Gaussian 09 GINC-KIMIK2023 CBGUSER 000103902 EM64L-G09RevD.01 29-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 304.2561999999998 0 1 AuxInfo=1/0/N:11,25,20,7,24,5,3,2,4,6,9,10,13,14,17,18,21,22,23,15,8,12,16,19,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:3.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3/rA:57OCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s12;s15;s16;s16;s1;s15;s17s19;s18s19;s1;s23;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5529.inp" -scrdir="/scratch/" chk=000103902.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103902 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 19 23 3 4 26 27 5 28 29 6 30 31 7 32 33 8 34 35 11 36 37 9 10 13 38 14 39 40 41 42 13 14 15 43 44 16 20 17 18 21 45 22 46 21 22 47 48 49 50 24 51 52 25 53 54 55 56 57 1.3611 1.4269 1.5301 1.5319 1.0965 1.0966 1.5296 1.0967 1.0968 1.5329 1.0975 1.0977 1.5284 1.0968 1.0968 1.508 1.0978 1.098 1.5204 1.0961 1.0963 1.3949 1.3949 1.3949 1.0868 1.3947 1.0868 1.0944 1.0947 1.0947 1.3949 1.3948 1.4544 1.0875 1.0875 1.5021 1.3614 1.3949 1.3949 1.3949 1.0872 1.3949 1.0873 1.3948 1.3949 1.0861 1.0863 1.086 1.0866 1.521 1.0963 1.0979 1.5182 1.0966 1.0967 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 3 3 3 4 4 26 2 2 2 5 5 28 2 2 2 6 6 30 3 3 3 7 7 32 4 4 4 8 8 34 5 5 5 11 11 36 6 6 9 8 8 13 8 8 14 7 7 7 40 40 41 13 13 14 9 9 12 10 10 12 12 12 16 15 15 17 16 16 21 16 16 22 1 1 21 15 15 47 17 17 19 18 18 19 1 1 1 24 24 51 23 23 23 25 25 53 24 24 24 55 55 56 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 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 4 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 11 36 37 36 37 37 9 10 10 13 38 38 14 39 39 40 41 42 41 42 42 14 15 15 12 43 43 12 44 44 16 20 20 17 18 18 21 45 45 22 46 46 21 22 22 47 48 48 19 49 49 19 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 117.0694 111.2348 109.7322 109.6493 109.5614 109.3556 107.2192 111.3097 109.6289 109.5175 109.656 109.4777 107.1581 113.025 109.4674 109.0823 109.23 109.417 106.4036 111.3324 109.6664 109.4839 109.4772 109.6613 107.1248 113.8496 109.5681 109.5479 109.2342 108.9313 105.3614 111.4942 109.8695 109.8631 109.2145 109.0809 107.2161 119.9849 120.0094 120.0057 119.9948 120.6587 119.3462 119.9915 120.6715 119.3369 110.2625 110.9924 111.0059 108.0841 108.0746 108.3152 119.995 119.9911 120.0139 119.9997 118.7908 121.208 120.0134 118.9388 121.0477 124.6484 119.3188 116.0328 119.9983 120.0005 120.0012 119.9975 120.9203 119.08 120.0013 121.1488 118.8483 119.9996 119.9938 120.0066 122.1138 121.5761 116.3099 119.9991 117.6328 122.3451 119.9942 119.682 120.3236 108.8602 109.0111 111.515 110.1273 107.8669 109.4485 111.8389 109.5924 109.628 109.8708 109.8068 105.9315 110.9964 111.0394 110.2692 108.312 108.0685 108.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 4 4 4 26 26 26 27 27 27 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 34 34 35 35 5 5 5 36 36 36 37 37 37 6 6 10 10 6 6 9 9 8 8 38 38 8 8 39 39 14 14 15 15 13 13 15 15 13 13 14 14 12 12 20 20 12 12 16 16 15 15 18 18 15 15 17 17 16 16 45 45 16 16 46 46 1 1 22 22 1 1 21 21 1 1 1 51 51 51 52 52 52 23 23 23 53 53 53 54 54 54 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 23 23 23 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 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 22 24 51 52 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 11 36 37 11 36 37 11 36 37 9 10 9 10 9 10 40 41 42 40 41 42 40 41 42 13 38 13 38 14 39 14 39 12 43 12 43 12 44 12 44 9 43 9 43 10 44 10 44 16 20 16 20 17 18 17 18 47 48 47 48 21 45 21 45 22 46 22 46 19 49 19 49 19 50 19 50 17 49 17 49 18 50 18 50 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 57 30.0022 -149.9938 150.8504 -88.9969 31.9584 178.6332 -59.8697 57.4352 -59.9681 61.529 178.8339 57.5488 179.046 -63.6492 -178.743 -56.7513 59.3029 59.7587 -178.2497 -62.1955 -57.4866 64.505 -179.4408 -178.6175 -57.3051 59.9617 59.9012 -178.7864 -61.5196 -57.3962 63.9162 -178.817 -176.8354 60.5213 -54.6007 61.0399 -61.6034 -176.7255 -55.0693 -177.7126 67.1653 -178.6388 60.1357 -57.5861 59.9385 -61.287 -179.0089 -57.3214 -178.5469 63.7313 -90.0047 89.9811 32.8215 -147.1927 147.4217 -32.5926 -179.9492 -60.2091 60.3138 -58.3431 61.397 -178.08 58.5429 178.283 -61.1941 179.9914 0.2123 0.0057 -179.7735 -179.9994 -0.0858 -0.0137 179.9 0.0049 -179.5538 179.7869 0.2282 0.0111 -179.8538 -179.9036 0.2315 -0.0074 179.5404 -179.9666 -0.4188 -0.0006 179.8614 179.9586 -0.1794 119.9608 -60.0776 -59.9984 119.9632 -60.003 119.9969 120.0342 -59.9658 179.3731 -0.517 -0.662 179.4479 -179.995 -0.54 0.0051 179.46 179.995 -0.4808 -0.0051 179.5191 0.0004 178.2978 -179.4646 -1.1671 -0.0004 179.8828 -179.5355 0.3477 179.9981 1.7836 -0.0059 -178.2205 -179.9981 0.1194 0.0059 -179.8765 -179.39 58.5148 -57.3512 