0.397158 -0.395355 -0.392699 -0.389081 -0.388494 -0.377059 -0.367132 -0.365551 -0.359952 -0.355798 -0.352960 -0.348482 -0.339421 -0.336312 -0.330188 -0.327893 -0.322205 -0.318439 -0.314403 -0.307055 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0.399510 0.401802 0.405166 0.413772 0.414425 0.421093 0.423637 0.427352 0.430480 0.434196 0.440360 0.442749 0.453496 0.455363 0.460224 0.471877 0.473186 0.481882 0.487844 0.492506 0.498749 0.508531 0.513031 0.517523 0.524293 0.529323 0.535832 0.554682 0.556344 0.563026 0.572592 0.578160 0.580371 0.587625 0.600022 0.605337 0.609856 0.621794 0.625105 0.630226 0.644460 0.653896 0.662651 0.668333 0.674501 0.692898 0.694875 0.706678 0.724005 0.730406 0.738774 0.757059 0.765431 0.783438 0.788588 0.803190 0.821765 0.831188 0.838157 0.846841 0.856825 0.869516 0.877487 0.894420 0.913637 0.923270 0.926185 0.931770 0.937919 0.944388 0.954501 0.963074 0.971376 0.983492 0.988392 1.001429 1.013900 1.023073 1.033122 1.037042 1.043849 1.052638 1.075768 1.081527 1.085128 1.098037 1.101662 1.114353 1.125168 1.131875 1.138155 1.143506 1.154962 1.159562 1.166622 1.173202 1.176749 1.199508 1.212579 1.225914 1.240188 1.254418 1.282366 1.285414 1.296847 1.326739 1.335096 1.368819 1.383970 1.390153 1.417469 1.457557 1.470040 1.478648 1.526072 1.530858 1.559657 1.684859 5.875424 5.913482 5.930544 8.832368 22.271467 22.284490 22.446480 22.501447 22.503884 22.532090 22.542887 22.575883 22.589291 22.590779 22.591351 22.600372 22.611901 22.655962 22.661830 22.669121 22.676706 22.686242 22.691998 22.695127 22.707685 22.734047 22.783799 31.427645 31.499645 31.533940 31.544588 41.552910 217.736231 137.016877 29.117491 22.044934 22.046765 22.046627 22.046757 15.956858 15.955467 15.957391 15.955628 15.957510 15.953552 15.957429 15.954411 15.955627 15.954169 15.953647 15.953805 15.960032 15.953415 15.954168 15.954285 15.956411 15.956490 15.957332 15.958113 15.957261 15.958256 15.958240 21.398112 20.479480 20.497446 20.497090 2.236401 2.401284 1.786567 1.831406 1.899015 2.034831 1.492801 2.033468 1.751934 1.531003 1.441447 1.664944 1.652484 1.399259 1.939830 1.578144 1.701406 1.573782 1.436203 1.577732 1.550220 1.432259 1.525873 1.553032 1.559752 1.390740 1.280743 1.300740 1.384324 1.161785 1.392226 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1.560658 1.387791 1.400232 2.067765 1.745148 1.906108 1.641191 1.451979 1.610888 2.086341 1.678754 1.665484 1.751647 1.708132 1.735407 1.804663 1.470378 1.834128 1.667171 2.001492 1.923047 1.900428 1.724882 1.878361 1.726343 2.350733 2.192957 1.982797 2.000698 2.208405 2.241066 2.116574 2.292461 2.432459 1.907789 2.157262 2.384837 2.300299 1.965300 2.098484 2.549474 2.265512 2.228944 2.051683 2.038873 2.299635 2.494830 2.092273 2.101611 2.242134 2.347294 2.463509 1.891633 2.532406 2.181852 2.236595 2.196910 2.132753 2.131594 2.827771 2.546832 2.051011 2.692070 2.366680 2.328230 2.153356 2.376203 2.212472 2.461940 2.092184 2.647795 2.811839 2.551585 2.511332 2.207232 1.725034 2.273438 2.428594 2.295877 2.206666 2.486269 2.330699 2.725670 2.507931 2.635851 2.633967 2.722585 2.723377 2.706390 2.893995 2.858227 2.761315 2.936196 2.892923 2.816187 2.913381 2.975742 3.011449 2.845566 2.825250 2.929834 3.028011 3.010606 3.091624 