Gaussian 09 GINC-KIMIK2063 CBGUSER 000138253 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.16576099999986 0 1 AuxInfo=1/0/N:20,16,17,19,9,10,18,15,14,13,12,11,8,7,6,5,4,3,2,1/E:(2,3)(5,6)/CRV:19.1,20.4/rA:59P4O1CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s1;s1;s8;s11;s12;s13;s14;s9;s10;s15;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20121.inp" -scrdir="/scratch/" chk=000138253.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138253 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 9 10 4 21 22 5 23 24 6 25 26 7 27 28 8 29 30 11 31 32 16 33 34 17 35 36 12 37 38 13 39 40 14 41 42 15 43 44 18 45 46 47 48 49 50 51 52 19 53 54 20 55 56 57 58 59 1.4918 1.8053 1.7743 1.7744 1.5233 1.0948 1.0956 1.5312 1.0966 1.0961 1.5307 1.0971 1.097 1.5307 1.0964 1.0965 1.5319 1.0971 1.0969 1.5319 1.0975 1.0975 1.5142 1.0945 1.095 1.514 1.0949 1.0952 1.5308 1.0969 1.097 1.5311 1.0964 1.0964 1.5316 1.0969 1.0972 1.5313 1.0972 1.0971 1.5312 1.0964 1.0964 1.0942 1.0933 1.0943 1.0942 1.0932 1.0944 1.5303 1.0972 1.0971 1.5208 1.0966 1.0966 1.0945 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 A110 A111 A112 A113 A114 2 2 2 3 3 9 1 1 1 4 4 21 3 3 3 5 5 23 4 4 4 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 7 7 7 11 11 31 1 1 1 16 16 33 1 1 1 17 17 35 8 8 8 12 12 37 11 11 11 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 9 9 9 47 47 48 10 10 10 50 50 51 15 15 15 19 19 53 18 18 18 20 20 55 19 19 19 57 57 58 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 9 10 9 10 10 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 19 53 54 53 54 54 20 55 56 55 56 56 57 58 59 58 59 59 112.1151 113.8365 113.8227 104.9806 104.9798 106.3022 113.8022 108.5229 108.6381 108.7279 109.8352 107.0953 114.6187 108.9675 108.8795 109.1593 108.8106 106.0604 113.5306 108.6796 109.1209 109.1499 109.3906 106.7449 111.0935 109.673 109.548 109.8016 109.4303 107.2115 113.5074 109.3222 109.355 108.7174 108.9715 106.7445 115.9115 108.4038 108.71 108.6152 108.501 106.284 112.4157 109.5421 110.0412 108.0355 109.6005 107.0413 112.4213 109.248 109.9699 108.8749 109.1662 107.0067 113.4936 108.8842 108.812 109.4783 109.1956 106.7559 111.1284 109.6952 109.5219 109.5561 109.6386 107.2172 113.4214 109.4004 109.0828 109.0477 108.9122 106.7605 113.4043 109.0147 108.9503 109.0637 109.4294 106.7641 111.1399 109.6833 109.5029 109.612 109.5998 107.2191 110.892 111.2962 110.427 107.854 108.29 107.9621 110.894 111.3298 110.3855 107.9827 108.3703 107.7586 113.3297 109.3087 109.2041 109.0852 108.94 106.7629 113.5725 109.298 109.3103 108.8691 108.743 106.8273 110.8741 110.8629 110.3526 108.2969 108.1766 108.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 9 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 53 53 53 54 54 54 18 18 18 55 55 55 56 56 56 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 21 22 4 21 22 4 21 22 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 12 37 38 12 37 38 12 37 38 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 19 53 54 19 53 54 19 53 54 20 55 56 20 55 56 20 55 56 57 58 59 57 58 59 57 58 59 55.927 -65.2631 178.6214 -179.996 58.8138 -57.3016 -68.1324 170.6775 54.562 53.8878 -66.231 176.3497 -69.0875 170.7936 53.3744 179.994 59.8751 -57.5441 66.1117 -54.869 -172.0307 -170.9218 68.0974 -49.0643 -60.0028 179.0165 61.8548 -179.5901 -56.9589 58.2996 -58.5144 64.1168 179.3753 58.3747 -178.9941 -63.7356 -177.1868 -55.5249 60.5216 60.2857 -178.0524 -62.0059 -55.0391 66.6228 -177.3306 176.6134 -61.8186 55.5946 55.2142 176.7822 -65.8046 -61.2445 60.3235 177.7367 -178.5846 -57.0278 59.508 59.9227 -178.5206 -61.9848 -57.4966 64.0601 -179.4041 179.0207 -58.5903 56.5406 57.1267 179.5157 -65.3533 -58.8587 63.5303 178.6613 177.4191 -60.375 55.6281 55.1419 177.3477 -66.6491 -59.9905 62.2153 178.2184 -56.7203 63.3466 -176.7607 64.2669 -175.6662 -55.7735 -179.4307 -59.3638 60.5289 -54.1769 66.0765 -174.292 67.0177 -172.7289 -53.0974 -176.4901 -56.2367 63.3948 -179.6541 -58.3568 59.0609 58.4702 179.7676 -62.8147 -58.0771 63.2203 -179.362 -178.946 59.0743 -57.3707 59.6752 -62.3045 -178.7495 -57.7295 -179.7092 63.8458 176.9654 55.2566 -60.9039 -60.8587 177.4326 61.272 55.2947 -66.4141 177.4254 179.5764 -59.0566 58.3454 -58.7422 62.6248 -179.9732 57.7126 179.0796 -63.5184 -178.7677 59.3337 -57.1311 59.8235 -62.0751 -178.5399 -57.5935 -179.4921 64.0431 178.9093 -59.3123 57.284 -59.0675 62.711 179.3073 57.1249 178.9034 -64.5004 -60.2072 60.118 179.9546 177.7759 -61.8989 57.9377 61.7338 -177.941 -58.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 354 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 59 59 59 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= 20503 NPrTT= 98439 LenC2= 13318 LenP2D= 39911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.05D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00135 0.00221 0.00317 0.00345 0.00351 0.00353 0.00354 0.00359 0.00361 0.00365 0.00386 0.00484 0.00496 0.00555 0.00594 0.00640 0.01206 0.03441 0.03442 0.03443 0.03447 0.03449 0.03455 0.03457 0.03483 0.03529 0.03537 0.03671 0.03905 0.04168 0.04233 0.04565 0.04753 0.04796 0.04800 0.04801 0.04802 0.04804 0.04804 0.04807 0.04810 0.04827 0.04867 0.04870 0.05100 0.05249 0.05318 0.05535 0.05614 0.05629 0.05665 0.05743 0.05788 0.06227 0.06833 0.07038 0.08079 0.08365 0.08384 0.08436 0.08442 0.08446 0.08453 0.08457 0.08461 0.08462 0.08463 0.08466 0.08473 0.08509 0.08593 0.12167 0.12196 0.12233 0.12247 0.12256 0.12281 0.12291 0.12295 0.12299 0.12301 0.12308 0.12354 0.12424 0.12431 0.12738 0.15809 0.15966 0.16000 0.16001 0.16009 0.16033 0.16061 0.16085 0.16259 0.16361 0.16967 0.20260 0.21059 0.21780 0.21904 0.21907 0.21909 0.21911 0.21912 0.21915 0.21928 0.21992 0.22028 0.22054 0.22362 0.22892 0.23947 0.25951 0.28417 0.29250 0.29255 0.29302 0.29310 0.29322 0.29342 0.29357 0.29366 0.29374 0.29430 0.29728 0.30253 0.30424 0.31609 0.32435 0.33925 0.33968 0.33990 0.33998 0.34001 0.34002 0.34003 0.34006 0.34015 0.34018 0.34020 0.34027 0.34030 0.34048 0.34056 0.34064 0.34067 0.34075 0.34081 0.34083 0.34087 0.34118 0.34156 0.34159 0.34245 0.34249 0.34260 0.34272 0.34291 0.34295 0.34300 0.34314 0.34322 0.34346 0.34382 0.34445 0.34482 0.34621 0.37606 0.64497 RFO step: Lambda=-1.24239167D-08. 