61.15 -60.9453 -176.8113 -58.2382 179.6666 63.8006 -60.0543 60.4897 -179.7819 61.8812 -177.5748 -57.8464 178.0095 -61.4464 58.282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 16125 LenP2D= 48152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.68D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00232 0.00331 0.00346 0.00368 0.00379 0.00391 0.00437 0.00497 0.00532 0.00916 0.01289 0.01556 0.01796 0.01878 0.01956 0.02067 0.02125 0.02153 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02169 0.02183 0.02183 0.02195 0.02333 0.02582 0.02610 0.03446 0.03462 0.03467 0.03472 0.03496 0.03548 0.03731 0.04102 0.04795 0.04807 0.04820 0.04827 0.04879 0.04962 0.05453 0.05469 0.05542 0.05563 0.05618 0.05638 0.05769 0.08237 0.08373 0.08433 0.08451 0.08467 0.08468 0.09288 0.11203 0.12034 0.12236 0.12276 0.12280 0.12299 0.12317 0.12817 0.13576 0.15688 0.15926 0.15938 0.15995 0.15996 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16017 0.16019 0.16046 0.16071 0.16122 0.21543 0.21882 0.21904 0.21909 0.21914 0.21991 0.21999 0.22015 0.22103 0.22326 0.22708 0.22972 0.23758 0.24113 0.24305 0.24789 0.24831 0.25156 0.26587 0.28689 0.29103 0.29295 0.29437 0.29536 0.29845 0.30182 0.30403 0.30590 0.31070 0.31872 0.33894 0.33913 0.33922 0.33944 0.33959 0.34032 0.34035 0.34038 0.34045 0.34056 0.34062 0.34064 0.34088 0.34107 0.34118 0.34193 0.34273 0.34277 0.34278 0.34297 0.34306 0.34562 0.34637 0.35118 0.35123 0.35144 0.35184 0.35187 0.35221 0.35273 0.35303 0.35667 0.36244 0.39323 0.40343 0.42144 0.42371 0.43015 0.43841 0.45945 0.46253 0.46466 0.46492 0.46576 0.46984 0.47100 0.49655 0.52641 0.54472 RFO step: Lambda=-2.38069869D-09. 1 2 0.00048228 0.00000017 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 2.65017 2.78755 2.92060 2.91869 2.09852 2.09829 2.92052 2.09803 2.09784 2.93838 2.09542 2.09558 2.92131 2.09819 2.09821 2.87358 2.09364 2.09433 2.91796 2.09623 2.09626 2.68103 2.68233 2.66530 2.07382 2.66413 2.07389 2.08935 2.09105 2.09103 2.68663 2.68862 2.83104 2.07114 2.07063 2.82617 2.58833 2.68326 2.69413 2.66751 2.07000 2.65378 2.07041 2.67896 2.68004 2.06950 2.06924 2.06721 2.06806 2.89227 2.09859 2.09874 2.91850 2.08977 2.08978 2.09071 2.09065 2.08664 2.05791 1.97542 1.90770 1.90778 1.90626 1.90917 1.85354 1.97840 1.90631 1.90784 1.90653 1.90695 1.85367 1.97096 1.91583 1.91364 1.90350 1.90170 1.85451 1.97788 1.90910 1.90728 1.90551 1.90621 1.85374 1.96572 1.89621 1.89342 1.92160 1.91933 1.86451 1.97268 1.90513 1.90479 1.91140 1.91185 1.85421 2.11652 2.11102 2.05481 2.11524 2.08139 2.08653 2.11673 2.08122 2.08519 1.94682 1.93718 1.93686 1.88109 1.88152 1.87757 2.05438 2.11273 2.11573 2.11344 2.09218 2.07736 2.11170 2.09071 2.08055 2.07519 2.09970 2.10830 2.11852 2.11394 2.05040 2.12571 2.08071 2.07661 2.12082 2.08045 2.08160 2.17680 2.01748 2.08887 2.12382 2.12180 2.03756 2.08616 2.08246 2.11456 2.09428 2.11883 2.06999 1.86983 1.91307 1.91328 1.93621 1.93638 1.89498 1.94799 1.89887 1.89883 1.92520 1.92523 1.86554 1.94418 1.94416 1.93261 1.88186 1.87902 1.87920 -0.00359 -3.13603 3.13708 -1.04385 1.03450 -3.12389 -0.99376 1.02752 -0.99512 1.13500 -3.12690 1.02675 -3.12632 -1.10503 -3.14146 -1.01342 1.01757 1.01216 3.14020 -1.11199 -1.00969 1.11836 -3.13384 -3.14005 -1.00956 1.01307 1.01314 -3.13956 -1.11693 -1.00778 1.12272 -3.13784 -3.12138 1.02818 -0.99261 1.02684 -1.10678 -3.12757 -0.99052 -3.12413 1.13826 -3.13620 1.01535 -1.00423 1.01449 -1.11714 -3.13673 -1.00554 -3.13717 1.12643 -1.60239 1.49418 0.51685 -2.66977 2.56675 -0.61987 3.14041 -1.04479 1.04210 -1.01466 1.08332 -3.11297 1.01240 3.11039 -1.08590 3.09993 -0.03449 0.00197 -3.13245 -3.09777 0.05335 0.00034 -3.13173 0.00387 -3.11528 3.13826 0.01911 -0.00851 -3.12687 3.12353 0.00518 -0.01164 3.10769 3.10165 -0.06220 0.01392 3.13241 -3.09932 0.01917 2.49361 -0.64870 -0.67728 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-0.00001 0.00004 0.00000 0.00001 -0.00003 0.00007 0.00005 0.00004 0.00002 -0.00007 -0.00003 -0.00005 -0.00001 0.00034 0.00030 0.00031 0.00027 -0.00028 -0.00024 -0.00024 -0.00020 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00034 -0.00030 -0.00031 -0.00035 -0.00031 -0.00032 -0.00032 -0.00028 -0.00029 -0.00073 -0.00074 -0.00075 -0.00077 -0.00078 -0.00080 -0.00076 -0.00077 -0.00078 2.65018 2.78752 2.92059 2.91870 2.09853 2.09829 2.92052 2.09803 2.09785 2.93837 2.09542 2.09558 2.92131 2.09820 2.09821 2.87358 2.09364 2.09433 2.91796 2.09623 2.09626 2.68103 2.68234 2.66530 2.07382 2.66412 2.07389 2.08935 2.09105 2.09103 2.68663 2.68863 2.83103 2.07114 2.07063 2.82621 2.58832 2.68327 2.69411 2.66749 2.07000 2.65380 2.07041 2.67898 2.68002 2.06950 2.06924 2.06721 2.06806 2.89228 2.09860 2.09875 2.91851 2.08977 2.08978 2.09070 2.09066 2.08664 2.05791 1.97543 1.90770 1.90778 1.90626 1.90917 1.85353 1.97841 1.90631 1.90784 1.90653 1.90695 