Gaussian 09 GINC-KIMIK2069 CBGUSER 000136435 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1812999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15281.inp" -scrdir="/scratch/" chk=000136435.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 000136435 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 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 2 44 3 4 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 45 46 18 47 48 49 50 51 52 53 54 1.4294 0.9723 1.5365 1.5346 1.097 1.5333 1.0961 1.0977 1.5312 1.0986 1.0971 1.5333 1.0959 1.0964 1.5307 1.096 1.0966 1.5316 1.0977 1.0973 1.5319 1.0969 1.097 1.5299 1.097 1.0971 1.5305 1.0971 1.0972 1.5304 1.0968 1.0967 1.5302 1.0966 1.0967 1.5285 1.0967 1.0969 1.5286 1.0969 1.097 1.5202 1.0962 1.0963 1.5202 1.0962 1.0962 1.0947 1.0947 1.0945 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 49 49 50 16 16 16 52 52 53 1 2 2 2 2 2 2 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 44 3 4 19 4 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 107.6624 109.3757 108.658 106.3705 115.9138 107.5639 108.5436 114.6255 109.7206 108.149 109.3579 107.9122 106.7652 115.7079 108.3922 109.4489 108.3598 109.8492 104.4705 113.2491 109.4914 109.8272 108.3149 108.8115 106.9418 113.2322 109.3841 109.2822 108.375 109.4839 106.884 115.9776 108.3861 108.6942 108.3278 108.7466 106.2871 113.2575 109.1242 109.223 109.2839 108.9483 106.8006 113.4833 109.0637 108.6584 109.1821 109.4931 106.7391 113.3461 109.163 108.8473 109.1936 109.308 106.7725 111.2223 109.5597 109.4339 109.4779 109.8851 107.1729 111.214 109.5856 109.3754 109.834 109.557 107.1858 111.3243 109.6651 109.4789 109.6225 109.5146 107.1411 111.3218 109.6322 109.5381 109.6613 109.4616 107.1314 111.4968 109.8385 109.8827 109.2293 109.0699 107.2214 111.4871 109.8869 109.8413 109.0617 109.2397 107.2223 111.0131 110.9943 110.2648 108.3099 108.0703 108.0819 110.996 110.2599 111.0176 108.0825 108.3037 108.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 1 1 1 4 4 4 19 19 19 1 1 1 3 3 3 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 16 16 16 16 16 16 16 16 16 2 2 2 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -174.7812 57.7952 -58.887 -65.5419 170.9774 54.8756 57.6817 -65.7991 178.0991 179.3268 55.846 -60.2557 -174.6126 -52.7095 60.6613 61.7889 -176.308 -62.9372 -59.3328 62.5703 175.9411 176.3044 -62.7071 54.436 -60.0209 60.9676 178.1107 55.756 176.7445 -66.1125 -177.4952 -56.5177 60.1796 60.5844 -178.4381 -61.7408 -52.9761 68.0014 -175.3013 176.2715 54.2277 -60.8892 54.6208 -67.4229 177.4602 -61.2936 176.6627 61.5458 176.8293 -61.1998 55.2171 55.2834 177.2543 -66.3288 -60.9579 61.013 177.4299 -177.3197 -55.3703 60.6265 -55.245 66.7043 -177.2989 59.8686 -178.1821 -62.1853 178.9944 57.0512 -59.1441 57.1128 -64.8305 178.9743 -59.2394 178.8174 62.6221 -176.2675 -55.0977 62.1361 61.8491 -176.9811 -59.7474 -54.6787 66.491 -176.2752 177.0637 -61.3073 55.9232 -61.0102 60.6188 177.8493 55.4598 177.0888 -65.6807 -178.6731 59.8377 -57.4451 60.1093 -61.3799 -178.6627 -57.3401 -178.8292 63.8879 -178.4582 60.0277 -57.2587 60.0576 -61.4564 -178.7429 -57.4242 -178.9383 63.7753 178.622 -60.1532 57.5682 -59.8641 61.3607 179.0821 57.4148 178.6396 -63.6389 178.6455 57.6057 -60.121 -59.8574 179.1028 61.3761 57.4013 -63.6385 178.6348 -60.3362 60.1862 179.9262 178.085 -61.3927 58.3474 61.1906 -178.2871 -58.547 60.1825 179.9212 -60.3361 -178.2973 -58.5586 61.184 -61.4007 58.338 178.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 324 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 54 54 54 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= 16290 NPrTT= 79092 LenC2= 12213 LenP2D= 36444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.09D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00244 0.00322 0.00338 0.00349 0.00350 0.00357 0.00362 0.00365 0.00369 0.00379 0.00387 0.00402 0.00493 0.00498 0.00557 0.00594 0.03377 0.03439 0.03443 0.03450 0.03459 0.03462 0.03464 0.03468 0.03471 0.03478 0.03519 0.03551 0.03556 0.04010 0.04194 0.04731 0.04789 0.04800 0.04803 0.04807 0.04811 0.04814 0.04817 0.04819 0.04828 0.04830 0.04850 0.04877 0.04930 0.05199 0.05536 0.05543 0.05622 0.05672 0.07771 0.08300 0.08410 0.08431 0.08440 0.08443 0.08454 0.08460 0.08469 0.08469 0.08472 0.08481 0.08518 0.08574 0.08700 0.12172 0.12258 0.12270 0.12275 0.12286 0.12287 0.12296 0.12300 0.12302 0.12306 0.12330 0.12335 0.12376 0.12472 0.15845 0.15996 0.16000 0.16001 0.16008 0.16036 0.16245 0.17200 0.19947 0.20883 0.21684 0.21904 0.21907 0.21908 0.21910 0.21911 0.21912 0.21946 0.22017 0.22083 0.22338 0.23734 0.24055 0.28919 0.28967 0.29151 0.29193 0.29258 0.29299 0.29379 0.29397 0.29401 0.29511 0.29548 0.29580 0.29977 0.30124 0.30372 0.31873 0.33324 0.33900 0.33944 0.33960 0.33988 0.34000 0.34010 0.34012 0.34018 0.34022 0.34023 0.34027 0.34033 0.34039 0.34039 0.34046 0.34050 0.34060 0.34063 0.34069 0.34088 0.34100 0.34101 0.34103 0.34110 0.34142 0.34206 0.34247 0.34274 0.34278 0.34283 0.34298 0.34310 0.34373 0.35155 0.39207 0.53050 RFO step: Lambda=-8.15429729D-08. 