1 2 0.00095882 0.00000091 0.00000054 0.00000001 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 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 A108 A109 A110 A111 A112 A113 A114 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 3.06668 3.58140 3.58892 3.58992 2.91627 2.09205 2.09288 2.92138 2.09243 2.09648 2.92071 2.09854 2.09774 2.92008 2.09696 2.09802 2.92039 2.09856 2.09802 2.92018 2.09783 2.09816 2.91424 2.08991 2.09094 2.91340 2.08965 2.09110 2.92036 2.09842 2.09812 2.92023 2.09805 2.09820 2.92040 2.09818 2.09835 2.92050 2.09820 2.09813 2.92046 2.09838 2.09828 2.08681 2.08890 2.08776 2.08642 2.08894 2.08794 2.92136 2.09827 2.09825 2.91803 2.09633 2.09626 2.09107 2.09110 2.08948 1.97647 1.97023 1.97178 1.84581 1.84480 1.84301 1.95214 1.86749 1.88656 1.92334 1.94939 1.88160 1.96174 1.89841 1.91951 1.92236 1.90366 1.85517 1.96990 1.91326 1.90706 1.90692 1.90710 1.85613 1.97672 1.90674 1.90734 1.90937 1.90559 1.85406 1.97791 1.90645 1.90832 1.90601 1.90692 1.85414 1.97826 1.90726 1.90669 1.90771 1.90614 1.85363 1.93682 1.86437 1.89025 1.92980 1.95770 1.88148 1.93864 1.86362 1.88911 1.93047 1.95680 1.88171 1.97904 1.90610 1.90749 1.90629 1.90699 1.85375 1.97853 1.90719 1.90672 1.90723 1.90641 1.85361 1.97928 1.90707 1.90627 1.90694 1.90645 1.85362 1.97859 1.90686 1.90714 1.90657 1.90697 1.85354 1.97948 1.90643 1.90680 1.90650 1.90684 1.85358 1.92068 1.95081 1.93217 1.87835 1.89727 1.88278 1.92229 1.95117 1.93142 1.87829 1.89676 1.88210 1.97840 1.90814 1.90828 1.90565 1.90573 1.85348 1.97261 1.90464 1.90457 1.91195 1.91217 1.85412 1.93668 1.93654 1.94755 1.87743 1.88139 1.88144 0.72962 -1.37821 2.88269 2.89596 0.78813 -1.23416 -1.43796 2.73739 0.71511 0.71451 -1.39025 2.87055 -1.45574 2.72269 0.70031 2.87693 0.77216 -1.25022 0.73159 -1.37458 2.88691 2.90210 0.79593 -1.22576 -1.42985 2.74717 0.72547 -3.04082 -0.90734 1.11779 -0.96577 1.16771 -3.09035 1.12522 -3.02448 -0.99935 -3.13371 -1.00387 1.02384 1.02960 -3.12374 -1.09604 -1.00014 1.12971 -3.12578 3.12120 -1.02904 0.99269 0.98779 3.12074 -1.14072 -1.03636 1.09658 3.11831 3.14115 -1.01280 1.00940 1.00967 3.13891 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0.00002 0.00001 0.00003 0.00011 0.00002 -0.00004 -0.00011 0.00000 0.00010 -0.00013 0.00006 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00011 -0.00005 0.00008 0.00004 -0.00005 -0.00002 -0.00002 0.00009 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00001 0.00011 0.00011 0.00003 0.00026 0.00026 0.00018 -0.00205 -0.00208 -0.00215 -0.00204 -0.00207 -0.00214 -0.00202 -0.00205 -0.00212 0.00007 0.00009 0.00012 -0.00009 -0.00007 -0.00004 0.00000 0.00002 0.00004 0.00078 0.00081 0.00085 0.00073 0.00076 0.00080 0.00083 0.00085 0.00089 0.00060 0.00061 0.00060 0.00060 0.00061 0.00061 0.00051 0.00052 0.00051 -0.00062 -0.00060 -0.00063 -0.00066 -0.00064 -0.00066 -0.00064 -0.00062 -0.00065 -0.00035 -0.00033 -0.00034 -0.00038 -0.00036 -0.00036 -0.00036 -0.00034 -0.00034 -0.00030 -0.00034 -0.00033 -0.00031 -0.00034 -0.00033 -0.00030 -0.00033 -0.00032 -0.00036 -0.00033 -0.00035 -0.00033 -0.00030 -0.00032 -0.00035 -0.00032 -0.00034 0.00019 0.00015 0.00014 0.00033 0.00028 0.00028 0.00022 0.00018 0.00017 0.00151 0.00157 0.00158 0.00141 0.00148 0.00148 0.00139 0.00146 0.00147 0.00022 0.00021 0.00021 0.00019 0.00018 0.00018 0.00021 0.00020 0.00020 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 0.00025 0.00025 0.00025 0.00005 0.00007 0.00003 0.00007 0.00009 0.00005 0.00007 0.00009 0.00005 0.00020 0.00019 0.00019 0.00018 0.00018 0.00018 0.00021 0.00021 0.00020 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 3.06661 3.58158 3.58890 3.58970 2.91631 2.09205 2.09287 2.92140 2.09244 2.09649 2.92071 2.09855 2.09774 2.92008 2.09696 2.09804 2.92040 2.09856 2.09802 2.92018 2.09783 2.09817 2.91432 2.08992 2.09094 2.91345 2.08965 2.09110 2.92037 2.09842 2.09813 2.92023 2.09806 2.09821 2.92041 2.09819 2.09835 2.92050 2.09821 2.09813 2.92046 2.09838 2.09829 2.08679 2.08891 2.08777 2.08645 2.08894 2.08793 2.92137 2.09828 2.09826 2.91804 2.09633 2.09626 2.09107 2.09111 2.08949 1.97643 1.97023 1.97172 1.84586 1.84471 1.84316 1.95203 1.86748 1.88660 1.92341 1.94936 1.88166 1.96170 1.89840 1.91947 1.92240 1.90366 1.85523 1.96991 1.91329 1.90704 1.90690 1.90710 1.85612 1.97675 1.90675 1.90731 1.90937 1.90559 1.85405 1.97791 1.90645 1.90834 1.90603 1.90690 1.85413 1.97824 1.90726 1.90670 1.90770 1.90617 1.85364 1.93685 1.86448 1.89027 1.92975 1.95759 1.88148 1.93873 1.86350 1.88916 1.93047 1.95675 1.88171 1.97906 1.90611 1.90748 1.90630 1.90698 1.85374 1.97853 1.90717 1.90674 1.90723 1.90641 1.85360 1.97931 1.90706 1.90627 1.90694 1.90645 1.85360 1.97857 1.90689 1.90714 1.90656 1.90698 1.85353 1.97951 1.90642 1.90679 1.90650 1.90684 1.85356 1.92070 1.95083 1.93206 1.87830 1.89735 1.88283 1.92223 1.95115 1.93139 1.87838 1.89675 1.88213 1.97839 1.90816 1.90828 1.90564 1.90573 1.85347 1.97261 1.90464 1.90457 1.91195 1.91219 1.85411 1.93667 1.93654 1.94757 1.87743 1.88139 1.88144 0.72971 -1.37813 2.88270 2.89607 0.78824 -1.23413 -1.43770 2.73765 0.71529 0.71246 -1.39234 2.86840 -1.45777 2.72061 0.69817 2.87491 0.77011 -1.25233 0.73166 -1.37449 2.88703 2.90201 0.79587 -1.22580 -1.42985 2.74718 0.72552 -3.04004 -0.90652 1.11864 -0.96504 1.16847 -3.08955 1.12604 -3.02363 -0.99846 -3.13311 -1.00326 1.02444 1.03021 -3.12313 -1.09543 -0.99963 1.13023 -3.12526 3.12058 -1.02964 0.99206 0.98714 