1.85366 1.97096 1.91582 1.91364 1.90351 1.90170 1.85451 1.97789 1.90910 1.90729 1.90551 1.90621 1.85373 1.96572 1.89622 1.89341 1.92160 1.91934 1.86451 1.97269 1.90513 1.90479 1.91140 1.91186 1.85420 2.11653 2.11102 2.05480 2.11524 2.08139 2.08654 2.11674 2.08122 2.08518 1.94682 1.93718 1.93685 1.88110 1.88152 1.87756 2.05438 2.11271 2.11574 2.11344 2.09218 2.07736 2.11170 2.09072 2.08054 2.07515 2.09977 2.10826 2.11852 2.11392 2.05043 2.12568 2.08070 2.07664 2.12082 2.08043 2.08162 2.17678 2.01748 2.08890 2.12378 2.12181 2.03759 2.08615 2.08250 2.11452 2.09426 2.11885 2.07000 1.86982 1.91309 1.91330 1.93621 1.93638 1.89496 1.94798 1.89885 1.89886 1.92519 1.92525 1.86555 1.94417 1.94415 1.93262 1.88186 1.87904 1.87919 -0.00351 -3.13596 3.13702 -1.04391 1.03443 -3.12408 -0.99395 1.02733 -0.99531 1.13482 -3.12710 1.02655 -3.12650 -1.10523 -3.14146 -1.01341 1.01757 1.01216 3.14021 -1.11200 -1.00968 1.11837 -3.13383 -3.14014 -1.00964 1.01298 1.01304 -3.13964 -1.11703 -1.00786 1.12264 -3.13793 -3.12137 1.02820 -0.99260 1.02686 -1.10676 -3.12755 -0.99050 -3.12411 1.13827 -3.13627 1.01527 -1.00430 1.01441 -1.11722 -3.13679 -1.00560 -3.13724 1.12638 -1.60302 1.49358 0.51623 -2.67036 2.56613 -0.62047 3.14028 -1.04492 1.04197 -1.01479 1.08320 -3.11310 1.01226 3.11025 -1.08605 3.09995 -0.03448 0.00195 -3.13247 -3.09780 0.05335 0.00034 -3.13169 0.00384 -3.11529 3.13824 0.01911 -0.00848 -3.12687 3.12354 0.00515 -0.01157 3.10775 3.10169 -0.06217 0.01385 3.13237 -3.09936 0.01916 2.49396 -0.64840 -0.67696 2.46387 -0.61885 2.55091 2.52351 -0.58991 3.06791 -0.07601 -0.07446 3.06480 -3.09639 0.02619 0.01802 3.14060 3.09921 -0.06962 -0.01528 3.09908 -0.00847 3.12800 -3.13109 0.00538 0.00305 3.13057 -3.11129 0.01623 -3.13651 0.01031 -0.00441 -3.14078 3.13999 0.01208 0.00705 -3.12086 -3.13980 1.01502 -1.01137 1.05590 -1.07246 -3.09885 -1.05197 3.10286 1.07647 -1.04904 1.05287 -3.13959 1.06405 -3.11722 -1.02649 3.12100 -1.06027 1.03045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002761 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.380982e-09 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 19 23 3 4 26 27 5 28 29 6 30 31 7 32 33 8 34 35 11 36 37 9 10 13 38 14 39 40 41 42 13 14 15 43 44 16 20 17 18 21 45 22 46 21 22 47 48 49 50 24 51 52 25 53 54 55 56 57 1.4024 1.4751 1.5455 1.5445 1.1105 1.1104 1.5455 1.1102 1.1101 1.5549 1.1089 1.1089 1.5459 1.1103 1.1103 1.5206 1.1079 1.1083 1.5441 1.1093 1.1093 1.4187 1.4194 1.4104 1.0974 1.4098 1.0975 1.1056 1.1065 1.1065 1.4217 1.4228 1.4981 1.096 1.0957 1.4955 1.3697 1.4199 1.4257 1.4116 1.0954 1.4043 1.0956 1.4176 1.4182 1.0951 1.095 1.0939 1.0944 1.5305 1.1105 1.1106 1.5444 1.1059 1.1059 1.1064 1.1063 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 3 3 3 4 4 26 2 2 2 5 5 28 2 2 2 6 6 30 3 3 3 7 7 32 4 4 4 8 8 34 5 5 5 11 11 36 6 6 9 8 8 13 8 8 14 7 7 7 40 40 41 13 13 14 9 9 12 10 10 12 12 12 16 15 15 17 16 16 21 16 16 22 1 1 21 15 15 47 17 17 19 18 18 19 1 1 1 24 24 51 23 23 23 25 25 53 24 24 24 55 55 56 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 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 4 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 11 36 37 36 37 37 9 10 10 13 38 38 14 39 39 40 41 42 41 42 42 14 15 15 12 43 43 12 44 44 16 20 20 17 18 18 21 45 45 22 46 46 21 22 22 47 48 48 19 49 49 19 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 117.9093 113.1834 109.303 109.3079 109.2208 109.3873 106.1998 113.3539 109.2233 109.3113 109.2363 109.2601 106.2073 112.9276 109.7689 109.6434 109.0628 108.9593 106.2558 113.3242 109.3835 109.2793 109.1778 109.2177 106.2116 112.6272 108.6448 108.4847 110.0998 109.9696 106.8288 113.0264 109.1557 109.1366 109.5154 109.5411 106.2382 121.2675 120.9526 117.7318 121.1942 119.2549 119.5496 121.28 119.2454 119.4724 111.5443 110.9923 110.9737 107.7788 107.8032 107.5766 117.7072 121.0503 121.2222 121.0911 119.8729 119.0238 120.9914 119.7888 119.2065 118.8994 120.3041 120.7965 121.3825 121.1196 117.4792 121.794 119.216 118.9812 121.5139 119.201 119.2669 124.7214 115.593 119.6836 121.6859 121.5701 116.7438 119.528 119.3159 121.1555 119.9932 121.4 118.602 107.1331 109.6111 109.6231 110.9366 110.9463 108.5746 111.6119 108.7973 108.7951 110.306 110.3078 106.8876 111.3934 111.392 110.7304 107.8226 107.6597 107.6704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 4 4 4 26 26 26 27 27 27 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 34 34 35 35 5 5 5 36 36 36 37 37 37 6 6 10 10 6 6 9 9 8 8 38 38 8 8 39 39 14 14 15 15 13 13 15 15 13 13 14 14 12 12 20 20 12 12 16 16 15 15 18 18 15 15 17 17 16 16 45 45 16 16 46 46 1 1 22 22 1 1 21 21 1 1 1 51 51 51 52 52 52 23 23 23 53 53 53 54 54 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 19 19 23 23 23 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 