1 2 3 0.00171745 0.00000103 0.00000000 0.00000046 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.80402 1.87249 2.91196 2.92021 2.10713 2.92009 2.09476 2.09349 2.92103 2.10200 2.09186 2.91981 2.09687 2.09142 2.92029 2.09507 2.09907 2.92084 2.09939 2.09779 2.91986 2.09802 2.09770 2.92030 2.09842 2.09763 2.92064 2.09816 2.09799 2.92101 2.09807 2.09837 2.92025 2.09813 2.09809 2.92131 2.09809 2.09834 2.92157 2.09817 2.09813 2.91838 2.09615 2.09622 2.91782 2.09623 2.09625 2.09118 2.09108 2.08955 2.09101 2.08937 2.09103 1.89641 1.84032 1.93029 1.90103 2.01275 1.88864 1.88807 2.00589 1.89779 1.86879 1.91986 1.90410 1.86147 1.98415 1.89220 1.90471 1.89628 1.92379 1.85823 1.96274 1.92097 1.89705 1.89955 1.91643 1.86458 1.97617 1.91091 1.91105 1.90259 1.90386 1.85534 1.97566 1.91183 1.90503 1.90665 1.90678 1.85392 1.97318 1.90877 1.90785 1.90767 1.90830 1.85430 1.97906 1.90742 1.90512 1.90669 1.90765 1.85373 1.97957 1.90737 1.90579 1.90672 1.90655 1.85362 1.97835 1.90671 1.90703 1.90676 1.90694 1.85393 1.97729 1.90811 1.90663 1.90674 1.90689 1.85413 1.97888 1.90761 1.90827 1.90561 1.90566 1.85363 1.97819 1.90864 1.90744 1.90582 1.90577 1.85386 1.97137 1.90497 1.90481 1.91208 1.91242 1.85449 1.97233 1.90421 1.90533 1.91196 1.91186 1.85442 1.93638 1.93609 1.94836 1.87726 1.88141 1.88152 1.93755 1.94698 1.93646 1.88112 1.87752 1.88140 3.11484 0.92795 -1.14481 -1.14889 2.97404 0.96896 0.98581 -1.17445 3.10365 3.10230 0.94204 -1.06304 -3.11269 -1.00198 1.01526 1.08472 -3.08776 -1.07052 -1.03208 1.07863 3.09587 3.01141 -1.15075 0.88571 -1.12327 0.99776 3.03423 0.91291 3.03394 -1.21278 3.01706 -1.13924 0.88845 0.90864 3.03552 -1.21998 -1.12132 1.00556 3.03325 3.12540 0.99297 -1.03013 0.99220 -1.14022 3.11987 -1.04315 3.10760 1.08451 3.12016 -1.03322 0.99020 0.98862 3.11844 -1.14133 -1.03039 1.09942 3.12284 3.13544 -1.01616 1.00430 -1.01243 1.11916 3.13962 1.00876 3.14034 -1.12238 -3.14074 1.01051 -1.01017 1.01202 -1.11992 -3.14060 -1.01104 3.14021 1.11953 -3.13988 -1.00920 1.01217 1.01131 -3.14120 -1.11983 -1.01015 1.12053 -3.14129 3.13610 -1.01613 1.00604 -1.01478 1.11616 3.13834 1.00596 3.13691 -1.12411 -3.14015 1.01282 -1.00939 1.01239 -1.11782 -3.14003 -1.00896 -3.13917 1.12180 -3.13710 1.01532 -1.00728 1.01437 -1.11639 -3.13899 -1.00718 -3.13794 1.12265 -3.13837 -1.00686 1.01299 -1.00704 1.12446 -3.13887 1.01260 -3.13908 -1.11922 3.13860 1.00716 -1.01246 -1.01225 3.13950 1.11987 1.00785 -1.12360 3.13996 -1.03961 1.04587 -3.13849 3.11607 -1.08164 1.01719 1.08794 -3.10976 -1.01093 1.05014 -3.13467 -1.03668 -3.10596 -1.00758 1.09041 -1.07832 1.02006 3.11805 -0.00011 0.00005 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 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0.00000 0.00003 0.00004 0.00004 0.00003 0.00001 0.00005 0.00002 0.00002 0.00005 0.00002 0.00001 0.00007 0.00002 0.00001 0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 0.00012 0.00002 0.00001 0.00010 0.00003 -0.00006 -0.00010 0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00020 -0.00010 0.00000 -0.00009 0.00000 -0.00003 -0.00013 0.00006 -0.00003 0.00009 0.00007 -0.00006 -0.00009 0.00004 0.00004 0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00007 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00006 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00002 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0.00006 -0.00013 0.00016 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00010 0.00001 -0.00005 -0.00003 -0.00003 0.00005 -0.00004 -0.00005 -0.00005 0.00004 0.00005 -0.00005 0.00006 -0.00007 0.00005 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00008 0.00001 0.00000 0.00002 0.00006 -0.00004 0.00001 -0.00002 -0.00002 0.00010 -0.00003 -0.00001 0.00004 -0.00003 -0.00008 0.00000 0.00006 -0.00004 0.00003 0.00002 -0.00009 0.00003 0.00004 0.00000 0.00002 0.00001 -0.00010 0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00010 0.00002 -0.00001 -0.00003 0.00005 0.00006 -0.00010 0.00000 -0.00003 0.00001 0.00004 0.00007 -0.00009 -0.00005 -0.00003 0.00005 -0.00003 0.00004 0.00003 -0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00004 -0.00203 -0.00191 -0.00204 -0.00023 -0.00041 -0.00025 -0.00032 -0.00051 -0.00034 -0.00025 -0.00044 -0.00028 -0.00040 -0.00042 -0.00016 -0.00017 -0.00019 0.00006 -0.00024 -0.00026 -0.00001 -0.00073 -0.00078 -0.00073 -0.00060 -0.00065 -0.00060 -0.00066 -0.00071 -0.00066 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0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00002 0.00002 -0.00003 0.00005 0.00004 -0.00007 -0.00003 -0.00002 0.00000 0.00004 0.00006 -0.00006 -0.00009 -0.00002 0.00000 0.00000 0.00006 0.00005 -0.00004 0.00000 -0.00003 0.00005 -0.00002 0.00005 -0.00221 -0.00215 -0.00223 -0.00072 -0.00092 -0.00069 -0.00077 -0.00096 -0.00074 -0.00085 -0.00104 -0.00082 0.00018 0.00010 0.00027 0.00035 0.00027 0.00044 0.00041 0.00033 0.00050 -0.00069 -0.00068 -0.00069 -0.00056 -0.00054 -0.00055 -0.00068 -0.00066 -0.00067 0.00175 0.00175 0.00180 0.00185 0.00185 0.00190 0.00178 0.00179 0.00183 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00007 -0.00006 -0.00003 -0.00028 -0.00019 -0.00019 -0.00038 -0.00029 -0.00029 -0.00029 -0.00020 -0.00020 0.00064 0.00055 0.00059 0.00065 0.00057 0.00060 0.00065 0.00057 0.00061 -0.00052 -0.00057 -0.00058 -0.00064 -0.00069 -0.00070 -0.00067 -0.00072 -0.00073 0.00063 0.00073 