2.937613 2.901088 2.983593 2.943828 2.700048 2.947926 2.629558 2.800094 2.715424 3.006094 2.655097 2.802006 2.789167 2.801988 2.742071 2.714964 2.563521 2.768962 2.756777 2.799940 2.968245 3.252979 2.810961 2.910522 2.890901 3.024109 2.877108 3.076314 2.768201 3.334285 2.935261 2.860099 2.891308 2.945680 3.009458 3.549959 3.830273 3.140140 4.071946 5.142751 16.518982 16.577571 16.514542 34.869959 57.411824 57.413059 57.419903 57.405900 57.405725 57.410120 57.412692 57.406412 57.408439 57.397680 57.397889 57.403179 57.409184 57.397171 57.391078 57.366756 57.393563 57.390512 57.391732 57.387192 57.383814 57.401653 57.383447 80.093676 80.070082 80.052792 80.064378 105.844860 561.953683 1.637999586107D+03 PT78620S 2018-03-28T10:26:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97437 1.00975 1.08519 0.92864 1.80117 1.78614 1.80175 0.22713 0.22823 0.22759 0.90668 0.71678 0.90877 0.90362 0.60291 0.94983 1.13247 0.85919 0.97945 0.82586 1.27211 1.05986 1.07229 0.37615 0.24418 0.33040 1.15929 0.83093 0.82277 0.76984 0.92787 0.95441 1.15771 0.03413 0.08703 0.37115 1.15984 0.83017 0.89864 0.76144 0.85310 1.06654 0.96610 -0.01968 0.22223 0.19861 1.15926 0.83104 0.83880 0.71950 0.92048 1.05125 1.10692 0.13085 0.28242 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-0.14511 -0.04297 -0.12276 -0.04936 0.04149 0.04787 0.15322 0.12868 -0.57952 -2.54344 0.03250 0.01736 -0.05916 -0.02359 -0.09601 -0.08519 2.17693 0.17654 -0.11450 0.06438 0.14102 0.00037 -0.00263 -0.01670 -0.01243 -0.03166 -0.10343 -0.00006 0.01475 -0.07455 -0.00091 -0.00031 0.01061 -0.04540 0.08111 -0.04836 -0.00082 0.00111 -0.07044 -0.00131 -0.00001 -0.00133 -0.00035 0.00015 0.00021 0.00691 0.00858 -0.00332 -0.00765 -0.13362 0.00135 0.00019 0.02212 -0.00244 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97463 1.01021 1.08567 0.93350 1.80117 1.78529 1.80112 0.22747 0.22885 0.22797 0.90241 0.69885 0.89682 0.93267 0.64804 0.95745 1.13255 0.85915 0.97822 0.85663 1.30811 1.03216 1.02700 0.43938 0.22949 0.36510 1.15909 0.83117 0.80858 0.72244 0.95067 1.02319 1.11781 0.06105 0.17507 0.30387 1.15989 0.83012 0.89960 0.78409 0.82532 1.12678 0.91220 -0.04260 0.20841 0.25165 1.15922 0.83103 0.83509 0.73052 0.91706 1.01082 1.15537 0.12381 0.21045 0.43191 1.15983 0.83029 0.89702 0.74449 1.14953 0.94415 0.81009 0.25866 -0.06237 0.27240 1.17438 0.81402 0.72113 0.50814 0.85405 0.85296 0.85764 -0.08267 -0.11263 -0.09042 1.17431 0.81414 0.72123 0.66157 0.88785 0.88030 0.88422 0.16396 0.15512 0.15401 1.17430 0.81416 0.71988 0.66170 0.88261 0.89117 0.88264 0.14749 0.15809 0.16794 1.17428 0.81413 0.72081 0.66257 0.87450 0.90885 0.87970 0.11399 0.18515 0.15443 1.17430 0.81411 0.72164 0.66368 0.88461 0.88184 0.89366 0.14154 0.15385 0.15871 1.17429 0.81423 0.72112 0.63657 0.88253 0.88903 0.88540 0.12056 0.13786 0.15104 1.17429 0.81423 0.72132 0.63752 0.88234 0.88336 0.88908 0.12763 0.15890 0.12792 1.17429 0.81415 0.72815 0.66888 0.89916 0.83716 0.90479 0.12590 0.11723 0.17452 1.17428 0.81416 0.72758 0.67050 0.86439 0.89551 0.88377 0.11264 0.17797 0.14139 1.17431 0.81427 0.72344 0.62369 0.88190 0.89709 0.87285 0.14330 0.15474 0.10165 1.17442 0.81409 0.76912 0.30010 0.83854 0.91962 0.80465 -0.07483 -0.20880 0.14504 1.17426 0.81407 