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 21 22 24 51 52 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 11 36 37 11 36 37 11 36 37 9 10 9 10 9 10 40 41 42 40 41 42 40 41 42 13 38 13 38 14 39 14 39 12 43 12 43 12 44 12 44 9 43 9 43 10 44 10 44 16 20 16 20 17 18 17 18 47 48 47 48 21 45 21 45 22 46 22 46 19 49 19 49 19 50 19 50 17 49 17 49 18 50 18 50 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 -0.2056 -179.6812 179.7413 -59.8083 59.2723 -178.9854 -56.9384 58.8728 -57.0165 65.0306 -179.1582 58.8283 -179.1247 -63.3135 -179.9927 -58.0647 58.3025 57.9924 179.9203 -63.7124 -57.8507 64.0772 -179.5555 -179.9117 -57.8434 58.0445 58.0484 -179.8833 -63.9953 -57.7414 64.3269 -179.7852 -178.8422 58.9106 -56.8725 58.8336 -63.4137 -179.1968 -56.7524 -178.9996 65.2172 -179.6912 58.1752 -57.5384 58.126 -64.0077 -179.7213 -57.613 -179.7467 64.5397 -91.8101 85.61 29.6132 -152.9668 147.0638 -35.5161 179.9323 -59.862 59.7082 -58.1358 62.0699 -178.3598 58.0064 178.2121 -62.2177 177.613 -1.9759 0.1127 -179.4763 -177.4894 3.0567 0.0193 -179.4347 0.2215 -178.4926 179.8093 1.0952 -0.4878 -179.1562 178.9649 0.2966 -0.667 178.0578 177.7115 -3.5636 0.7977 179.4737 -177.5779 1.0981 142.8736 -37.1678 -38.8051 141.1536 -35.4414 146.1703 144.6002 -33.7881 175.7765 -4.356 -4.2656 175.6019 -177.4126 1.4982 1.0323 179.943 177.5731 -3.9886 -0.876 177.5623 -0.4844 179.2239 -179.3976 0.3106 0.1757 179.369 -178.2616 0.9318 -179.7088 0.5885 -0.2531 -179.9558 179.9078 0.692 0.4038 -178.812 -179.8783 58.1737 -57.9293 60.5185 -61.4296 -177.5326 -60.2548 177.7971 61.6941 -60.064 60.3675 -179.842 61.01 -178.5584 -58.7679 178.8633 -60.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 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-0.13202 0.15593 0.02900 0.18210 -0.03058 -0.11187 0.01210 -0.09810 -0.20319 -0.14912 0.24773 0.03893 -0.00794 0.63273 -0.34677 0.04490 -0.09345 -0.10490 0.43899 -0.30066 -0.48569 -0.29638 0.33988 0.11022 -0.00795 -0.15933 0.41095 0.05408 -0.31884 0.03441 0.11727 0.03782 0.32215 0.17117 0.21247 -0.25475 -0.04533 -0.18342 0.26021 0.05168 0.03577 0.28430 -0.06438 0.26799 0.30285 -0.12273 0.07889 0.19649 0.30426 -0.02291 -0.02867 0.40077 0.16751 -0.02255 -0.31936 -0.33816 0.12666 0.02262 -0.12961 0.32126 0.42687 0.15087 -0.31229 -0.00272 -0.26507 0.18034 0.52628 0.42052 -0.06799 0.06523 -0.56675 -0.13896 -0.11584 -0.01121 -0.33918 -0.06441 0.22443 0.00892 0.07060 -0.02718 -0.16134 -0.07736 0.02101 0.27967 -0.47270 0.01041 0.04030 0.18173 0.85819 0.01504 -0.17545 -0.00043 0.08851 0.66431 0.33731 0.53713 0.13901 -0.37199 0.12124 -0.45058 0.26167 -0.25627 -0.25100 0.02048 0.07313 -0.36857 -0.06122 -0.20226 0.04006 0.48063 -0.26755 0.56031 -2.00554 0.11106 0.13035 -0.01466 0.27853 -0.43551 -0.00225 -0.01693 0.05209 0.14071 -0.57766 -0.17803 -0.10329 1.19637 0.08272 -0.01327 0.33194 -0.01198 -0.08867 0.09913 -0.18420 -0.04369 0.01825 0.28722 0.26919 -0.04159 -0.06329 -0.04359 -0.04111 -0.00046 0.03464 -0.03353 0.00983 -0.07561 -0.01744 0.00453 -0.00219 0.00709 -0.02988 -0.02989 -0.06383 -0.02683 -0.00298 0.00015 0.09526 0.00899 -0.00393 -0.00278 0.00072 -0.00215 -0.01405 0.00944 0.00044 -0.00066 -0.00139 -0.00978 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -1.3253 2.0274 -0.2405 2.4340 -153.6057 -146.2960 -146.4210 9.5606 1.3599 -0.2081 -4.8314 2.4782 2.3532 9.5606 1.3599 -0.2081 48.4445 -25.4019 4.0759 80.6614 6.1834 3.4473 25.8236 -19.0069 -9.6655 -20.1932 -23217.3173 -5430.5307 -623.7599 449.5137 105.1690 185.2170 56.7875 -10.7622 -6.5474 -4402.8651 -3742.7497 -1007.2769 -47.8384 16.2756 34.8120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:11,25,20,7,24,5,3,2,4,6,9,10,13,14,17,18,21,22,23,15,8,12,16,19,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:3.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3/rA:57OCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s12;s15;s16;s16;s1;s15;s17s19;s18s19;s1;s23;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2465258 0.0585764 0.0484150 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= 279 281 281 281 281 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 15867 LenP2D= 47479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.32D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1007.00993301031 -1007.20875018661 -0.198817176303 -1007.53898554124 -0.330235354633 -1007.53830347306 0.000682068177 -1007.54972861080 -0.011425137740 -1007.55030761589 -0.000579005090 -1007.55033090883 -0.000023292931 -1007.55034234837 -0.000011439548 -1007.55022431250 0.000118035869 -1007.55023184965 -0.000007537146 -1007.55023092750 0.000000922148 -1007.55023202182 -0.000001094323 -1007.55023204072 -0.000000018897 -1007.55023204178 -0.000000001058 -1007.55023204185 -0.000000000067 -1007.55023204186 -0.000000000014 -1007.55023204 16 1.003663073188e+03 -6.180190372998e+03 