0.00068 0.00067 0.00078 0.00073 0.00073 0.00084 0.00079 -0.00062 -0.00058 -0.00062 -0.00054 -0.00050 -0.00054 -0.00056 -0.00052 -0.00056 0.00061 0.00054 0.00061 0.00052 0.00045 0.00053 0.00060 0.00053 0.00060 -0.00013 -0.00018 -0.00011 -0.00018 -0.00024 -0.00017 -0.00014 -0.00019 -0.00012 -0.00043 -0.00036 -0.00045 -0.00038 -0.00031 -0.00040 -0.00041 -0.00034 -0.00043 0.00006 0.00004 0.00012 0.00012 0.00010 0.00017 0.00006 0.00003 0.00011 -0.00002 -0.00009 -0.00003 -0.00007 -0.00014 -0.00009 -0.00003 -0.00011 -0.00005 -0.00032 -0.00029 -0.00024 -0.00034 -0.00030 -0.00026 -0.00035 -0.00032 -0.00027 2.80358 1.87256 2.91210 2.92034 2.10723 2.92014 2.09482 2.09351 2.92093 2.10207 2.09188 2.91980 2.09688 2.09145 2.92030 2.09507 2.09910 2.92085 2.09938 2.09780 2.91988 2.09804 2.09773 2.92031 2.09844 2.09764 2.92062 2.09818 2.09802 2.92106 2.09810 2.09842 2.92025 2.09817 2.09812 2.92127 2.09812 2.09838 2.92155 2.09821 2.09817 2.91841 2.09618 2.09626 2.91782 2.09627 2.09628 2.09120 2.09109 2.08956 2.09104 2.08938 2.09105 1.89643 1.84015 1.93035 1.90122 2.01276 1.88862 1.88801 2.00612 1.89773 1.86867 1.91992 1.90408 1.86135 1.98416 1.89213 1.90481 1.89625 1.92365 1.85836 1.96260 1.92100 1.89704 1.89962 1.91650 1.86456 1.97608 1.91105 1.91111 1.90256 1.90384 1.85528 1.97572 1.91184 1.90498 1.90661 1.90681 1.85392 1.97313 1.90886 1.90775 1.90771 1.90831 1.85430 1.97905 1.90743 1.90521 1.90662 1.90764 1.85371 1.97955 1.90743 1.90577 1.90674 1.90652 1.85361 1.97842 1.90671 1.90703 1.90681 1.90686 1.85388 1.97727 1.90816 1.90663 1.90675 1.90690 1.85408 1.97889 1.90762 1.90824 1.90565 1.90568 1.85358 1.97821 1.90866 1.90743 1.90584 1.90578 1.85379 1.97136 1.90499 1.90479 1.91214 1.91246 1.85442 1.97230 1.90419 1.90533 1.91200 1.91191 1.85436 1.93629 1.93608 1.94836 1.87726 1.88147 1.88158 1.93750 1.94698 1.93643 1.88117 1.87750 1.88145 3.11263 0.92580 -1.14703 -1.14961 2.97312 0.96827 0.98504 -1.17542 3.10292 3.10145 0.94099 -1.06386 -3.11251 -1.00188 1.01553 1.08506 -3.08749 -1.07008 -1.03168 1.07896 3.09637 3.01071 -1.15143 0.88503 -1.12383 0.99722 3.03367 0.91223 3.03328 -1.21345 3.01881 -1.13749 0.89024 0.91049 3.03737 -1.21808 -1.11954 1.00735 3.03508 3.12538 0.99297 -1.03010 0.99220 -1.14022 3.11989 -1.04322 3.10755 1.08448 3.11988 -1.03341 0.99001 0.98824 3.11815 -1.14162 -1.03068 1.09922 3.12264 3.13608 -1.01561 1.00489 -1.01178 1.11973 3.14022 1.00941 3.14091 -1.12178 -3.14126 1.00994 -1.01075 1.01138 -1.12061 -3.14130 -1.01170 3.13949 1.11880 -3.13925 -1.00847 1.01285 1.01198 -3.14042 -1.11910 -1.00942 1.12136 -3.14050 3.13549 -1.01671 1.00542 -1.01532 1.11566 3.13779 1.00540 3.13639 -1.12467 -3.13954 1.01336 -1.00877 1.01291 -1.11737 -3.13951 -1.00837 -3.13865 1.12240 -3.13723 1.01514 -1.00739 1.01419 -1.11663 -3.13916 -1.00732 -3.13814 1.12252 -3.13880 -1.00722 1.01254 -1.00742 1.12415 -3.13927 1.01219 -3.13942 -1.11965 3.13866 1.00720 -1.01235 -1.01213 3.13959 1.12004 1.00790 -1.12356 3.14007 -1.03963 1.04578 -3.13852 3.11600 -1.08178 1.01710 1.08791 -3.10987 -1.01098 1.04981 -3.13496 -1.03692 -3.10629 -1.00788 1.09016 -1.07867 1.01974 3.11778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000011 0.006156 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 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 2 44 3 4 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 45 46 18 47 48 49 50 51 52 53 54 1.4838 0.9909 1.5409 1.5453 1.115 1.5452 1.1085 1.1078 1.5457 1.1123 1.107 1.5451 1.1096 1.1067 1.5454 1.1087 1.1108 1.5456 1.1109 1.1101 1.5451 1.1102 1.1101 1.5454 1.1104 1.11 1.5455 1.1103 1.1102 1.5457 1.1103 1.1104 1.5453 1.1103 1.1103 1.5459 1.1103 1.1104 1.546 1.1103 1.1103 1.5443 1.1092 1.1093 1.544 1.1093 1.1093 1.1066 1.1066 1.1057 1.1065 1.1056 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 49 49 50 16 16 16 52 52 53 1 2 2 2 2 2 2 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 44 3 4 19 4 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 108.6565 105.4424 110.5976 108.9208 115.3223 108.211 108.1784 114.9293 108.7356 107.0736 110.0001 109.0969 106.6543 113.6834 108.4152 109.1318 108.6489 110.2249 106.4689 112.4569 110.0634 108.6928 108.8362 109.8033 106.8325 113.2263 109.4873 109.4954 109.0101 109.0831 106.3029 113.1972 109.5398 109.1503 109.2431 109.2505 106.2215 113.0551 109.3643 109.3115 109.3014 109.3374 106.2433 113.3915 109.2871 109.1553 109.2455 109.3 106.2107 113.4211 109.2841 109.1936 109.2469 109.2374 106.2046 113.3511 109.2462 109.2646 109.2494 109.2596 106.2224 113.2906 109.3267 109.242 109.2481 109.2567 106.2338 113.3818 109.2978 109.3358 109.1832 109.1861 106.2055 113.3421 109.357 109.2884 109.1953 109.1923 106.2184 112.9513 109.1467 109.1377 109.5544 109.5738 106.2547 113.006 109.1032 109.1672 109.5471 109.5413 106.2505 110.9463 110.9301 111.6329 107.559 107.7967 107.8033 111.0132 111.5539 110.9508 107.7802 107.5742 107.