3.12010 -1.14138 -1.03700 1.09596 3.11766 3.14080 -1.01313 1.00906 1.00929 3.13854 -1.12245 -1.01290 1.11635 3.13854 3.12156 -1.02942 0.99173 0.99208 3.12428 -1.13776 -1.02908 1.10312 3.12427 3.14111 -1.01194 1.00911 1.00915 3.13928 -1.12285 -1.01194 1.11818 3.13924 -0.90335 1.18266 -3.00113 1.16236 -3.03481 -0.93542 -3.02019 -0.93418 1.16522 -0.92602 1.16132 -3.02360 1.14012 -3.05572 -0.95746 -3.04220 -0.95485 1.14340 3.12958 -1.02187 0.99921 0.99955 3.13129 -1.13082 -1.02133 1.11041 3.13149 -3.14092 1.01046 -1.01030 1.01056 -1.12125 3.14118 -1.01036 3.14101 1.12025 3.13571 1.00500 -1.01605 -1.01560 3.13688 1.11583 1.00519 -1.12551 3.13662 -3.14030 -1.00938 1.01126 -1.00941 1.12150 -3.14104 1.01137 -3.14089 -1.12025 3.13970 1.00937 -1.01296 1.00883 -1.12150 3.13935 -1.01188 3.14097 1.11864 -3.14064 -1.00871 1.01036 -1.00891 1.12302 -3.14109 1.01060 -3.14066 -1.12158 -1.04349 1.04268 3.14117 3.11187 -1.08514 1.01334 1.08441 -3.11260 -1.01411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.005267 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.019221e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 9 10 4 21 22 5 23 24 6 25 26 7 27 28 8 29 30 11 31 32 16 33 34 17 35 36 12 37 38 13 39 40 14 41 42 15 43 44 18 45 46 47 48 49 50 51 52 19 53 54 20 55 56 57 58 59 1.6228 1.8952 1.8992 1.8997 1.5432 1.1071 1.1075 1.5459 1.1073 1.1094 1.5456 1.1105 1.1101 1.5452 1.1097 1.1102 1.5454 1.1105 1.1102 1.5453 1.1101 1.1103 1.5422 1.1059 1.1065 1.5417 1.1058 1.1066 1.5454 1.1104 1.1103 1.5453 1.1102 1.1103 1.5454 1.1103 1.1104 1.5455 1.1103 1.1103 1.5454 1.1104 1.1104 1.1043 1.1054 1.1048 1.1041 1.1054 1.1049 1.5459 1.1104 1.1103 1.5442 1.1093 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 3 3 9 1 1 1 4 4 21 3 3 3 5 5 23 4 4 4 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 7 7 7 11 11 31 1 1 1 16 16 33 1 1 1 17 17 35 8 8 8 12 12 37 11 11 11 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 9 9 9 47 47 48 10 10 10 50 50 51 15 15 15 19 19 53 18 18 18 20 20 55 19 19 19 57 57 58 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 9 10 9 10 10 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 19 53 54 53 54 54 20 55 56 55 56 56 57 58 59 58 59 59 113.2432 112.8858 112.9748 105.7572 105.6993 105.5966 111.8493 106.9994 108.0918 110.1995 111.6916 107.8077 112.3993 108.771 109.9799 110.1428 109.0719 106.2935 112.8671 109.6215 109.2667 109.2583 109.2686 106.3483 113.2576 109.2483 109.2825 109.3991 109.1821 106.2301 113.3262 109.2318 109.3386 109.2066 109.2584 106.2342 113.3461 109.278 109.2454 109.3036 109.214 106.2053 110.9716 106.8206 108.3031 110.5691 112.1677 107.8009 111.0757 106.7778 108.2378 110.6077 112.1162 107.8138 113.3908 109.2115 109.2909 109.2223 109.2627 106.212 113.3616 109.2737 109.2468 109.2761 109.2292 106.2041 113.4047 109.2673 109.2211 109.2599 109.2314 106.2044 113.365 109.2551 109.2713 109.2382 109.2615 106.1998 113.4156 109.2304 109.2515 109.2342 109.2538 106.2025 110.0471 111.7733 110.7052 107.6214 108.7056 107.8756 110.139 111.7939 110.6619 107.618 108.6765 107.8361 113.3541 109.3285 109.3365 109.1856 109.1902 106.1963 113.0222 109.1278 109.124 109.5465 109.5592 106.2333 110.9634 110.9558 111.5864 107.5689 107.7958 107.7985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2 2 2 9 9 9 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 53 53 53 54 54 54 18 18 18 55 55 55 56 56 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 21 22 4 21 22 4 21 22 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 12 37 38 12 37 38 12 37 38 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 19 53 54 19 53 54 19 53 54 20 55 56 20 55 56 20 55 56 57 58 59 57 58 59 57 58 41.8042 -78.9659 165.1658 165.9264 45.1564 -70.7119 -82.389 156.8409 40.9726 40.9384 -79.6557 164.4705 -83.4075 155.9984 40.1246 164.8357 44.2416 -71.6321 41.9168 -78.7577 165.4078 166.2781 45.6035 -70.2309 -81.9244 157.4011 41.5666 -174.2264 -51.9866 64.0446 -55.3348 66.905 -177.0637 64.4702 -173.29 -57.2588 -179.5484 -57.5173 58.6615 58.9919 -178.9769 -62.7982 -57.3039 64.7273 -179.094 178.8317 -58.9595 56.8768 56.5964 178.8052 -65.3585 -59.3793 62.8295 178.6658 179.9746 -58.0292 57.8341 57.8499 179.8461 -64.2906 -58.0144 63.9818 179.8451 178.8698 -58.9619 56.8406 56.8596 179.0279 -65.1696 -58.945 63.2233 179.0258 179.9933 -57.9611 57.8377 57.8393 179.8849 -64.3163 -57.96 64.0856 179.8844 -51.7692 67.7529 -171.9603 66.5799 -173.898 -53.6112 -173.0568 -53.5347 66.7521 -53.1435 66.449 -173.3301 65.243 -175.1646 -54.9436 -174.3852 -54.7927 65.4282 179.2987 -58.5612 57.2383 57.259 179.3992 -64.8014 -58.53 63.6101 179.4096 -179.9587 57.8971 -57.8849 57.9024 -64.2418 179.9763 -57.8885 179.9673 64.1854 179.6469 57.5666 -58.231 -58.2048 179.715 63.9173 57.5787 -64.5015 179.7008 -179.929 -57.8373 57.9388 -57.8393 64.2524 -179.9715 57.9435 -179.9648 -64.1888 179.8804 57.8218 -58.0491 57.7908 -64.2678 179.8613 -57.9886 179.9528 64.0818 -179.945 -57.7946 57.8909 -57.8067 64.3437 -179.9708 57.9031 -179.9465 -64.2611 -59.7885 59.7413 179.9755 178.2959 -62.1743 58.0599 62.1316 -178.3386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.07434 -0.05045 -0.01798 0.00043 -0.00019 0.00022 -0.00058 0.00092 0.01001 -0.00738 0.00476 -0.00542 -0.00112 -0.00489 -0.00489 0.00501 0.00474 -0.00381 -0.00039 0.00364 -0.00266 -0.00073 0.00048 -0.00134 0.00100 0.00013 -0.00009 0.00017 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00001 0.00005 0.00000 0.00005 0.00007 0.00012 -0.00050 0.00032 -0.00008 0.00009 0.00088 0.00028 0.00043 0.00013 0.00314 0.00007 -0.00001 -0.00001 -0.00004 0.00007 -0.00097 -0.00263 -0.00213 0.00064 0.00000 0.00137 0.00393 -0.00610 0.00812 -0.00825 -0.01100 0.00059 -0.01416 0.01409 -0.00803 0.00808 0.00477 0.01367 -0.00003 0.00002 -0.00003 0.00007 -0.00026 0.00041 -0.00031 0.00222 0.00159 -0.00701 