2.249102708440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. -5.21409396e-01 7.97629120e-01 -9.46343417e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028089756 -0.002134570 0.020686435 0.008546240 0.003463719 -0.004369160 -0.006002240 -0.008242384 0.004209934 -0.001344853 -0.001881599 0.001994804 0.006883408 0.007515066 -0.004526551 -0.000321318 -0.004907283 0.002703205 -0.004073755 -0.003101190 0.002882693 -0.023638032 0.001894125 0.002091343 0.001294100 -0.002916782 -0.007287676 0.005445897 0.002414768 0.007366084 -0.003733287 0.005586047 -0.001797713 0.007105351 0.008216801 -0.002986881 -0.007346242 -0.004648100 -0.011907195 -0.001983016 0.009301720 0.012192009 0.035316140 -0.017187063 -0.006001388 -0.030781595 -0.014488604 0.002986247 -0.002969966 0.008056463 -0.004055470 0.009744926 -0.001384119 0.006164164 -0.008721113 -0.004351428 -0.006020336 -0.001837681 -0.003668672 -0.000960092 -0.013502526 -0.000045985 -0.014022997 0.011042045 -0.005690096 0.009936845 0.003097639 0.021387236 -0.002031448 0.007274640 -0.004769737 0.002396978 -0.000142619 0.004430863 -0.000796980 -0.002080330 -0.001387571 0.007713867 -0.005089376 -0.005719216 -0.003028099 0.004325755 0.005708869 0.003099252 0.002064228 0.001261932 -0.007431936 0.001822572 0.000995522 -0.006953171 0.004655017 0.004597597 0.003137530 -0.004407677 -0.005752172 -0.003057531 -0.002317096 -0.000945829 0.007574946 -0.004610597 -0.003168010 -0.004844449 -0.002562353 0.001372307 0.006867523 0.003200366 0.000560619 -0.007344509 0.005790209 0.004960706 0.002579944 -0.005852503 -0.001313956 -0.003610742 -0.004172769 0.001574897 0.005381747 -0.005028498 0.006491517 -0.001660165 -0.004997099 -0.004779494 -0.002656539 -0.002466318 -0.000526191 0.006946930 0.005765478 -0.001753699 -0.003384021 0.006171528 0.000655097 0.002111437 -0.005168283 -0.001350077 -0.002571500 -0.002249336 -0.004701705 0.002322052 0.006532141 -0.000092346 -0.001586591 -0.004929885 -0.005554575 0.000604949 0.002664336 0.005513800 -0.002138313 0.005121343 0.002570413 0.002910016 -0.001171302 0.003673245 -0.009258375 -0.008518193 -0.001832371 -0.000778734 0.006160479 -0.002057040 -0.001893883 -0.002155420 -0.002943120 0.005752453 0.000398961 0.002956468 -0.007131400 -0.007104302 0.002811427 0.001022007 0.002767021 0.005323762 0.002458447 0.035316140 0.007294556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.57873937342 -1007.57878963040 -0.000050256975 -1007.57878962366 0.000000006734 -1007.57878970430 -0.000000080631 -1007.57878972291 -0.000000018616 -1007.57878972574 -0.000000002825 -1007.57878972589 -0.000000000158 -1007.57878972592 -0.000000000026 -1007.57878973 8 1.002083092217e+03 -6.125189814129e+03 2.222525596045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.787503 -9.961196 -9.952497 -9.912485 -9.908946 -9.908674 -9.907211 -9.903638 -9.903158 -9.902454 -9.900350 -9.899542 -9.899086 -9.898574 -9.898439 -9.898038 -9.894256 -9.892722 -9.889397 -9.886881 -9.886360 -9.885246 -9.884217 -9.883510 -9.877931 -0.963532 -0.783128 -0.771424 -0.734827 -0.724760 -0.715782 -0.700920 -0.677429 -0.675088 -0.668669 -0.654559 -0.637243 -0.617942 -0.600243 -0.561909 -0.551731 -0.546783 -0.536208 -0.530292 -0.519805 -0.512279 -0.508203 -0.490936 -0.477517 -0.447440 -0.435745 -0.428146 -0.422532 -0.414876 -0.408437 -0.396130 -0.393878 -0.387625 -0.382200 -0.378970 -0.374122 -0.372584 -0.369383 -0.365755 -0.359996 -0.359011 -0.349394 -0.341663 -0.333343 -0.327965 -0.326783 -0.323389 -0.317067 -0.311229 -0.309305 -0.303336 -0.298648 -0.296333 -0.291755 -0.290253 -0.285217 -0.278804 -0.277298 -0.275497 -0.274015 -0.271021 -0.263085 -0.241935 -0.225327 -0.219707 -0.202777 -0.177968 -0.058893 -0.039767 -0.029194 -0.027105 0.026149 0.051731 0.080768 0.084332 0.088163 0.092102 0.094302 0.095928 0.099209 0.112926 0.113621 0.115730 0.117236 0.120326 0.123034 0.137916 0.141849 0.148094 0.149854 0.152323 0.152641 0.154410 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15.958176 15.958275 15.954862 15.957732 2.527543 1.485240 1.505015 1.454785 1.396350 1.444101 1.419509 1.534492 1.561613 1.593455 1.592327 1.544233 1.588991 1.473444 1.465569 1.438055 1.494700 1.514951 1.412316 1.469537 1.191920 1.267594 1.253063 1.424953 1.291597 0.968334 0.987135 1.205236 1.203999 1.196597 1.206311 1.169421 1.185176 1.155100 1.058634 1.131375 1.224234 1.208833 1.190133 1.099289 1.072887 1.222405 1.297150 1.096973 1.248975 1.325618 1.133101 1.377479 1.187785 1.281835 1.368486 1.120781 1.225744 1.324997 1.310546 1.271343 1.415101 1.189670 1.080793 1.877424 1.009177 1.483952 1.345329 1.129387 1.146964 1.416143 1.484727 1.416864 1.329527 1.546219 1.428676 1.599677 1.922986 1.089742 0.987456 1.064417 0.976523 1.182843 1.371092 1.229282 1.369351 1.118252 1.109892 1.171917 1.320531 1.156328 1.223046 1.058658 0.837800 