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 1 1 1 4 4 4 19 19 19 1 1 1 3 3 3 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 16 16 16 16 16 16 16 16 2 2 2 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 178.4672 53.1676 -65.5926 -65.8265 170.3997 55.5173 56.4825 -67.2913 177.8263 177.7485 53.9747 -60.9078 -178.3439 -57.4092 58.1704 62.1496 -176.9157 -61.3361 -59.134 61.8007 177.3803 172.5408 -65.9332 50.7477 -64.3585 57.1675 173.8483 52.306 173.832 -69.4872 172.865 -65.2739 50.9042 52.0614 173.9225 -69.8995 -64.247 57.6141 173.7922 179.072 56.8929 -59.0218 56.8491 -65.3301 178.7552 -59.7682 178.0526 62.1379 178.7717 -59.1989 56.7343 56.6439 178.6732 -65.3935 -59.0372 62.9921 178.9254 179.6475 -58.2214 57.5424 -58.0079 64.1232 179.887 57.7974 179.9285 -64.3077 -179.9512 57.8977 -57.8785 57.9843 -64.1668 -179.943 -57.9283 179.9206 64.1445 -179.9018 -57.8231 57.9929 57.944 -179.9773 -64.1613 -57.8773 64.2015 -179.9826 179.6855 -58.2202 57.6417 -58.1428 63.9515 179.8134 57.6372 179.7315 -64.4067 -179.9172 58.0306 -57.8336 58.0058 -64.0463 -179.9105 -57.8092 -179.8614 64.2744 -179.7427 58.1735 -57.7128 58.1192 -63.9646 -179.8509 -57.7071 -179.7909 64.3229 -179.8152 -57.6889 58.0401 -57.6993 64.427 -179.844 58.0178 -179.8558 -64.1268 179.8288 57.7062 -58.01 -57.9974 179.88 64.1638 57.7453 -64.3773 179.9065 -59.5653 59.9239 -179.822 178.5374 -61.9734 58.2807 62.3345 -178.1764 -57.9222 60.1684 -179.6034 -59.3974 -177.9581 -57.73 62.476 -61.783 58.4452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3121946 0.0961699 0.0755793 -9.87934 -9.87913 -9.87880 -9.87832 -9.87786 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-0.33510 -0.14032 -0.09054 -0.03163 0.00110 0.00325 0.21812 0.19373 -0.11422 0.00055 -0.33796 -0.30509 0.01346 0.05545 0.12306 -0.06640 -0.03713 -0.03171 0.00584 -0.03296 0.03092 0.03666 -0.04144 -0.03914 0.06647 -0.04770 -0.08471 -0.03458 -0.05805 -0.02599 -0.01605 -0.00364 -0.00849 0.01167 0.00027 0.00157 -0.00116 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 20 H 1S 2S 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 1 1.8757 0.1407 0.3500 1.9133 -118.7022 -118.1074 -118.6144 -8.1776 -2.1608 -0.4727 -0.2275 0.3672 -0.1397 -8.1776 -2.1608 -0.4727 0.8097 -52.3795 -1.4511 39.9157 -34.3911 1.4093 0.9570 -14.2038 -4.0781 -0.3789 -14897.8027 -4156.1862 -445.4385 23.0744 -66.9643 -176.8779 54.9259 -9.2354 9.9404 -3319.8909 -2563.7916 -768.1915 -1.4992 -78.4357 1.9029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480106 0.0862013 0.0709645 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= 228 228 228 228 228 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 16290 NPrTT= 79092 LenC2= 11963 LenP2D= 35775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 227 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -742.988089734638 -743.177395315409 -0.189305580771 -743.573669570341 -0.396274254932 -743.575130061377 -0.001460491036 -743.580898998825 -0.005768937448 -743.580922620135 -0.000023621310 -743.580926967777 -0.000004347642 -743.581035027328 -0.000108059551 -743.581037884611 -0.000002857283 -743.581037850177 0.000000034434 -743.581037915158 -0.000000064981 -743.581037916100 -0.000000000942 -743.581037916147 -0.000000000047 -743.581037916191 -0.000000000045 -743.581037916 14 7.404370898005e+02 -4.264987828552e+03 1.511786250888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212194 IEndB= 212194 NGot= 402653184 MDV= 402521387 LenX= 402521387 LenY= 402457442 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. 7.37953903e-01 5.53736628e-02 1.37706718e-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 8 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 -0.030643281 -0.008015625 -0.013243090 0.011476648 0.012113703 0.013586974 -0.004403585 -0.001785883 -0.008064609 0.001508147 0.005471076 0.000310501 -0.002876364 0.003603963 -0.003713477 -0.002760243 0.000202578 -0.001564337 0.001919060 -0.001074694 0.004770491 0.000460463 -0.000814562 0.002626727 0.004424697 -0.005925917 0.001537336 -0.001688434 -0.004124294 -0.004749929 0.003769807 -0.003009797 -0.008551121 -0.004799707 -0.000880206 0.008936811 -0.000961890 -0.000473608 0.011325080 0.001803480 -0.001938025 -0.011117189 0.000665675 0.000853473 -0.005702224 -0.000528645 0.001117495 0.005706114 -0.005291816 0.004294345 0.001522079 0.005177512 0.004280938 -0.001881398 0.008252705 -0.000945203 0.012752983 0.004911791 0.002804848 0.005243881 -0.002457914 -0.005908582 0.003770080 0.005749777 -0.007336093 -0.002579530 -0.005156790 0.004161617 -0.003819211 0.005578928 0.005420204 -0.004803411 -0.000337890 -0.004883527 -0.005588705 -0.004777190 0.004934662 0.004834895 0.003870663 -0.003481293 0.007034602 0.002664217 0.003872920 0.008069299 -0.005501236 -0.005316552 0.004088836 0.005227214 -0.004970184 -0.004789751 -0.003643578 0.003327172 -0.006596335 0.005037469 0.005467117 -0.004331538 -0.003646427 -0.002731280 -0.007085481 0.003378975 -0.003382197 0.006781515 -0.004531601 0.005331358 0.004070833 -0.004898382 -0.004766207 0.004301434 0.002634836 0.004147887 0.006294225 0.005235829 -0.004708376 -0.003866776 -0.002881296 0.003536091 -0.006683413 -0.003149864 -0.003838560 -0.006063581 0.004650308 0.004884514 -0.004325236 0.003386417 -0.003033834 0.006471111 -0.004928076 0.004828485 0.003701871 0.008261853 -0.010783221 -0.008365498 -0.003816728 -0.005435311 0.004689249 0.003997678 0.002402930 0.006630103 -0.004022549 0.001747737 -0.006779916 0.004054943 -0.005558752 -0.004208765 0.003888160 0.004882053 -0.003907241 -0.003545333 -0.002669436 -0.005936526 -0.006163250 0.005543667 0.001395467 0.003585085 -0.002090611 0.006128665 0.005932752 0.005579312 -0.001761332 -0.004093019 0.005071685 0.003498460 0.030643281 0.005730358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.592548597306 -743.592569665217 -0.000021067911 -743.592665356925 -0.000095691708 -743.592666806414 -0.000001449489 -743.592666792620 0.000000013794 -743.592667202601 -0.000000409982 -743.592667207364 -0.000000004762 -743.592667207425 -0.000000000062 -743.592667207397 0.000000000028 -743.592667207 9 7.393501876428e+02 -4.228612885422e+03 1.494289017471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212194 IEndB= 212194 NGot= 402653184 MDV= 402521387 LenX= 402521387 LenY= 402457442 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 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 -18.746942 -9.941141 -9.890765 -9.889272 -9.887867 -9.886241 -9.885957 -9.884788 -9.883965 -9.882477 -9.881531 -9.879346 -9.878954 -9.878417 -9.878319 -9.877851 -9.875709 -9.874760 -0.912720 -0.732452 -0.722867 -0.714853 -0.701787 -0.684731 -0.666626 -0.642757 -0.621363 -0.592576 -0.572031 -0.541985 -0.529634 -0.512365 -0.508771 -0.505167 -0.504482 -0.489779 -0.446771 -0.428045 -0.419046 -0.412914 -0.397703 -0.392220 -0.380106 -0.372648 -0.371286 -0.368184 -0.364583 -0.356153 -0.354248 -0.337841 -0.334816 -0.332037 -0.325289 -0.319716 -0.310272 -0.307608 -0.301203 -0.297676 -0.292384 -0.285963 -0.284395 -0.277787 -0.277062 -0.275127 -0.274154 -0.272810 -0.270751 -0.268825 -0.266282 -0.264269 -0.255661 -0.246450 -0.206364 0.050630 0.077614 0.083948 0.090216 0.091264 0.095219 0.099929 0.100836 0.103395 0.114849 0.118418 0.120984 0.132440 0.136084 0.140690 0.146097 0.146601 0.151159 0.153100 0.156353 0.157136 0.161314 0.166674 0.169416 0.171867 0.174470 0.176507 0.179803 0.183130 0.183838 0.186015 0.188936 0.192968 0.197488 0.199602 0.202074 0.204086 0.205695 0.209512 0.213085 0.219871 0.222556 0.226321 0.233330 0.236377 0.240134 0.242640 0.247071 0.247972 0.253781 0.258393 0.269365 0.275136 0.278835 0.280383 0.284339 0.291384 0.307077 0.309151 0.310667 0.314517 0.317064 0.319676 0.325156 0.326893 0.329003 0.335493 0.338288 0.352164 0.354954 0.370598 0.375350 0.378217 0.382005 0.386838 0.393997 0.405035 0.414533 0.421234 0.431172 0.443219 0.448926 0.455565 0.457214 0.462818 0.486652 0.495009 0.497469 0.501688 0.506919 0.510732 0.511880 0.524118 0.531093 0.543782 0.553976 0.559442 0.564090 0.574347 0.596767 0.616096 0.674423 0.684895 0.757689 0.770027 0.810618 0.816335 0.844177 0.850704 0.873623 0.885682 0.897068 0.917293 0.930996 0.946163 0.963993 0.974363 0.978716 0.981684 0.982101 0.990634 0.992496 1.007946 1.010312 1.018595 1.025468 1.039488 1.049000 1.056774 1.068251 1.081782 1.086053 1.089203 1.100666 1.107205 1.123179 1.127137 1.137054 1.149683 1.151186 1.165203 1.172390 1.176587 1.177020 1.182604 1.188477 1.198810 1.205536 1.214900 1.248918 1.266833 1.286252 1.295238 1.339849 1.351997 1.375661 1.443029 1.459038 1.540901 1.554145 1.730626 22.472029 22.502241 22.539152 22.566212 22.581400 22.604809 22.614964 22.637338 22.644626 22.660384 22.668112 22.677735 22.687375 22.688454 22.693411 22.700589 22.707138 41.525785 29.118619 15.960708 15.958102 15.956834 15.958037 15.958940 15.958134 15.958186 15.958245 15.958938 15.956874 15.958478 15.958120 15.958601 15.957486 15.957728 15.957842 15.957745 2.516310 1.345919 1.328899 1.356436 1.347965 1.393072 1.380577 1.434935 1.414150 1.477091 1.427657 1.495093 1.364158 1.207390 1.252773 1.290857 1.173531 1.419303 1.301693 0.848422 0.829151 0.889042 0.906355 0.980934 1.074758 1.069270 1.063664 1.058704 1.047532 1.158974 1.124889 1.113125 1.095889 1.079908 1.358470 1.258367 1.231291 1.144610 1.134093 1.314716 1.206508 1.181981 1.166588 1.221082 1.195031 1.305591 1.086463 1.416327 1.011046 1.203839 1.071668 1.039429 1.621915 1.645515 2.184518 1.431957 1.045717 1.052161 0.993617 0.945241 0.935712 1.149189 1.037202 1.034283 1.193314 1.257295 1.088148 1.055393 1.071062 1.112366 1.370152 1.189150 0.992337 0.964681 1.132109 1.209331 1.160857 1.067976 1.274921 1.135022 1.072081 1.168732 0.894315 0.913242 1.221768 1.123498 1.191263 1.365460 1.092257 1.325100 1.131378 1.223942 1.100829 1.176771 1.325401 1.316656 1.364128 1.308725 1.367047 1.358802 1.461402 1.479114 1.577685 1.623610 1.473708 1.357558 1.423165 1.540019 1.506423 1.295461 1.317176 1.822496 1.324012 1.272979 1.128730 1.045034 1.261241 1.250925 1.482568 1.351159 1.432966 1.644301 1.735503 1.512060 1.520254 1.695841 1.522392 1.636793 1.543567 1.570182 1.637873 2.299158 2.080797 1.651865 2.335005 2.328539 1.865178 1.950344 2.135627 2.103185 2.289850 2.428614 2.468061 2.086735 1.853301 2.450579 2.433941 2.627695 2.027404 1.730991 1.691629 1.479977 1.781549 1.701485 2.043712 1.748073 2.174044 1.924729 1.944914 2.281166 2.445423 2.410350 3.081580 3.094363 2.748400 3.050557 2.927487 2.974238 3.118762 3.082448 3.095143 3.039761 2.785014 2.846603 2.990912 2.589485 3.020208 3.069950 3.056215 3.071276 3.000094 2.649314 2.869331 2.522248 2.649462 2.749872 2.600239 2.591301 2.597587 2.697949 2.595629 2.577543 2.702449 2.573675 2.574820 2.557792 2.568341 2.578113 2.608520 2.561201 2.558059 2.594603 2.583769 2.669173 2.722563 2.685926 2.773010 2.813365 2.816493 2.781618 2.818590 2.854155 2.829679 2.908561 2.842237 4.720067 57.417989 57.417267 57.418390 57.416355 57.415150 57.411644 57.408786 57.401624 57.398262 57.386300 57.385750 57.379783 57.381546 57.377180 57.372797 57.376556 57.371640 105.849128 7.393501876428D+02 PT2941.300S 2017-07-10T19:00:44.