0.06846 -0.02815 0.06173 -0.01469 -0.02526 0.06278 0.04462 -0.01465 0.00815 -0.01378 -0.02281 0.06509 0.00406 -0.04512 -0.04093 -0.03772 0.07025 -0.00818 -0.02242 0.01095 -0.02506 -0.00622 0.03542 -0.04452 0.00580 0.07878 -0.01538 0.01215 0.00856 0.07693 -0.00003 0.00114 0.00091 0.00058 0.00158 0.00311 0.04785 0.27569 -0.04494 -0.24663 -0.34048 -0.10896 -0.15454 0.11983 0.00544 0.03619 -0.02898 -0.05672 0.04260 0.11134 0.06410 -0.31481 0.07992 -0.85387 0.08340 0.62475 -0.02826 -0.13776 -0.45602 0.29038 -0.35227 0.32500 0.14407 -0.53684 -0.32741 -0.58902 -0.26831 0.01645 0.19476 -0.03511 0.20283 -0.18384 -0.04932 -0.13091 0.12535 -0.21448 -0.39161 -0.08334 0.10533 -0.39068 -0.14549 0.02963 0.55967 0.57523 1.07160 0.30700 0.18792 0.21421 0.40426 0.32928 -0.16781 -0.03037 0.09148 0.01799 0.12072 -0.11035 0.31963 0.00909 0.34446 0.00151 -0.04003 0.07170 -0.03965 0.09034 -0.21822 0.31914 0.71315 0.22421 -0.17829 0.18739 -0.21299 0.72496 0.14235 -0.17444 -0.22773 0.21218 0.24175 0.47735 0.42873 0.37921 0.07161 0.06672 -0.16198 0.02113 0.09110 0.01735 0.38491 0.06827 -0.00918 0.45205 0.06062 0.36736 0.16208 -0.18975 -0.36490 -0.13325 0.05950 0.59657 -0.02152 0.41982 0.36323 0.48658 -0.11911 0.28890 0.04589 0.50365 -0.11397 -0.20094 0.13112 0.08421 -0.27865 0.47340 -0.13355 0.43338 -0.23532 -0.63010 -0.60253 -0.37456 0.47019 0.05400 -0.02636 0.33862 -0.33039 0.08007 0.06334 0.21286 -0.05391 -0.39972 -0.07784 -0.02109 0.07269 0.07851 -0.06643 -0.01323 -0.08840 -0.03567 0.10976 1.52949 -1.24147 0.05920 0.02901 0.62451 0.54717 0.12567 0.18083 0.24528 0.00104 0.59424 -0.22134 0.65206 -0.75118 -0.96484 0.18125 0.04277 -0.70053 -0.17255 0.17763 -0.04736 -0.00820 0.05422 0.02666 -0.02085 0.11295 0.01867 -0.10508 -0.07257 -0.08338 -0.04201 -0.00255 0.00092 -0.00110 0.00335 -0.00487 -0.05351 0.03834 -0.02438 0.02725 0.00563 0.02651 0.03146 -0.03954 -0.04615 0.04582 0.00556 -0.05368 0.06496 -0.02780 0.00253 0.01671 0.00057 -0.01217 0.00053 -0.00100 1 P 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -0.5149 0.1585 4.4039 4.4368 -142.0844 -134.0673 -144.7644 0.4217 30.5589 -2.9283 -1.7790 6.2380 -4.4590 0.4217 30.5589 -2.9283 -36.4290 -1.2195 12.5925 -11.5307 20.4569 215.9025 -92.0236 3.3973 -2.1474 -1.7584 -35787.2377 -988.6551 -471.8400 -32.1800 1323.6793 -26.6928 -13.3356 81.5705 -7.8667 -5951.9440 -6367.6092 -252.9982 -109.0592 -19.3505 13.6604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.16576099999986 AuxInfo=1/0/N:20,16,17,19,9,10,18,15,14,13,12,11,8,7,6,5,4,3,2,1/E:(2,3)(5,6)/CRV:19.1,20.4/rA:59P4O1CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s1;s1;s8;s11;s12;s13;s14;s9;s10;s15;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1954850 0.0379158 0.0374054 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= 253 253 254 254 255 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 20503 NPrTT= 98439 LenC2= 13163 LenP2D= 39200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.08D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 247 247 247 247 247 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1123.74068213113 -1123.78933159508 -0.048649463954 -1124.31822827289 -0.528896677803 -1122.01106493595 2.307163336940 -1124.34655885804 -2.335493922095 -1124.56059920406 -0.214040346020 -1124.56161546188 -0.001016257815 -1124.56188029086 -0.000264828981 -1124.56188669764 -0.000006406781 -1124.56191717014 -0.000030472500 -1124.56191850795 -0.000001337808 -1124.56191809913 0.000000408817 -1124.56191868144 -0.000000582308 -1124.56191868893 -0.000000007498 -1124.56191868914 -0.000000000207 -1124.56191868918 -0.000000000034 -1124.56191869 16 1.120944949751e+03 -5.798982902461e+03 1.968880339269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267488 IEndB= 267488 NGot= 402653184 MDV= 402484419 LenX= 402484419 LenY= 402402182 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. -2.02579571e-01 6.23624940e-02 1.73264287e+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 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023618640 0.009747042 0.075402516 0.014035252 -0.006735676 -0.135753005 -0.022855262 0.014995603 0.013459627 -0.001856270 -0.005337863 -0.005697959 0.005962417 -0.001497191 0.000187419 0.000201367 0.004841751 0.003499912 -0.006325706 -0.001525581 -0.000517260 0.000172234 -0.002414145 -0.002687571 0.030190885 0.015375374 0.022674581 -0.004579752 -0.033347678 0.022126728 0.006877317 -0.000536062 -0.001993882 0.000330243 0.005714125 0.004668195 -0.002772373 -0.004452954 -0.002330756 0.002990119 0.003557255 0.003577027 0.000284776 -0.005484846 -0.005618323 0.001157283 0.009871724 -0.003871472 0.008327219 -0.006533352 -0.001070721 -0.002938420 0.003928610 0.003096575 0.002287054 0.000812829 0.000751171 -0.002882728 -0.000663476 -0.000197534 0.001329561 0.007511523 -0.001900728 -0.000650308 0.001323828 0.008706024 0.001157882 -0.000433481 -0.007559394 -0.002410124 -0.008831277 0.002022140 -0.001394617 0.001273111 0.008576623 -0.000503869 0.007976404 -0.001854294 -0.000092067 -0.000930430 -0.007905732 0.000214130 -0.008230644 0.001415989 0.001099739 0.001043435 0.008452087 0.000280628 0.008311435 -0.001495687 -0.000341605 -0.001006440 -0.008544324 0.000620843 -0.008532363 0.001323699 0.004945600 -0.005551134 -0.000404465 -0.000616738 -0.001400732 0.008065225 -0.006027184 -0.001295483 -0.003302414 -0.003744795 0.000923448 0.007246664 -0.001012072 0.000561021 0.008413499 -0.001061320 0.008429231 -0.001065977 0.000302256 -0.000571167 -0.008268579 -0.000024422 -0.008258337 0.001123448 0.000364276 0.008105576 -0.001272579 0.000466628 0.000583268 0.008200751 0.000107075 -0.008116531 0.000957306 -0.000951036 -0.000327866 -0.008130980 0.000294223 0.000262767 0.008224364 -0.000607771 0.008305848 -0.000835308 0.000766266 -0.000120627 -0.006499016 -0.005166024 0.006126425 