0.74151 0.52576 0.90492 0.90310 0.84556 0.05885 0.14419 0.25734 1.17430 0.81409 0.74406 0.53992 0.91007 0.90743 0.82168 0.09526 0.13518 0.24994 1.17451 0.81376 0.73974 0.77066 0.93907 0.75333 0.82770 0.12266 -0.03862 0.22678 1.17439 0.81396 0.75386 0.58162 0.93693 0.90724 0.76104 0.10846 0.13704 0.21405 1.17427 0.81396 0.75036 0.40236 0.89876 0.89573 0.84102 -0.12577 -0.33802 0.13585 1.17434 0.81408 0.76391 0.51161 0.91196 0.89783 0.79656 0.06544 0.22375 0.22974 1.17449 0.81407 0.78899 0.22329 0.88951 0.84690 0.76306 0.11247 0.05098 0.15916 1.17441 0.81396 0.76101 0.43429 0.90852 0.91862 0.76406 -0.07451 -0.19236 0.21496 1.17439 0.81401 0.75595 0.56276 0.91444 0.95423 0.74356 -0.03523 0.18075 0.22125 1.17437 0.81404 0.75090 0.55553 0.93153 0.91591 0.77190 0.09685 0.06140 0.24212 1.17444 0.81418 0.76993 0.49606 0.95049 0.88024 0.74738 0.16573 0.10366 0.22112 1.17444 0.81418 0.76908 0.49387 0.89097 0.93415 0.75335 0.13921 0.14014 0.21871 0.51485 0.27934 0.51315 0.29040 0.51363 0.28653 0.51790 0.27953 0.51473 0.27262 0.51243 0.26941 0.51241 0.26612 0.51250 0.28216 0.51563 0.27840 0.51455 0.28610 0.51451 0.28478 0.51524 0.28681 0.51414 0.26268 0.51793 0.26461 0.51796 0.26387 0.51424 0.24852 0.51335 0.29835 0.51524 0.27699 0.51364 0.24117 0.51681 0.26121 0.50941 0.20483 0.51049 0.26242 0.49365 0.21640 0.50776 0.22055 0.51409 0.25913 0.51560 0.23867 0.51581 0.24145 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 Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079983 -0.227771 -0.152937 0.044530 -0.405294 -0.004085 0.503400 -0.496714 -0.499975 -0.488411 -0.487929 -0.412622 -0.416594 -0.444227 -0.462183 -0.387234 0.518034 -0.369554 -0.391933 -0.329588 -0.388583 0.551473 -0.389217 0.177092 0.277043 -0.286126 -0.314555 -0.323230 -0.328102 0.205808 0.196453 0.199837 0.202566 0.212654 0.218155 0.221462 0.205333 0.205967 0.199344 0.200705 0.197959 0.223179 0.217466 0.218177 0.237239 0.188299 0.207767 0.245187 0.221985 0.285756 0.227094 0.289954 0.271683 0.226773 0.245735 0.242740 0.00000 -3.46793420e+00 -6.32413600e-01 -4.73751225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8146 -1.6074 -1.2042 9.0405 -181.4803 -178.1675 -182.9187 -12.6622 -4.1724 -2.6431 -0.6248 2.6880 -2.0632 -12.6622 -4.1724 -2.6431 -487.4263 49.6931 54.3048 35.0275 30.9890 -54.8495 0.5108 13.8757 20.4538 -26.1723 -38921.0992 -2087.4177 -1120.3337 1281.8043 -910.3057 419.2400 -285.1571 -482.0368 -266.0572 -5848.8965 -6130.0063 -537.8270 -152.9405 -146.9495 172.9636 0 -1645.2458252 7.328E-9 2.791E-4 -0.4645528,1.9984691,-1.5339163,-9.4140619,-3.1021011,-1.9650566 C01 [X(C23H27Cl1N4O1)] -3.4679342 -0.6324136 -0.4737512 @ 0.000019044 -0.000120304 -0.000052571 0.000383486 -0.001925541 -0.000247363 -0.000738664 -0.000007676 0.000231356 0.000006902 0.000097422 0.000021635 0.000068842 -0.000199466 -0.000014627 -0.000098977 0.000100203 -0.000028238 -0.000099076 0.000353077 0.000231209 -0.000364920 0.000267317 0.000100620 -0.000006512 -0.000108004 -0.000033345 0.000130701 0.000122483 -0.000490878 -0.000031696 -0.000129724 0.000155678 -0.000113214 -0.000101928 -0.000488756 -0.000110187 0.000117755 0.000262038 -0.000102194 -0.000084798 0.000177056 -0.000272883 -0.000277917 -0.000528237 0.000218542 -0.000007668 