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|20 H 1S|2S|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 1.13228 0.85952 0.94044 0.91064 1.14574 1.12615 1.19571 0.39127 0.34054 0.39633 1.17441 0.81404 0.74075 0.56319 0.87451 0.84306 0.84113 0.11039 0.12128 0.00659 1.17425 0.81416 0.72585 0.61774 0.88949 0.90032 0.89129 0.11591 0.11586 0.17160 1.17426 0.81413 0.72519 0.62228 0.89057 0.89828 0.89058 0.11393 0.13634 0.18951 1.17424 0.81421 0.72340 0.60900 0.88713 0.89848 0.89422 0.12858 0.13426 0.14300 1.17425 0.81420 0.72414 0.60622 0.89311 0.89676 0.88802 0.12854 0.14344 0.14628 1.17427 0.81418 0.72401 0.60905 0.89120 0.89436 0.88678 0.11683 0.12021 0.15037 1.17426 0.81419 0.72465 0.60619 0.89277 0.89465 0.88596 0.12320 0.12797 0.14532 1.17427 0.81419 0.72497 0.60321 0.89349 0.89258 0.88732 0.12662 0.12957 0.14975 1.17427 0.81419 0.72499 0.60333 0.89208 0.89504 0.88565 0.12510 0.13099 0.14834 1.17427 0.81420 0.72577 0.60052 0.89181 0.89706 0.88487 0.12419 0.13226 0.14074 1.17427 0.81420 0.72553 0.60154 0.89352 0.89425 0.88619 0.12881 0.12992 0.14283 1.17427 0.81421 0.72652 0.59575 0.89254 0.89588 0.88379 0.11432 0.12687 0.13895 1.17427 0.81421 0.72647 0.59580 0.89490 0.89255 0.88477 0.12258 0.11683 0.14021 1.17426 0.81425 0.72616 0.58801 0.89333 0.89378 0.88791 0.13088 0.12557 0.13724 1.17426 0.81425 0.72612 0.58821 0.89506 0.89091 0.88909 0.13602 0.11585 0.14139 1.17422 0.81433 0.72675 0.66849 0.91285 0.90559 0.90396 0.21070 0.19609 0.19104 1.17422 0.81433 0.72672 0.66876 0.91405 0.90194 0.90660 0.21286 0.18744 0.19652 0.52749 0.28137 0.51833 0.27762 0.51617 0.27051 0.51957 0.30012 0.51722 0.24749 0.52116 0.28387 0.51639 0.24966 0.52022 0.26701 0.51941 0.27681 0.51969 0.29673 0.51931 0.28316 0.51943 0.28315 0.51908 0.27981 0.51938 0.28591 0.51913 0.28208 0.51947 0.28084 0.51927 0.28324 0.51911 0.28323 0.51931 0.28365 0.51931 0.27987 0.51919 0.28339 0.51905 0.28352 0.51909 0.28791 0.51908 0.28454 0.51896 0.28703 0.50056 0.16546 0.51966 0.27859 0.51970 0.27966 0.51963 0.27915 0.51963 0.27866 0.51578 0.27288 0.51576 0.27225 0.51644 0.26685 0.51574 0.27256 0.51635 0.26620 0.51574 0.27256 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 O 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 -0.438633 -0.089346 -0.416480 -0.455078 -0.406515 -0.414951 -0.381248 -0.389156 -0.395973 -0.393973 -0.385689 -0.391056 -0.363123 -0.362592 -0.371377 -0.371159 -0.704037 -0.703435 0.191131 0.204050 0.213314 0.180301 0.235285 0.194974 0.233950 0.212771 0.203788 0.183579 0.197530 0.197424 0.201114 0.194712 0.198784 0.199690 0.197487 0.197661 0.197045 0.200819 0.197422 0.197422 0.192999 0.196377 0.194009 0.333980 0.201752 0.200637 0.201227 0.201710 0.211342 0.211985 0.216707 0.211700 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0.24013 0.24264 0.24707 0.24797 0.25378 0.25839 0.26936 0.27514 0.27884 0.28038 0.28434 0.29138 0.30708 0.30915 0.31067 0.31452 0.31706 0.31968 0.32516 0.32689 0.32900 0.33549 0.33829 0.35216 0.35495 0.37060 0.37535 0.37822 0.38200 0.38684 0.39400 0.40504 0.41453 0.42123 0.43117 0.44322 0.44893 0.45557 0.45721 0.46282 0.48665 0.49501 0.49747 0.50169 0.50692 0.51073 0.51188 0.52412 0.53109 0.54378 0.55398 0.55944 0.56409 0.57435 0.59677 0.61610 0.67442 0.68490 0.75769 0.77003 0.81062 0.81634 0.84418 0.85070 0.87362 0.88568 0.89707 0.91729 0.93100 0.94616 0.96399 0.97436 0.97872 0.98168 0.98210 0.99063 0.99250 1.00795 1.01031 1.01859 1.02547 1.03949 1.04900 1.05677 1.06825 1.08178 1.08605 1.08920 1.10067 1.10720 1.12318 1.12714 1.13705 1.14968 1.15119 1.16520 1.17239 1.17659 1.17702 1.18260 1.18848 1.19881 1.20554 1.21490 1.24892 1.26683 1.28625 1.29524 1.33985 1.35200 1.37566 1.44303 1.45904 1.54090 1.55415 1.73063 22.47203 22.50224 22.53915 22.56621 22.58140 22.60481 22.61496 22.63734 22.64463 22.66038 22.66811 22.67774 22.68737 22.68845 22.69341 22.70059 22.70714 41.52578 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 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 -18.74694 -9.94114 -9.89076 -9.88927 -9.88787 -9.88624 -9.88596 -9.88479 -9.88396 -9.88248 -9.88153 -9.87935 -9.87895 -9.87842 -9.87832 -9.87785 -9.87571 -9.87476 -0.91272 -0.73245 -0.72287 -0.71485 -0.70179 -0.68473 -0.66663 -0.64276 -0.62136 -0.59258 -0.57203 -0.54199 -0.52963 -0.51236 -0.50877 -0.50517 -0.50448 -0.48978 -0.44677 -0.42804 -0.41905 -0.41291 -0.39770 -0.39222 -0.38011 -0.37265 -0.37129 -0.36818 -0.36458 -0.35615 -0.35425 -0.33784 -0.33482 -0.33204 -0.32529 -0.31972 -0.31027 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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 H 1S|2S|20 H 1S|2S|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 1.13237 0.85945 0.94466 0.92733 1.12283 1.13823 1.16925 0.40509 0.36995 0.39087 1.17450 0.81402 0.74043 0.58138 0.86119 0.82388 0.83476 0.09350 0.12042 0.03152 1.17428 0.81417 