0.000630442 0.004546111 0.004043262 0.002046159 0.002206289 -0.001374405 -0.006643613 0.006784352 0.001773657 0.003687527 0.001126402 -0.006118828 0.001597018 0.000617937 -0.008135064 0.000975670 0.000213457 -0.000286105 -0.008262882 0.001016323 0.000806047 0.008248735 0.000931943 0.008279159 -0.000438275 -0.001276639 -0.000329313 -0.007539632 -0.001052150 -0.007611887 0.000706235 -0.007446195 0.001507184 0.001599007 0.135753005 0.013544781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.60020211802 -1124.60021330156 -0.000011183544 -1124.60021248994 0.000000811620 -1124.60021339988 -0.000000909941 -1124.60021342065 -0.000000020763 -1124.60021342173 -0.000000001089 -1124.60021342180 -0.000000000070 -1124.60021342 7 1.119066181163e+03 -5.726110972285e+03 1.933714170520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267488 IEndB= 267488 NGot= 402653184 MDV= 402484419 LenX= 402484419 LenY= 402402182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.408357 -18.691262 -9.910393 -9.910216 -9.907744 -9.895472 -9.890615 -9.890262 -9.890132 -9.885537 -9.884426 -9.884158 -9.882922 -9.882477 -9.881886 -9.881727 -9.881530 -9.881439 -9.881312 -9.876136 -6.384161 -4.600567 -4.599384 -4.599373 -0.830573 -0.732726 -0.725199 -0.714826 -0.706837 -0.693340 -0.690373 -0.672101 -0.646599 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0.240343 0.248863 0.250482 0.251121 0.258390 0.263720 0.268059 0.275938 0.279267 0.282199 0.287881 0.291535 0.293226 0.300684 0.303571 0.306599 0.309928 0.311240 0.312309 0.320201 0.323019 0.330461 0.337101 0.345542 0.349659 0.350883 0.364428 0.369025 0.373558 0.377597 0.386192 0.392019 0.393143 0.407418 0.411412 0.418614 0.423937 0.440319 0.444812 0.466715 0.469156 0.475276 0.479912 0.493584 0.499334 0.501100 0.509770 0.516448 0.524318 0.528285 0.539310 0.547889 0.553035 0.558652 0.562472 0.579296 0.609369 0.627158 0.645879 0.694979 0.723633 0.745051 0.772920 0.791099 0.795866 0.838406 0.843434 0.858163 0.867522 0.880859 0.898558 0.910922 0.914803 0.917038 0.936556 0.951291 0.956391 0.962923 0.967491 0.977893 0.981157 0.996859 0.999064 1.002646 1.005861 1.025519 1.027871 1.035306 1.041090 1.056955 1.082893 1.086811 1.087518 1.095349 1.098535 1.101473 1.106019 1.114170 1.122064 1.123601 1.140263 1.145039 1.159501 1.164033 1.173996 1.177318 1.178274 1.179480 1.186118 1.192547 1.197077 1.200214 1.222918 1.245942 1.270149 1.283110 1.288880 1.329991 1.358395 1.392051 1.453003 1.516246 1.567897 1.583454 4.821222 4.858246 4.869868 6.411778 22.485041 22.523226 22.533248 22.542368 22.558064 22.580868 22.600781 22.619321 22.633423 22.641971 22.646646 22.655516 22.669002 22.680481 22.688624 22.694521 22.697259 22.697938 41.547424 166.806145 106.131768 29.120678 15.956540 15.956559 15.955714 15.958050 15.957721 15.958103 15.957754 15.958095 15.958090 15.958934 15.958173 15.958066 15.958366 15.958012 15.958574 15.957870 15.957906 15.957733 15.599830 14.662608 14.667524 14.667672 2.599037 1.344186 1.343416 1.414273 1.420755 1.353009 1.364535 1.377050 1.410068 1.451614 1.484798 1.444134 1.343679 1.453088 1.404814 1.214202 1.168844 1.259585 1.253995 1.733397 0.823333 0.822837 0.908093 0.915119 0.949949 0.936540 0.967877 1.070830 0.971009 1.013147 1.125047 1.075667 1.003381 1.197857 1.138014 1.214604 1.159692 1.092315 1.235597 1.205522 1.108605 1.094793 1.172628 1.159944 1.165303 1.333080 1.239461 1.324642 1.166245 1.246708 1.959262 1.190353 1.133882 1.184465 1.037131 1.487023 1.026868 1.004450 1.585391 2.076133 2.081475 2.258641 1.587188 1.641550 1.847849 1.169298 0.969134 1.054813 0.963245 1.007874 1.030761 0.953592 1.052883 1.086733 1.118672 1.059507 1.121023 1.117719 1.143725 1.053897 1.143556 0.916888 1.183511 0.989212 1.142534 1.091137 1.076462 1.356229 1.197366 0.986272 1.123409 1.009674 1.196087 0.991196 0.993099 1.257799 1.149280 1.054827 1.295265 1.083438 1.128691 1.128946 1.119993 1.193793 1.310781 1.136396 1.299512 1.290527 1.391166 1.351948 1.381311 1.416217 1.399508 1.440588 1.545711 1.597176 1.323970 1.272521 1.371411 1.400707 1.409884 1.441958 1.462488 1.263351 1.686223 1.647932 1.658675 1.309716 1.478753 1.093412 1.072246 1.079252 1.024786 1.411561 1.821783 1.449651 1.529634 1.743563 1.471370 1.630887 1.631162 1.617464 1.584079 1.594254 1.813731 1.639416 1.583801 1.981642 2.279123 2.279198 2.471648 2.058897 1.909733 2.238912 2.192063 1.941373 1.894613 2.138190 2.522854 1.975007 2.795890 2.838831 2.545717 1.513106 2.137871 1.721258 1.898489 1.171410 1.143746 2.216471 2.441574 1.831587 2.287836 2.298185 2.157006 2.249782 2.177784 2.688299 2.689514 3.103388 2.536944 2.997144 2.372881 3.080246 2.864140 2.918493 3.055520 2.844072 3.130679 3.091913 3.134782 3.090044 2.430877 3.063979 3.057938 2.784200 2.756767 3.073289 2.935721 3.006543 3.033718 2.902327 2.627576 2.601819 2.605126 2.581229 2.590765 2.583616 2.575188 2.686608 2.628149 2.623231 2.657663 2.665467 2.612950 2.637031 2.579740 2.579974 2.581209 2.583875 2.568395 2.587885 2.581317 2.595884 2.605793 2.652717 2.637035 2.825986 2.676549 2.674383 2.662223 2.730072 2.879681 2.773453 2.815957 2.903308 4.222186 3.471703 11.545500 11.483857 11.485938 25.547150 57.417058 57.417769 57.410965 57.407331 57.417567 57.415893 57.412443 57.406231 57.392169 57.395026 57.380509 57.394587 57.387025 57.380800 57.374649 57.373177 57.373217 57.372418 105.848809 431.565455 1.119066181163D+03 PT8757.400S 2017-07-12T17:27:10.000+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 1 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74216 1.22741 0.95267 1.02734 0.99815 0.32604 1.83290 1.83315 1.83454 0.16424 0.16421 0.16405 0.61521 0.61697 0.61190 0.32093 0.30953 0.03156 1.13246 0.85926 0.94063 1.02607 1.19981 1.20006 1.01440 0.49965 0.50117 0.33948 1.17413 0.81414 0.70404 0.76640 0.90175 0.92581 0.91948 0.11757 0.23508 0.25025 1.17423 0.81418 