1.514859 1.228335 1.299062 1.288083 1.214760 1.323744 1.257534 1.180146 1.243920 1.181148 0.882275 1.409565 1.315523 1.113300 0.943744 1.215471 1.529488 1.236780 1.185293 1.153531 1.148432 1.059931 1.326951 1.027993 1.266083 1.543099 1.524933 1.202033 1.219966 1.235760 1.419348 1.610349 1.340510 1.296663 1.355166 1.219851 1.237712 1.578368 1.725340 1.248353 1.634053 1.329043 1.122676 1.266295 1.213259 1.469403 1.164199 1.477950 1.657759 1.749736 1.395666 1.474289 1.477369 1.535665 1.512471 1.544262 1.468690 1.621913 1.620918 1.866958 1.516231 1.754392 1.636211 1.810562 1.402009 1.717129 1.631315 1.701196 2.070536 1.892098 1.862235 2.218481 1.979179 1.719822 2.039703 2.021831 1.868517 2.197825 2.004096 2.111391 2.185040 1.805517 1.828183 2.170617 1.840466 1.890464 1.884257 2.234266 2.280222 2.426542 2.490920 1.895969 1.932626 1.679492 2.018959 2.131536 2.087798 2.259106 2.110869 2.054335 2.361263 2.999294 2.800582 2.697310 2.555222 1.966988 2.485525 2.227864 2.006177 1.761941 1.961775 2.041625 2.124673 2.230930 2.412973 2.700953 2.764346 3.081867 2.656228 2.894233 2.468732 2.938118 2.904824 2.911160 2.790295 3.044092 3.025547 3.000822 3.014921 3.071902 2.891355 2.697625 3.003979 2.978006 3.002918 3.068960 2.560167 2.839234 2.925906 3.002077 2.655603 2.886883 2.946594 2.674250 2.575822 2.605146 2.602779 2.895933 2.631562 2.757702 2.917770 2.897287 2.553099 2.588536 2.584976 2.662271 2.560149 2.577621 2.661050 2.639622 2.696817 2.601087 2.672116 2.794414 2.821654 2.767413 2.715155 2.727736 2.750650 2.812997 2.785990 2.913918 2.976774 2.871983 5.375948 57.408640 57.407289 57.408924 57.415100 57.409061 57.414773 57.408581 57.400875 57.407176 57.404336 57.406278 57.405484 57.384338 57.393529 57.396163 57.392595 57.384955 57.376464 57.379892 57.391934 57.398562 57.396803 57.381545 57.382090 105.841676 1.002083092217D+03 PT8796.700S 2017-07-29T06:01:11.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13219 0.85949 0.93566 0.88774 1.17493 0.99023 1.31769 0.36048 0.14064 0.44611 1.17426 0.81420 0.72520 0.60308 0.87476 0.88479 0.91436 0.08613 0.10590 0.19790 1.17427 0.81419 0.72535 0.60277 0.87836 0.88109 0.91444 0.08568 0.11416 0.19989 1.17428 0.81418 0.72739 0.60150 0.87857 0.87197 0.91801 0.10312 0.09395 0.21219 1.17427 0.81421 0.72651 0.59548 0.87600 0.88358 0.91311 0.08738 0.10403 0.19060 1.17422 0.81411 0.72220 0.68083 0.87763 0.88986 0.92845 0.11021 0.14179 0.24528 1.17426 0.81426 0.72617 0.58791 0.87538 0.88424 0.91543 0.06763 0.13080 0.19418 1.17437 0.81390 0.75750 0.37584 0.91414 0.78245 0.90347 -0.16477 0.13756 -0.21329 1.17434 0.81397 0.75006 0.54207 0.93419 0.79176 0.91188 0.13599 0.23070 0.14781 1.17435 0.81398 0.75126 0.53569 0.92899 0.79110 0.91698 0.07055 0.25126 0.18979 1.17422 0.81433 0.72674 0.66874 0.87992 0.92201 0.92060 0.14007 0.22794 0.22873 1.17428 0.81380 0.75408 0.43626 0.91834 0.81031 0.91203 -0.13256 0.16427 -0.17918 1.17435 0.81393 0.75094 0.54684 0.92878 0.78607 0.91781 0.07033 0.24289 0.20131 1.17435 0.81391 0.75089 0.54951 0.93545 0.78265 0.91453 0.12666 0.21959 0.15619 1.17435 0.81383 0.75419 0.42485 0.91125 0.92392 0.76833 -0.20155 -0.05494 0.22779 1.17431 0.81385 0.74976 0.46324 0.87190 0.88342 0.87000 -0.05153 -0.04561 -0.06271 1.17435 0.81391 0.74971 0.56169 0.88606 0.87721 0.86836 0.19575 0.10718 0.20264 1.17436 0.81398 0.75256 0.53748 0.87003 0.89555 0.86572 0.10157 0.20111 0.19094 1.17437 0.81398 0.77662 0.26656 0.82115 0.84896 0.90286 0.08111 -0.02907 0.00706 1.17442 0.81407 0.75343 0.61626 0.94149 0.92190 0.76071 0.29983 0.14500 0.29055 1.17427 0.81406 0.74793 0.51532 0.88729 0.90763 0.86634 0.09645 0.17293 0.18261 1.17430 0.81406 0.74771 0.53553 0.89648 0.88674 0.86611 0.18833 0.08138 0.19288 1.17435 0.81416 0.74816 0.59693 0.94394 0.73109 0.94111 0.15092 0.00542 0.16352 1.17423 0.81422 0.72686 0.59387 0.91240 0.86121 0.91269 0.17374 0.04911 0.18223 1.17420 0.81438 0.72582 0.66959 0.92345 0.88047 0.92426 0.21412 0.14187 0.21227 0.51941 0.27918 0.51936 0.28125 0.51924 0.27977 0.51917 0.28202 0.51880 0.26865 0.51865 0.26694 0.51913 0.28516 0.51910 0.28557 0.51817 0.27214 0.51806 0.27381 0.51966 0.27878 0.51962 0.27930 0.52122 0.23853 0.52109 0.23789 0.51638 0.26625 0.51575 0.27268 0.51573 0.27246 0.51946 0.22608 0.51968 0.23654 0.51957 0.23610 0.51879 0.22147 0.51750 0.24477 0.51777 0.24894 0.52059 0.22897 0.51622 0.23180 0.52175 0.27561 0.51860 0.27850 0.51663 0.26309 0.51617 0.26616 0.51496 0.27410 0.51499 0.27479 0.51455 0.25695 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245151 -0.380584 -0.390195 -0.395153 -0.365182 -0.584588 -0.370254 0.518824 -0.432769 -0.423943 -0.703300 0.328372 -0.433266 -0.423738 0.257979 0.333376 -0.436852 -0.403299 0.336394 -0.717664 -0.364836 -0.383520 -0.269605 -0.400559 -0.680444 0.201412 0.199396 0.200990 0.198804 0.212550 0.214407 0.195712 0.195327 