0.000032214 0.000547699 0.000292468 -0.000380474 0.000059506 -0.000378869 0.000091166 -0.000007165 0.000071405 -0.000141945 0.000099686 0.000094633 0.000015311 0.000124021 -0.000140574 0.000218637 -0.000311975 0.000057741 -0.000081755 -0.000124029 -0.000048106 -0.000042066 0.000025304 0.002044741 0.000090906 0.000058556 0.000504150 -0.000033090 -0.000286598 -0.000046823 0.000075091 0.000144029 -0.000351562 0.000161074 0.000032277 -0.000119853 -0.000020659 -0.000035623 0.000002060 0.000092577 0.000164426 -0.000173866 0.000123567 0.000288336 -0.000009314 0.000084268 -0.000125100 -0.000039758 -0.000259125 -0.000037510 -0.000263610 0.000022115 -0.000054548 0.000055458 -0.000278450 0.000382711 0.000059667 0.000027661 0.000086356 0.000098324 -0.000073800 -0.000152177 -0.000007735 0.000253596 0.000056607 0.000091204 0.000216928 -0.000004963 0.000019603 0.000068284 -0.000031095 0.000031574 -0.000009482 -0.000083689 0.000037436 0.000011163 0.000354316 0.000089862 0.000215415 -0.000053082 -0.000264455 0.000125900 0.000004301 -0.000020120 0.000142993 0.000108958 0.000020565 0.000075302 -0.000022890 0.000066773 -0.000097304 -0.000059778 0.000000225 -0.000035648 0.000096618 0.000145807 0.000037120 -0.000012040 -0.000028950 -0.000000245 -0.000020481 0.000039743 -0.000070535 0.000003776 -0.000016787 0.000100066 -0.000041098 0.000109526 0.000118872 -0.000003813 -0.000020636 -0.000003348 -0.000029514 -0.000059287 -0.000187143 -0.000000661 -0.000020608 0.000017992 -0.000028846 -0.000017281 0.000001273 383.7252999999997 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000286051 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H27ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.7252999999997 0 1 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6932.inp" -scrdir="/scratch/" chk=000286051-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 000286051 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 2 2 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 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 (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| 0.002016 0.000276 0.078298 0.023071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.948660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2597.1508282687 352 816 352 109 109 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 56 56 56 1.00e+00 60 F C23H27ClN4O 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 0 383.7252999999997 AuxInfo=1/0/N:16,12,13,21,19,26,27,8,9,10,11,28,29,14,15,18,23,25,22,17,20,24,7,1,6,4,5,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.1/rA:56ClO1NN2NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s7;s8;s9;s3s10;s3s11;s12s13;s3;s17;s17;s1s18;s19;s20s21;s4s22;s2s5;s24;s25;s25;s6s26;s6s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s21;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4762739 0.0381110 0.0363980 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= 27028 NPrTT= 136149 LenC2= 18164 LenP2D= 55271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.88D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 313 313 313 313 313 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1644.72181152671 -1644.84970370758 -0.127892180864 -1644.90176227778 -0.052058570201 -1642.26125316873 2.640509109054 -1644.93122511589 -2.669971947164 -1645.10969657877 -0.178471462878 -1645.20739237555 -0.097695796778 -1645.23832161948 -0.030929243934 -1645.24503647849 -0.006714859012 -1645.24558931341 -0.000552834914 -1645.24569682893 -0.000107515525 -1645.24572170808 -0.000024879146 -1645.24608943819 -0.000367730116 -1645.24610135701 -0.000011918822 -1645.24609346354 0.000007893476 -1645.24610286508 -0.000009401538 -1645.24610319125 -0.000000326179 -1645.24610319438 -0.000000003121 -1645.24610319609 -0.000000001715 -1645.24610319627 -0.000000000175 -1645.24610319621 0.000000000060 -1645.24610320 21 1.637998220477e+03 -9.042968012497e+03 3.162572860555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 560000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 2.25D+03 3.80D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 7.79D+02 8.96D+00. 168 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 2.17D+00 1.83D-01. 168 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 2.17D-03 6.13D-03. 104 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 4.15D-07 5.66D-05. 14 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 4.40D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 7.52D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 792 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 665.142 17.459 272.195 -19.302 21.796 175.456 1081.331 71.478 581.916 -60.636 63.900 299.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9400.100S 2018-03-28T11:05:38.000+02:00 -100.70671 -18.73969 -14.06866 -14.03926 -14.03697 -14.00690 -10.00997 -9.97239 -9.96814 -9.94596 -9.94582 -9.94571 -9.94518 -9.94420 -9.94288 -9.93217 -9.92412 -9.92255 -9.92233 -9.91630 -9.91354 -9.91099 -9.90721 -9.90665 -9.90095 -9.89959 -9.89838 -9.89725 -9.89702 -9.18574 -7.01124 -6.99782 -6.99769 -0.96580 -0.91930 -0.88642 -0.87144 -0.81399 -0.78693 -0.77707 -0.75775 -0.74559 -0.72096 -0.70802 -0.70158 -0.69237 -0.67627 -0.67291 -0.64683 -0.61557 -0.59466 -0.59224 -0.58155 -0.56762 -0.55531 -0.55346 -0.54803 -0.53399 -0.51603 -0.50166 -0.49616 -0.47774 -0.47371 -0.44756 -0.44351 -0.43667 -0.43338 -0.42970 -0.41801 -0.41192 -0.40880 -0.40098 -0.39985 -0.39716 -0.39536 -0.39270 -0.38908 -0.38850 -0.37706 -0.36713 -0.36556 -0.35996 -0.35580 -0.35296 -0.34848 -0.33942 -0.33631 -0.33019 -0.32789 -0.32221 -0.31844 -0.31440 -0.30705 -0.30377 -0.29950 -0.29366 -0.27643 -0.27547 -0.27135 -0.26443 -0.26300 -0.25899 -0.24958 -0.23514 -0.22707 -0.21854 -0.21110 -0.20495 -0.17066 -0.09752 -0.07001 -0.05914 -0.04586 -0.02302 -0.00507 0.00899 0.04315 0.05843 0.06727 0.07222 0.07425 0.08019 0.08185 0.09064 0.09396 0.09862 0.09917 0.10241 0.10405 0.10994 0.11393 0.11823 0.12660 0.13010 0.13496 0.13903 0.13948 0.14049 0.14419 0.14539 0.15074 0.15270 0.15873 0.16070 0.17005 0.17040 0.17762 0.17929 0.18359 0.18450 0.18700 0.19158 0.19471 0.19826 0.19940 0.20286 0.20504 0.21423 0.21466 0.21985 0.22943 0.23469 0.24204 0.24454 0.25228 0.25715 0.26053 0.26334 0.27059 0.27160 0.27285 0.27752 0.28120 0.28891 0.29011 0.29192 0.29540 0.29691 0.30843 0.31139 0.31535 0.31816 0.32272 0.32620 0.33050 0.33649 0.33705 0.34070 0.34793 0.34913 0.35220 0.35647 0.35975 0.36555 0.37186 0.37467 0.37907 