0.72153 0.61161 0.85149 0.89994 0.92992 0.02191 0.14646 0.17839 1.17427 0.81418 0.72514 0.60572 0.86410 0.89857 0.90941 0.03853 0.16759 0.17139 1.17426 0.81420 0.72524 0.60502 0.86508 0.89825 0.91164 0.04907 0.16267 0.19348 1.17427 0.81419 0.72491 0.60384 0.86668 0.89842 0.90808 0.04830 0.17005 0.18708 1.17427 0.81418 0.72451 0.60434 0.86670 0.89759 0.90851 0.04725 0.17089 0.18962 1.17408 0.81422 0.70939 0.72693 0.93680 0.90518 0.92496 0.21083 0.10538 0.19310 1.17408 0.81422 0.70974 0.72150 0.90904 0.92515 0.93258 0.13482 0.15780 0.21158 1.17427 0.81419 0.72496 0.60334 0.86687 0.89979 0.90623 0.04810 0.17215 0.18671 1.17427 0.81419 0.72527 0.60283 0.86715 0.89921 0.90739 0.04953 0.17104 0.18917 1.17427 0.81419 0.72495 0.60317 0.86776 0.89826 0.90662 0.04813 0.17305 0.18720 1.17427 0.81419 0.72498 0.60320 0.86792 0.89949 0.90507 0.04778 0.17293 0.18476 1.17427 0.81420 0.72557 0.60177 0.86803 0.90040 0.90503 0.04803 0.17057 0.18277 1.17418 0.81435 0.72275 0.68025 0.93045 0.86262 0.93915 0.21615 0.11950 0.21750 1.17418 0.81436 0.72215 0.68329 0.87471 0.91384 0.94496 0.13039 0.19721 0.23112 1.17428 0.81421 0.72642 0.59591 0.86731 0.89877 0.90524 0.03707 0.16498 0.17356 1.17426 0.81425 0.72600 0.58837 0.86359 0.90280 0.90785 0.04788 0.16764 0.17845 1.17422 0.81433 0.72675 0.66932 0.89372 0.91281 0.91613 0.16809 0.20877 0.21675 0.51136 0.21749 0.51201 0.25666 0.51452 0.23995 0.52114 0.27507 0.51932 0.29373 0.51880 0.27814 0.51869 0.27257 0.51909 0.28382 0.51948 0.28471 0.51936 0.27975 0.51940 0.28229 0.51958 0.28396 0.51063 0.21843 0.51105 0.25708 0.50935 0.21639 0.51110 0.25857 0.51957 0.28156 0.51939 0.28236 0.51935 0.27813 0.51939 0.27984 0.51964 0.27900 0.51952 0.28280 0.51941 0.28337 0.51948 0.28099 0.51927 0.28264 0.51922 0.28380 0.50977 0.22818 0.51698 0.26325 0.51422 0.26205 0.51077 0.23198 0.51721 0.26345 0.51408 0.25897 0.51906 0.28796 0.51901 0.28929 0.51964 0.28117 0.51963 0.28129 0.51567 0.27297 0.51569 0.27308 0.51604 0.26687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.227039 -0.712992 -0.808636 -0.349678 -0.368894 -0.398892 -0.395824 -0.397853 -0.700873 -0.690509 -0.396597 -0.400048 -0.397608 -0.394575 -0.390657 -0.676912 -0.686198 -0.357757 -0.371097 -0.700901 0.271143 0.231334 0.245527 0.203790 0.186950 0.203057 0.208739 0.197085 0.195810 0.200888 0.198312 0.196462 0.270932 0.231871 0.274254 0.230329 0.198870 0.198246 0.202518 0.200764 0.201365 0.197671 0.197217 0.199536 0.198085 0.196982 0.262055 0.219762 0.223727 0.257253 0.219340 0.226956 0.192982 0.191697 0.199185 0.199085 0.211365 0.211228 0.217087 0.00000 -9.89547 -9.89062 -9.89026 -9.89013 -9.88554 -9.88443 -9.88416 -9.88292 -9.88248 -9.88189 -9.88173 -9.88153 -9.88144 -9.88131 -9.87614 -6.38416 -4.60057 -4.59938 -4.59937 -0.83057 -0.73273 -0.72520 -0.71483 -0.70684 -0.69334 -0.69037 -0.67210 -0.64660 -0.61878 -0.59446 -0.57576 -0.55910 -0.54957 -0.52539 -0.51339 -0.50965 -0.50417 -0.50266 -0.47636 -0.43097 -0.42362 -0.41444 -0.41338 -0.40791 -0.39906 -0.39325 -0.38709 -0.37868 -0.37748 -0.37163 -0.36563 -0.35819 -0.35331 -0.34622 -0.33992 -0.33871 -0.33325 -0.33036 -0.32107 -0.31775 -0.31437 -0.31132 -0.30787 -0.29811 -0.29576 -0.29266 -0.28927 -0.28311 -0.28207 -0.27757 -0.27584 -0.27518 -0.27205 -0.27067 -0.27022 -0.26800 -0.26730 -0.24557 -0.18371 -0.18326 0.03117 0.05297 0.05405 0.05815 0.06995 0.08124 0.08732 0.08825 0.08892 0.09135 0.09426 0.10215 0.11074 0.11483 0.12189 0.12390 0.13518 0.13798 0.13905 0.14436 0.14835 0.15063 0.15311 0.15391 0.15656 0.15827 0.16103 0.16864 0.16915 0.17149 0.17510 0.17872 0.18146 0.18260 0.18431 0.18744 0.18843 0.19169 0.19316 0.19386 0.19740 0.19938 0.20040 0.20277 0.20386 0.20439 0.21192 0.21941 0.22024 0.22436 0.23411 0.23510 0.23947 0.24034 0.24886 0.25048 0.25112 0.25839 0.26372 0.26806 0.27594 0.27927 0.28220 0.28788 0.29154 0.29323 0.30068 0.30357 0.30660 0.30993 0.31124 0.31231 0.32020 0.32302 0.33046 0.33710 0.34554 0.34966 0.35088 0.36443 0.36902 0.37356 0.37760 0.38619 0.39202 0.39314 0.40742 0.41141 0.41861 0.42394 0.44032 0.44481 0.46672 0.46916 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74223 1.22731 0.95429 1.02660 0.99088 0.46757 1.83082 1.83083 1.83100 0.16525 0.16530 0.16442 0.57920 0.57843 0.58379 0.35183 0.35082 0.08698 1.13270 0.85913 0.95516 1.03732 1.19724 1.19258 0.92058 0.52604 0.52358 0.35962 1.17427 0.81417 0.70455 0.79052 0.86282 0.91208 0.90382 0.13306 0.23665 0.22886 1.17429 0.81423 0.72191 0.62131 0.83889 0.89455 0.92329 0.02066 0.14580 0.17462 1.17432 0.81420 0.72372 0.62072 0.85639 0.89402 0.89896 0.04345 0.16924 0.16706 1.17431 0.81421 0.72345 0.62104 0.85722 0.89364 0.90130 0.04986 0.16897 0.18336 1.17431 0.81421 0.72343 0.61933 0.85930 0.89418 0.89743 0.05024 0.17396 0.17879 1.17431 0.81421 0.72339 0.61968 0.85882 0.89409 0.89831 0.04977 0.17270 0.18143 1.17426 0.81427 0.70825 0.75303 0.89673 0.87888 0.90265 0.21159 0.13167 0.18222 1.17426 0.81427 0.70862 0.74838 0.90800 0.87255 0.89776 0.16840 0.17158 0.17983 1.17431 0.81421 0.72342 0.61905 0.85947 0.89439 0.89691 0.05014 0.17489 0.17922 1.17431 0.81421 0.72342 0.61919 0.85919 0.89443 0.89733 0.04976 0.17414 0.18019 1.17431 0.81421 0.72352 0.61866 0.85950 0.89456 0.89667 0.04991 0.17473 0.17851 1.17431 0.81421 0.72356 0.61858 0.85920 0.89460 0.89695 0.04895 0.17362 0.17824 1.17431 0.81422 0.72387 0.61766 0.85966 0.89458 0.89656 0.04722 0.17070 0.17387 1.17424 0.81440 0.72338 0.68340 0.92134 0.87163 0.91287 0.21503 0.14232 0.19024 1.17423 0.81440 0.72320 0.68585 0.88434 0.89562 0.92623 0.15659 0.18366 0.20586 1.17432 0.81423 0.72488 0.61178 0.85859 0.89411 0.89633 0.03956 0.16794 0.17174 1.17431 0.81428 0.72450 0.60689 0.85305 0.89668 0.89875 0.04945 0.16765 0.17112 1.17427 0.81436 0.72498 0.68410 0.88542 0.90572 0.90717 0.17188 0.21296 0.21592 0.50705 0.23534 0.50741 0.25588 0.50838 