0.209683 0.208138 0.201560 0.201080 0.240258 0.241013 0.217366 0.211577 0.211806 0.254454 0.243777 0.244328 0.259738 0.237732 0.233289 0.250438 0.251978 0.202639 0.202896 0.220279 0.217666 0.210943 0.210219 0.228501 0.00000 -9.90867 -9.90721 -9.90364 -9.90316 -9.90245 -9.90035 -9.89954 -9.89909 -9.89857 -9.89844 -9.89804 -9.89426 -9.89272 -9.88940 -9.88688 -9.88636 -9.88525 -9.88422 -9.88351 -9.87793 -0.96353 -0.78313 -0.77142 -0.73483 -0.72476 -0.71578 -0.70092 -0.67743 -0.67509 -0.66867 -0.65456 -0.63724 -0.61794 -0.60024 -0.56191 -0.55173 -0.54678 -0.53621 -0.53029 -0.51980 -0.51228 -0.50820 -0.49094 -0.47752 -0.44744 -0.43574 -0.42815 -0.42253 -0.41488 -0.40844 -0.39613 -0.39388 -0.38762 -0.38220 -0.37897 -0.37412 -0.37258 -0.36938 -0.36576 -0.36000 -0.35901 -0.34939 -0.34166 -0.33334 -0.32797 -0.32678 -0.32339 -0.31707 -0.31123 -0.30931 -0.30334 -0.29865 -0.29633 -0.29175 -0.29025 -0.28522 -0.27880 -0.27730 -0.27550 -0.27402 -0.27102 -0.26309 -0.24193 -0.22533 -0.21971 -0.20278 -0.17797 -0.05889 -0.03977 -0.02919 -0.02711 0.02615 0.05173 0.08077 0.08433 0.08816 0.09210 0.09430 0.09593 0.09921 0.11293 0.11362 0.11573 0.11724 0.12033 0.12303 0.13792 0.14185 0.14809 0.14985 0.15232 0.15264 0.15441 0.15658 0.15880 0.16110 0.16418 0.16881 0.17046 0.17152 0.17533 0.17879 0.17948 0.18075 0.18540 0.18823 0.19082 0.19271 0.19490 0.19838 0.20286 0.20918 0.21085 0.21512 0.21720 0.21831 0.22396 0.22655 0.22750 0.23823 0.24365 0.24781 0.25186 0.26102 0.26803 0.27087 0.27314 0.27722 0.27971 0.28141 0.29104 0.29862 0.30349 0.30725 0.30812 0.30853 0.31451 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13233 0.85935 0.94435 0.90908 1.15864 0.97878 1.29198 0.37029 0.16498 0.45576 1.17431 0.81422 0.72364 0.61900 0.86789 0.88202 0.90212 0.08520 0.11864 0.17550 1.17431 0.81422 0.72379 0.61909 0.87058 0.87884 0.90174 0.08741 0.12338 0.18223 1.17433 0.81419 0.72596 0.61797 0.87099 0.86985 0.90472 0.10137 0.11348 0.19470 1.17432 0.81424 0.72506 0.61115 0.86825 0.88016 0.90073 0.08864 0.11391 0.17603 1.17426 0.81415 0.72075 0.69411 0.87042 0.88862 0.91472 0.10939 0.15966 0.22766 1.17431 0.81428 0.72454 0.60681 0.86570 0.87975 0.90325 0.07220 0.13526 0.17992 1.17443 0.81394 0.75636 0.41058 0.90596 0.80585 0.85835 -0.16204 0.05131 -0.11635 1.17439 0.81401 0.74920 0.56358 0.92759 0.81700 0.86887 0.14802 0.20831 0.15494 1.17438 0.81401 0.74935 0.55913 0.91935 0.81697 0.87811 0.05582 0.24484 0.20933 1.17426 0.81436 0.72497 0.68425 0.87051 0.91484 0.91322 0.14568 0.22721 0.22686 1.17437 0.81386 0.74999 0.49040 0.90302 0.82540 0.86865 -0.11032 0.10396 -0.10930 1.17439 0.81396 0.74990 0.57104 0.91946 0.80771 0.88248 0.06905 0.23453 0.20712 1.17439 0.81394 0.75036 0.56946 0.93329 0.80924 0.86771 0.12117 0.20422 0.15055 1.17441 0.81388 0.75782 0.39281 0.89204 0.91186 0.77977 -0.18022 -0.07977 0.19362 1.17434 0.81387 0.74752 0.48850 0.89613 0.90598 0.80435 -0.13939 -0.15977 0.16814 1.17439 0.81391 0.74955 0.58336 0.92780 0.91041 0.76973 0.18709 0.04170 0.23321 1.17440 0.81399 0.75149 0.56135 0.89623 0.93707 0.77491 0.07319 0.19458 0.22464 1.17447 0.81402 0.77623 0.31291 0.84959 0.86211 0.81727 0.00716 -0.11642 0.16745 1.17438 0.81413 0.74610 0.65413 0.93200 0.91421 0.77709 0.28621 0.16874 0.28390 1.17431 0.81411 0.74460 0.53501 0.88955 0.93840 0.81250 0.03132 0.15760 0.26809 1.17434 0.81408 0.74712 0.55908 0.93070 0.89815 0.80120 0.17869 0.04230 0.24205 1.17443 0.81416 0.74759 0.61545 0.93001 0.69934 0.94950 0.13157 0.01375 0.17861 1.17427 0.81425 0.72468 0.61639 0.87662 0.85843 0.93128 0.13162 0.06075 0.20622 1.17425 0.81441 0.72400 0.68510 0.92088 0.86485 0.91793 0.22725 0.13763 0.21218 0.51358 0.29591 0.51366 0.29392 0.51357 0.29606 0.51358 0.29456 0.51378 0.27618 0.51400 0.27707 0.51352 0.29818 0.51352 0.29871 0.51342 0.27959 0.51290 0.28129 0.51416 0.29053 0.51418 0.29104 0.51647 0.25312 0.51649 0.25189 0.51139 0.27330 0.51093 0.27921 0.51094 0.27935 0.51592 0.23848 0.51531 0.23023 0.51505 0.23044 0.51577 0.23742 0.51356 0.26179 0.51342 0.25982 0.51675 0.23756 0.51216 0.23934 0.51423 0.28396 0.51426 0.28509 0.51192 0.26916 0.51191 0.26953 0.51030 0.27963 0.51033 0.27983 0.51058 0.26185 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265541 -0.362550 -0.375590 -0.387553 -0.352493 -0.573731 -0.356023 0.501613 -0.425903 -0.421301 -0.696157 0.289979 -0.429657 -0.394323 0.343784 0.300320 -0.391143 -0.401845 0.335232 -0.750879 -0.365507 -0.387715 -0.254414 -0.394492 -0.678482 0.190511 0.192420 0.190368 0.191859 0.210041 0.208927 0.188296 0.187765 0.206986 0.205811 0.195304 0.194774 0.230404 0.231615 0.215308 0.209863 0.209709 0.245603 0.254463 0.254504 0.246804 0.224655 0.226759 0.245690 0.248502 0.201811 0.200645 0.218918 0.218567 0.210077 0.209837 0.227574 0.00000 -3.80994998e-01 9.56952942e-01 -7.68341639e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9684 