0.38496 0.38987 0.39138 0.39688 0.39949 0.40179 0.40512 0.41376 0.41441 0.42111 0.42360 0.42734 0.43044 0.43416 0.44036 0.44274 0.45345 0.45535 0.46020 0.47184 0.47314 0.48188 0.48785 0.49252 0.49875 0.50850 0.51301 0.51750 0.52428 0.52932 0.53581 0.55469 0.55637 0.56303 0.57259 0.57816 0.58032 0.58762 0.60001 0.60535 0.60986 0.62179 0.62510 0.63023 0.64447 0.65394 0.66265 0.66830 0.67451 0.69290 0.69487 0.70668 0.72393 0.73041 0.73875 0.75706 0.76537 0.78330 0.78859 0.80316 0.82176 0.83118 0.83813 0.84685 0.85683 0.86950 0.87745 0.89438 0.91362 0.92326 0.92617 0.93176 0.93792 0.94437 0.95447 0.96307 0.97137 0.98351 0.98839 1.00141 1.01389 1.02310 1.03312 1.03705 1.04385 1.05263 1.07573 1.08144 1.08513 1.09802 1.10166 1.11431 1.12515 1.13185 1.13814 1.14349 1.15497 1.15955 1.16661 1.17318 1.17673 1.19949 1.21255 1.22588 1.24018 1.25440 1.28235 1.28539 1.29684 1.32671 1.33509 1.36882 1.38395 1.39012 1.41748 1.45757 1.47004 1.47862 1.52605 1.53084 1.55962 1.68484 5.87542 5.91349 5.93056 8.83236 22.27146 22.28449 22.44646 22.50145 22.50388 22.53208 22.54288 22.57588 22.58929 22.59078 22.59135 22.60036 22.61188 22.65596 22.66182 22.66910 22.67670 22.68622 22.69199 22.69511 22.70768 22.73404 22.78379 31.42764 31.49964 31.53393 31.54457 41.55291 217.73624 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 Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079989 -0.227747 -0.152794 0.044586 -0.405327 -0.004003 0.502131 -0.496678 -0.499720 -0.487703 -0.488387 -0.412595 -0.416669 -0.444335 -0.461899 -0.387379 0.517846 -0.369555 -0.391952 -0.329580 -0.388615 0.551570 -0.389301 0.177054 0.277095 -0.286117 -0.314593 -0.323330 -0.328211 0.205886 0.196621 0.199925 0.202575 0.212669 0.218106 0.221527 0.205383 0.206043 0.199380 0.200741 0.198061 0.223195 0.217495 0.218183 0.237166 0.188393 0.207789 0.245191 0.221954 0.285772 0.227147 0.289983 0.271717 0.226805 0.245747 0.242748 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 28 29 Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C -0.079989 -0.227747 -0.152794 0.044586 -0.115345 -0.004003 0.502131 -0.094171 -0.097220 -0.056929 -0.061477 -0.007172 -0.017868 -0.003646 -0.006550 0.008803 0.517846 -0.124364 -0.169998 -0.329580 -0.102844 0.551570 -0.162154 0.177054 0.277095 -0.014400 -0.087788 -0.077583 -0.085463 0.00000 3.45623934e+00 8.38345576e-01 -5.28713161e-02 6.65141670e+02 1.74591805e+01 2.72195145e+02 -1.93024315e+01 2.17960348e+01 1.75455651e+02 -4.3968 0.0017 0.0018 0.0023 1.7140 7.4295 12.8988 19.5030 24.4065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5440 19.1741 24.0210 27.6031 34.6165 52.1883 68.6098 87.4561 96.4160 104.2001 139.7664 154.4645 164.5013 170.7370 188.5501 200.4936 217.4527 222.1964 261.1658 264.1107 272.8701 320.5113 331.5531 343.8411 363.4667 366.4432 370.9566 384.0731 398.0771 410.4936 425.9317 431.3941 442.8663 456.4821 462.7526 470.6779 498.1357 512.9263 540.4427 576.0315 585.3381 608.2887 626.0848 659.6551 662.6387 671.0977 673.5400 687.6618 715.9652 742.0717 752.1322 778.8787 794.0820 813.7838 817.7724 829.3255 831.8610 838.5276 842.5783 880.5362 889.5870 902.9753 904.0759 922.8092 930.6353 936.5983 939.3248 957.2664 965.4770 983.4567 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