0.24461 0.51371 0.29101 0.51386 0.29888 0.51343 0.29303 0.51346 0.28484 0.51373 0.29438 0.51394 0.29496 0.51391 0.29120 0.51382 0.28976 0.51389 0.29318 0.50743 0.24344 0.50774 0.26101 0.50746 0.24175 0.50761 0.26203 0.51395 0.29386 0.51395 0.29189 0.51388 0.29146 0.51391 0.29314 0.51391 0.29290 0.51390 0.29401 0.51380 0.29466 0.51379 0.29376 0.51369 0.29753 0.51369 0.29691 0.50445 0.23081 0.51071 0.27621 0.50972 0.27151 0.50470 0.23163 0.51067 0.27827 0.50961 0.27181 0.51356 0.29902 0.51354 0.29856 0.51421 0.29132 0.51421 0.29103 0.51095 0.27926 0.51096 0.27947 0.51144 0.27382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.072454 -0.703977 -0.760803 -0.329544 -0.362103 -0.387358 -0.385157 -0.386699 -0.653533 -0.643657 -0.386006 -0.386175 -0.384592 -0.382218 -0.372654 -0.648849 -0.649989 -0.353478 -0.356675 -0.696781 0.257610 0.236708 0.247003 0.195277 0.187269 0.193540 0.201697 0.191893 0.191095 0.194888 0.196415 0.192931 0.249131 0.231245 0.250792 0.230357 0.192193 0.194154 0.194654 0.192951 0.193182 0.192081 0.191537 0.192449 0.188785 0.189402 0.264739 0.213082 0.218769 0.263672 0.211068 0.218578 0.187426 0.187895 0.194465 0.194755 0.209792 0.209570 0.214743 0.00000 -2.63947539e-02 2.03826357e-01 1.73224929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0671 0.5181 4.4029 4.4338 -136.0226 -134.3252 -144.8807 2.9667 29.3940 -3.3168 2.3869 4.0843 -6.4712 2.9667 29.3940 -3.3168 22.2900 1.3190 2.9068 -11.9922 30.4442 196.5709 -85.5461 4.1429 -4.2396 -6.7250 -36254.3260 -1041.5441 -515.4705 121.6488 1085.5831 22.0177 -9.8259 -17.7700 -7.0527 -6142.9830 -6541.6981 -274.1316 -135.7068 -45.2803 28.8378 0 -1124.6002134 9.884E-9 7.531E-6 1.7746332,3.0365664,-4.8111995,2.2056321,21.8537233,-2.4659553 C01 [X(C18H39O1P1)] -0.0263948 0.2038264 1.7322493 @ 0.000031218 -0.000020375 -0.000016139 -0.000001082 0.000008714 0.000015007 -0.000021753 0.000017435 0.000026591 0.000001711 -0.000008139 -0.000013168 -0.000001433 -0.000001147 0.000003136 -0.000000269 0.000004252 0.000002962 0.000001127 -0.000002756 0.000002535 -0.000000631 0.000000817 -0.000002826 -0.000012606 -0.000024538 0.000002443 -0.000007113 0.000012621 -0.000023943 0.000000820 -0.000003639 0.000002955 -0.000000309 0.000004315 0.000000081 0.000000576 -0.000003640 0.000002388 -0.000000468 0.000002838 0.000000595 0.000000281 -0.000003109 -0.000000270 0.000003572 0.000011513 -0.000000686 0.000012095 -0.000004895 -0.000009792 0.000000657 0.000002209 0.000000082 -0.000001673 0.000000059 0.000000951 -0.000000448 0.000003584 -0.000001109 0.000000007 -0.000004485 0.000011292 -0.000002006 -0.000016096 -0.000000154 0.000003158 0.000006103 0.000001193 -0.000000029 -0.000002936 -0.000003428 -0.000001652 -0.000004658 0.000004917 0.000000643 -0.000002278 0.000005688 -0.000002230 0.000006806 -0.000000432 0.000002563 -0.000002567 -0.000006833 0.000000252 -0.000007315 0.000003308 -0.000001045 -0.000000275 0.000008285 -0.000001280 0.000007804 -0.000000274 0.000001420 -0.000000457 -0.000006455 0.000001265 -0.000000920 0.000001875 -0.000000427 0.000002097 0.000003346 -0.000002038 -0.000001116 -0.000011226 0.000003255 -0.000004650 -0.000011634 0.000000267 -0.000007687 0.000001522 -0.000000015 0.000001671 0.000008708 0.000000838 0.000006943 -0.000001359 -0.000001298 0.000000141 -0.000006505 0.000000219 0.000002070 0.000008237 0.000000385 -0.000006834 0.000001421 -0.000002019 0.000000852 -0.000006826 0.000001272 0.000007212 -0.000001441 0.000000681 -0.000006390 0.000002149 0.000000372 0.000002045 0.000008375 0.000000746 0.000010805 0.000012623 -0.000001647 0.000002824 0.000013041 0.000002223 -0.000000140 0.000020717 -0.000002503 0.000008706 -0.000019107 0.000001678 -0.000001573 -0.000001575 -0.000006665 -0.000004316 -0.000025597 -0.000001444 0.000001061 -0.000007101 0.000000292 0.000007500 -0.000001520 0.000000222 -0.000006482 0.000002063 0.000001163 0.000001148 0.000008107 0.000000247 0.000008076 -0.000001195 -0.000000206 0.000000894 -0.000006887 -0.000000937 0.000000299 0.000000889 263.16576099999986 AuxInfo=1/0/N:20,16,17,19,9,10,18,15,14,13,12,11,8,7,6,5,4,3,2,1/E:(2,3)(5,6)/CRV:19.1,20.4/rA:59P4O1CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s1;s1;s8;s11;s12;s13;s14;s9;s10;s15;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138253 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C18H39OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.16576099999986 0 1 AuxInfo=1/0/N:20,16,17,19,9,10,18,15,14,13,12,11,8,7,6,5,4,3,2,1/E:(2,3)(5,6)/CRV:19.1,20.4/rA:59P4O1CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s1;s1;s8;s11;s12;s13;s14;s9;s10;s15;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21284.inp" -scrdir="/scratch/" chk=000138253-Freq.chk nprocshared=4 mem=3GB #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 000138253 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000012 0.033903 0.011511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133580e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.7303958111 286 648 286 85 85 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 59 59 59 1.00e+00 60 F C18H39OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.16576099999986 AuxInfo=1/0/N:20,16,17,19,9,10,18,15,14,13,12,11,8,7,6,5,4,3,2,1/E:(2,3)(5,6)/CRV:19.1,20.4/rA:59P4O1CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s1;s1;s8;s11;s12;s13;s14;s9;s10;s15;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1954849 0.0379159 0.0374054 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= 20503 NPrTT= 98439 LenC2= 13163 LenP2D= 39200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.08D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 247 247 247 247 247 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1123.81021179364 -1123.59186386929 0.218347924346 -1124.16269128998 -0.570827420694 -1122.60742256805 