0.72500 0.62709 0.88415 0.89511 0.88522 0.10887 0.12005 0.17198 1.17430 0.81417 0.72351 0.63496 0.88872 0.88794 0.88387 0.11676 0.13732 0.17798 1.17428 0.81423 0.72251 0.62160 0.87654 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1.17426 0.81436 0.72498 0.68415 0.90344 0.89596 0.89916 0.20663 0.19453 0.19878 0.51831 0.29609 0.51421 0.28564 0.51185 0.27452 0.51336 0.30889 0.51317 0.25581 0.51571 0.29427 0.51136 0.25574 0.51482 0.27312 0.51344 0.29268 0.51399 0.30035 0.51371 0.29282 0.51384 0.29463 0.51365 0.28822 0.51385 0.29741 0.51369 0.29157 0.51379 0.29412 0.51368 0.29340 0.51365 0.29625 0.51378 0.29850 0.51367 0.29651 0.51366 0.29598 0.51356 0.29815 0.51361 0.29973 0.51357 0.29839 0.51353 0.29851 0.49183 0.17921 0.51421 0.29068 0.51427 0.29151 0.51419 0.29083 0.51419 0.29093 0.51099 0.27983 0.51096 0.27914 0.51147 0.27408 0.51095 0.27932 0.51140 0.27329 0.51094 0.27929 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 O 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 -0.460030 -0.075611 -0.405928 -0.439527 -0.394465 -0.398702 -0.378051 -0.383593 -0.383683 -0.381559 -0.372215 -0.373298 -0.353150 -0.353233 -0.356847 -0.356631 -0.696969 -0.696251 0.185600 0.200154 0.213629 0.177743 0.231017 0.190020 0.232896 0.212058 0.193889 0.185658 0.193476 0.191524 0.198126 0.188734 0.194748 0.192089 0.192927 0.190098 0.187728 0.189824 0.190359 0.188290 0.186657 0.188047 0.187954 0.328953 0.195109 0.194221 0.194985 0.194884 0.209187 0.209896 0.214454 0.209727 0.215306 0.209775 0.00000 7.75173551e-01 9.23285213e-02 3.49201344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9703 0.2347 0.0888 1.9862 -119.9334 -118.8230 -118.0487 -7.5764 -1.6177 0.7828 -0.9984 0.1121 0.8863 -7.5764 -1.6177 0.7828 4.6990 -45.1840 -3.1236 36.8461 -28.8735 1.2417 0.8734 -18.7231 -10.1414 -0.4990 -16707.6906 -3735.9458 -454.4902 -4.7853 -58.1220 -176.4071 77.9801 -9.1129 12.3591 -3502.2755 -2862.3398 -680.3858 -4.9663 -61.1229 -7.3713 0 -743.5926672 3.254E-9 2.206E-5 -0.742284,0.083317,0.658967,-5.6329052,-1.2027541,0.5820164 C01 [X(C17H36O1)] 0.7751736 0.0923285 0.0349201 @ -0.000010087 0.000088744 0.000100151 -0.000011853 -0.000101795 -0.000059459 -0.000051803 0.000006288 -0.000041281 0.000033869 0.000019167 -0.000058718 -0.000019539 0.000026105 -0.000016619 -0.000049830 -0.000008345 -0.000025371 0.000003800 -0.000005669 0.000022389 0.000016458 0.000000138 -0.000004259 0.000002605 -0.000018074 0.000017289 0.000012237 -0.000001613 -0.000017020 0.000004922 -0.000001343 -0.000049541 -0.000013991 0.000010105 0.000046538 -0.000026448 0.000005843 0.000058795 0.000012775 -0.000007198 -0.000052346 0.000008286 -0.000003408 -0.000033228 0.000000372 0.000013091 0.000045475 -0.000019461 0.000006082 0.000019881 0.000005847 0.000006228 -0.000014293 0.000015319 -0.000006220 0.000012674 0.000010420 -0.000005451 0.000015255 0.000001410 -0.000006299 0.000000588 0.000008835 -0.000010829 0.000006755 0.000006845 0.000020148 0.000004927 0.000003006 -0.000001502 -0.000001816 0.000010122 -0.000003678 -0.000011023 0.000012454 0.000000448 0.000007698 0.000014326 -0.000002051 0.000004886 -0.000002569 -0.000001762 -0.000006052 0.000005449 -0.000010988 -0.000005603 0.000002867 0.000005718 -0.000016412 -0.000011859 0.000006466 -0.000008288 0.000000245 0.000006088 0.000000725 -0.000002582 0.000005637 -0.000004124 0.000002363 -0.000000479 0.000005988 -0.000004219 0.000007452 0.000003697 -0.000002395 -0.000013196 0.000016462 0.000000987 0.000005931 0.000027964 0.000010301 -0.000000804 -0.000021550 -0.000004957 0.000004411 -0.000017657 -0.000001950 -0.000002442 -0.000012140 0.000007797 0.000002128 -0.000008470 0.000000271 0.000000678 0.000022763 -0.000009335 0.000008747 0.000015048 0.000042596 -0.000007452 -0.000047493 -0.000003068 -0.000010088 0.000023721 0.000005252 -0.000009050 0.000031407 -0.000008461 0.000005480 -0.000014262 0.000000090 -0.000001148 -0.000019935 0.000009113 -0.000003726 0.000011652 0.000003311 -0.000004982 0.000004927 -0.000000215 -0.000008884 0.000017471 -0.000006063 -0.000004604 0.000011390 -0.000003740 -0.000000282 0.000000997 -0.000010125 0.000002238 0.000009450 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000136435 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H36O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16279.inp" -scrdir="/scratch/" chk=000136435-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 000136435 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000027 0.056078 0.018330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.806974e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.3810283781 252 576 252 73 73 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 54 54 54 1.00e+00 60 F C17H36O 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 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480107 0.0862013 0.0709645 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= 16290 NPrTT= 79092 LenC2= 11963 LenP2D= 35775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 227 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -743.038315522271 -743.208251153303 -0.169935631032 -743.582283771491 -0.374032618188 -743.585287877289 -0.003004105798 -743.592528134903 -0.007240257613 -743.592554356946 -0.000026222043 -743.592559742130 -0.000005385185 -743.592655487788 -0.000095745658 -743.592655779262 -0.000000291473 -743.592655774618 0.000000004643 -743.592655808360 -0.000000033741 -743.592655809415 -0.000000001055 -743.592655809512 -0.000000000098 -743.592655809495 0.000000000018 -743.592655809 14 7.393502425624e+02 -4.228612994533e+03 1.494289067783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429019. IVT= 212626 IEndB= 212626 NGot= 939524096 MDV= 431192090 LenX= 431192090 LenY= 431128145 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516232032. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.52D+02 2.18D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.91D+01 6.34D-01. 162 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.07D-02 1.24D-02. 158 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.74D-06 2.34D-04. 54 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.85D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 701 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.307 -0.071 189.756 0.276 -2.060 161.812 285.015 0.666 280.945 -0.706 -4.745 275.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481S 2017-07-10T19:15:37.000+02:00 -18.74694 -9.94114 -9.89076 -9.88927 -9.88787 -9.88624 -9.88596 -9.88479 -9.88396 -9.88248 -9.88153 -9.87935 -9.87895 -9.87842 -9.87832 -9.87785 -9.87571 -9.87476 -0.91272 -0.73245 -0.72287 -0.71485 -0.70179 -0.68473 -0.66663 -0.64276 -0.62136 -0.59258 -0.57203 -0.54198 -0.52963 -0.51236 -0.50877 -0.50517 -0.50448 -0.48978 -0.44677 -0.42804 -0.41905 -0.41291 -0.39770 -0.39222 -0.38011 -0.37265 -0.37128 -0.36818 -0.36458 -0.35615 -0.35425 -0.33784 -0.33482 -0.33204 -0.32529 -0.31972 -0.31027 -0.30761 -0.30120 -0.29768 -0.29238 -0.28596 -0.28439 -0.27779 -0.27706 -0.27513 -0.27415 -0.27281 -0.27075 -0.26882 -0.26628 -0.26427 -0.25566 -0.24645 -0.20636 0.05063 0.07761 0.08395 0.09022 0.09127 0.09522 0.09993 0.10084 0.10340 0.11485 0.11842 0.12099 0.13244 0.13608 0.14069 0.14610 0.14660 0.15116 0.15310 0.15635 0.15714 0.16131 0.16668 0.16942 0.17187 0.17447 0.17651 0.17980 0.18313 0.18384 0.18601 0.18894 0.19297 0.19749 0.19960 0.20207 0.20409 0.20570 0.20951 0.21309 0.21987 0.22256 0.22632 0.23333 0.23638 0.24013 0.24264 0.24707 0.24797 0.25378 0.25839 0.26936 0.27514 0.27884 0.28038 0.28434 0.29139 0.30708 0.30915 0.31067 0.31452 0.31706 0.31968 0.32516 0.32689 0.32901 0.33549 0.33829 0.35217 0.35495 0.37060 0.37535 0.37822 0.38201 0.38684 0.39400 0.40503 0.41453 0.42123 0.43117 0.44322 0.44893 0.45557 0.45721 0.46282 0.48665 0.49501 0.49747 0.50169 0.50692 0.51073 0.51188 0.52412 0.53109 0.54378 0.55398 0.55944 0.56409 0.57435 0.59677 0.61610 0.67442 0.68490 0.75769 0.77003 0.81062 0.81634 0.84418 0.85070 0.87363 0.88568 0.89707 0.91729 0.93100 0.94616 0.96399 0.97436 0.97872 0.98169 0.98210 0.99063 0.99250 1.00795 1.01031 1.01860 1.02547 1.03949 1.04900 1.05677 1.06825 1.08178 1.08605 1.08920 1.10067 1.10721 1.12318 1.12714 1.13705 1.14968 1.15119 1.16520 1.17239 1.17659 1.17702 1.18260 1.18848 1.19881 1.20553 1.21490 1.24892 1.26683 1.28625 1.29524 1.33985 1.35200 1.37566 1.44303 1.45904 1.54090 1.55414 1.73063 22.47203 22.50224 22.53915 22.56621 22.58140 22.60481 22.61496 22.63734 22.64463 22.66038 22.66811 22.67774 22.68738 22.68846 22.69341 22.70059 22.70714 41.52578 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 O 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 -0.460033 -0.075612 -0.405963 -0.439527 -0.394423 -0.398694 -0.378056 -0.383592 -0.383684 -0.381549 -0.372215 -0.373290 -0.353150 -0.353222 -0.356849 -0.356638 -0.696974 -0.696237 0.185608 0.200165 0.213628 0.177743 0.231010 0.190012 0.232891 0.212057 0.193887 0.185659 0.193476 0.191522 0.198123 0.188734 0.194748 0.192084 0.192924 0.190098 0.187729 0.189821 0.190355 0.188291 0.186657 0.188041 0.187952 0.328954 0.195110 0.194222 0.194985 0.194885 0.209188 0.209897 0.214456 0.209723 0.215303 0.209770 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 O C C C C C C C C C C C C C C C C C -0.131079 0.109996 0.007830 -0.030774 0.028480 0.007250 0.001079 0.006053 -0.000202 0.003459 0.005612 0.006886 0.021798 0.022771 0.032482 0.033231 -0.063433 -0.061441 0.00000 -7.75660176e-01 -8.88447602e-02 3.29065135e-02 2.20306803e+02 -7.14419903e-02 1.89755878e+02 2.75759055e-01 -2.05985823e+00 1.61812097e+02 -11.3607 -1.7094 -0.0011 0.0009 0.0013 9.4230 16.5212 26.7145 36.7695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7041 26.6210 36.6531 38.2399 40.9183 49.5339 59.0294 78.4456 87.7461 91.3071 98.4180 125.1525 132.0455 136.2255 137.4545 139.2020 152.0160 165.3354 184.1162 205.5311 221.3914 229.9094 239.2426 270.2253 302.3699 314.9675 342.3832 381.0919 417.5207 437.9319 456.5921 476.3541 499.8306 589.5477 719.4977 720.1478 725.1553 725.3932 741.1960 744.9210 779.1035 791.1628 827.1915 851.6269 867.4888 886.9186 887.6257 916.1998 934.9477 958.5554 982.2838 989.8101 1002.0146 1007.8338 1014.6690 1024.6006 1035.0726 1039.9166 1053.7783 1068.7913 1075.5119 1079.6519 1080.5717 1084.3519 1091.9747 1101.6125 1115.3842 1125.2632 1145.7907 1184.7307 1185.9433 1202.3980 1212.9088 1219.4163 1224.0314 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