1.555268721934 -1124.53596006488 -1.928537496829 -1124.59865906516 -0.062699000285 -1124.60000493472 -0.001345869553 -1124.60034026570 -0.000335330979 -1124.60035215526 -0.000011889568 -1124.60035630192 -0.000004146655 -1124.60020214637 0.000154155549 -1124.60020271892 -0.000000572555 -1124.60020245573 0.000000263193 -1124.60020329131 -0.000000835584 -1124.60020330890 -0.000000017586 -1124.60020330908 -0.000000000183 -1124.60020330907 0.000000000011 -1124.60020331 17 1.119066214714e+03 -5.726110994850e+03 1.933714181016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267976 IEndB= 267976 NGot= 402653184 MDV= 402483931 LenX= 402483931 LenY= 402401694 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652304 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= 530000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.11D+02 3.71D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 4.25D+01 1.50D+00. 177 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.98D-02 5.78D-02. 175 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.59D-05 5.43D-04. 61 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 6.73D-10 3.46D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.77D-14 5.01D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.31D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 772 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.492 -0.909 201.709 -0.704 1.509 187.553 344.022 -0.576 335.584 -1.972 2.223 359.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5208S 2017-07-12T17:49:12.000+02:00 -76.40836 -18.69126 -9.91039 -9.91021 -9.90774 -9.89547 -9.89061 -9.89026 -9.89013 -9.88554 -9.88443 -9.88416 -9.88292 -9.88248 -9.88189 -9.88173 -9.88153 -9.88144 -9.88131 -9.87614 -6.38416 -4.60057 -4.59938 -4.59937 -0.83057 -0.73273 -0.72520 -0.71483 -0.70684 -0.69334 -0.69037 -0.67210 -0.64660 -0.61878 -0.59446 -0.57576 -0.55910 -0.54957 -0.52539 -0.51339 -0.50965 -0.50417 -0.50266 -0.47636 -0.43097 -0.42362 -0.41444 -0.41338 -0.40791 -0.39906 -0.39325 -0.38709 -0.37868 -0.37748 -0.37163 -0.36563 -0.35819 -0.35331 -0.34622 -0.33992 -0.33871 -0.33325 -0.33036 -0.32107 -0.31775 -0.31437 -0.31132 -0.30787 -0.29811 -0.29576 -0.29266 -0.28927 -0.28311 -0.28207 -0.27757 -0.27584 -0.27518 -0.27204 -0.27067 -0.27022 -0.26800 -0.26730 -0.24557 -0.18371 -0.18326 0.03117 0.05297 0.05406 0.05815 0.06995 0.08124 0.08732 0.08825 0.08892 0.09135 0.09426 0.10215 0.11074 0.11483 0.12189 0.12390 0.13518 0.13798 0.13905 0.14436 0.14835 0.15063 0.15311 0.15391 0.15656 0.15827 0.16103 0.16864 0.16915 0.17149 0.17510 0.17872 0.18146 0.18260 0.18431 0.18745 0.18843 0.19169 0.19316 0.19386 0.19740 0.19938 0.20040 0.20277 0.20386 0.20439 0.21192 0.21941 0.22024 0.22436 0.23411 0.23510 0.23947 0.24034 0.24886 0.25048 0.25112 0.25839 0.26372 0.26806 0.27594 0.27927 0.28220 0.28788 0.29154 0.29323 0.30068 0.30357 0.30660 0.30993 0.31124 0.31231 0.32020 0.32302 0.33046 0.33710 0.34554 0.34966 0.35088 0.36443 0.36903 0.37356 0.37760 0.38619 0.39202 0.39314 0.40742 0.41141 0.41861 0.42394 0.44032 0.44481 0.46672 0.46916 0.47528 0.47991 0.49358 0.49933 0.50110 0.50977 0.51645 0.52432 0.52828 0.53931 0.54789 0.55304 0.55865 0.56247 0.57930 0.60937 0.62716 0.64588 0.69499 0.72363 0.74505 0.77292 0.79110 0.79587 0.83841 0.84344 0.85816 0.86752 0.88086 0.89856 0.91092 0.91480 0.91704 0.93656 0.95129 0.95639 0.96292 0.96749 0.97789 0.98116 0.99686 0.99906 1.00265 1.00586 1.02552 1.02787 1.03531 1.04109 1.05695 1.08289 1.08681 1.08752 1.09535 1.09853 1.10147 1.10602 1.11417 1.12206 1.12360 1.14026 1.14504 1.15950 1.16403 1.17400 1.17732 1.17827 1.17948 1.18612 1.19255 1.19708 1.20021 1.22292 1.24594 1.27015 1.28311 1.28888 1.32999 1.35839 1.39205 1.45300 1.51625 1.56790 1.58346 4.82122 4.85825 4.86987 6.41178 22.48504 22.52323 22.53325 22.54237 22.55806 22.58087 22.60078 22.61932 22.63342 22.64197 22.64665 22.65552 22.66900 22.68048 22.68862 22.69452 22.69726 22.69794 41.54742 166.80615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.072510 -0.703987 -0.760811 -0.329549 -0.362099 -0.387351 -0.385158 -0.386693 -0.653523 -0.643667 -0.386006 -0.386170 -0.384590 -0.382213 -0.372651 -0.648872 -0.649995 -0.353475 -0.356671 -0.696780 0.257607 0.236704 0.247002 0.195278 0.187268 0.193538 0.201696 0.191891 0.191095 0.194888 0.196413 0.192929 0.249122 0.231238 0.250793 0.230358 0.192192 0.194153 0.194652 0.192949 0.193180 0.192079 0.191535 0.192447 0.188783 0.189401 0.264742 0.213084 0.218773 0.263674 0.211069 0.218580 0.187424 0.187894 0.194463 0.194754 0.209792 0.209570 0.214743 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 P O C C C C C C C C C C C C C C C C C C 1.072510 -0.703987 -0.266501 0.112731 0.018707 0.006235 0.000824 0.002649 -0.173162 -0.162516 0.000339 0.001431 0.000670 0.001769 0.005534 0.047727 0.043327 0.021843 0.032546 -0.062676 0.00000 -1.74541608e-02 -2.14695309e-01 -1.73105665e+00 2.93492327e+02 -9.09261654e-01 2.01709096e+02 -7.03917759e-01 1.50854615e+00 1.87553132e+02 -1.7096 -0.0022 0.0001 0.0018 3.1713 9.0313 15.9189 18.1676 27.0734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9602 16.3754 25.8805 37.6976 39.1773 43.9842 51.2388 53.4433 61.2548 76.8242 79.0486 86.6263 106.8969 109.2431 111.6874 130.4690 132.3248 137.5846 143.7528 151.0497 155.1950 159.6085 182.6749 189.1940 213.6834 234.0448 234.7063 250.3708 260.5420 277.4034 327.5429 343.2495 393.3803 409.9765 429.3682 453.0711 490.4430 500.6009 584.2407 641.4512 689.7553 721.8675 722.3540 723.6620 727.2569 736.4172 752.6663 760.5459 769.2263 783.8959 817.3475 859.7498 887.3188 905.0041 939.7323 953.9167 972.7895 978.9616 983.3351 989.5778 995.3023 1002.3275 1016.0951 1019.4175 1021.1626 1030.4102 1038.4284 1043.7993 1049.6348 1055.5278 1066.6763 1075.7647 1076.7738 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