2.4323 -0.1953 2.6253 -146.0909 -142.0622 -153.3687 10.6649 0.2998 2.9542 1.0830 5.1117 -6.1948 10.6649 0.2998 2.9542 98.5441 -26.0470 -0.8622 95.8942 10.1367 -5.9495 13.9201 -15.4145 -19.0700 -12.3500 -23807.6713 -5492.9045 -535.6067 285.2647 -101.0104 66.2242 37.6037 -180.7978 -46.4993 -4487.6605 -4036.0276 -1023.1283 -23.9914 -35.6838 -26.0986 0 -1007.5787897 7.67E-9 4.246E-6 0.8052053,3.8004452,-4.6056505,7.9291259,0.2229004,2.1963537 C01[X(C24H32O1)] -0.380995 0.9569529 -0.0768342 @ 0.000003647 0.000019084 -0.000003124 0.000001737 0.000003651 -0.000002003 -0.000002798 -0.000001964 0.000003639 0.000000252 0.000000199 0.000000945 0.000003615 0.000003657 -0.000001080 0.000000266 -0.000000912 -0.000000618 -0.000001692 0.000001078 0.000004052 -0.000002322 0.000001946 0.000000784 0.000001228 -0.000000013 -0.000003440 0.000004648 0.000000526 -0.000002922 0.000000793 0.000003240 0.000000382 -0.000000992 0.000007066 0.000001327 -0.000002503 -0.000003328 0.000000087 -0.000004159 -0.000000283 0.000003512 -0.000003620 -0.000015610 -0.000011429 0.000013024 0.000000770 0.000008205 0.000001189 0.000011177 -0.000002820 -0.000012638 -0.000004315 -0.000004162 -0.000002783 -0.000018870 0.000001053 -0.000000633 0.000003214 -0.000002591 -0.000013481 -0.000004311 -0.000003016 0.000007687 0.000008685 -0.000000063 0.000003351 -0.000019457 0.000006065 0.000003413 -0.000001431 0.000005604 0.000002406 -0.000001847 -0.000004212 0.000000099 0.000000548 0.000000842 -0.000001403 0.000000604 0.000000930 0.000000594 0.000001815 0.000000630 0.000001207 0.000002427 -0.000000090 -0.000000554 0.000001673 -0.000000264 0.000000452 0.000000544 0.000000101 -0.000000577 0.000001430 0.000001361 -0.000000606 0.000000958 0.000001528 -0.000000927 0.000000902 -0.000001142 -0.000000795 0.000000564 -0.000000106 0.000000996 0.000002340 0.000000888 0.000001219 0.000002176 0.000000985 -0.000001442 0.000000901 -0.000000659 -0.000001012 -0.000000705 -0.000000034 0.000000853 0.000002611 0.000002829 0.000000378 0.000002595 0.000001405 0.000000616 0.000001287 0.000002176 -0.000000175 -0.000000298 -0.000001227 0.000000359 -0.000001008 -0.000001212 -0.000000491 -0.000002813 0.000000430 -0.000001828 -0.000002373 -0.000002556 -0.000000916 0.000001836 -0.000000537 -0.000002326 -0.000000390 -0.000001330 0.000005660 0.000000709 0.000000184 -0.000000819 -0.000001309 -0.000001320 -0.000002056 0.000000244 -0.000001755 -0.000000321 0.000000699 0.000000431 -0.000001658 -0.000002364 -0.000002483 0.000003376 -0.000002282 -0.000000998 0.000003834 -0.000002161 0.000001792 -0.000001630 -0.000002021 -0.000000142 0.000000258 -0.000001089 0.000005169 304.2561999999998 AuxInfo=1/0/N:11,25,20,7,24,5,3,2,4,6,9,10,13,14,17,18,21,22,23,15,8,12,16,19,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:3.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3/rA:57OCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s12;s15;s16;s16;s1;s15;s17s19;s18s19;s1;s23;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000103902 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2561999999998 0 1 AuxInfo=1/0/N:11,25,20,7,24,5,3,2,4,6,9,10,13,14,17,18,21,22,23,15,8,12,16,19,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:3.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3/rA:57OCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s12;s15;s16;s16;s1;s15;s17s19;s18s19;s1;s23;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26325.inp" -scrdir="/scratch/" chk=000103902-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 000103902 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000103 0.000023 0.062031 0.020909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.507355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.0023057438 314 728 314 92 92 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 57 57 57 1.00e+00 60 F C24H32O 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 0 304.2561999999998 AuxInfo=1/0/N:11,25,20,7,24,5,3,2,4,6,9,10,13,14,17,18,21,22,23,15,8,12,16,19,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:3.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3/rA:57OCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s12;s15;s16;s16;s1;s15;s17s19;s18s19;s1;s23;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2465258 0.0585764 0.0484150 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= 23005 NPrTT= 115102 LenC2= 15867 LenP2D= 47479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.32D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1007.08252306456 -1007.25826457462 -0.175741510058 -1007.55782477608 -0.299560201462 -1007.55941792094 -0.001593144852 -1007.57782778889 -0.018409867950 -1007.57872066768 -0.000892878791 -1007.57876465378 -0.000043986107 -1007.57877651227 -0.000011858484 -1007.57879392090 -0.000017408629 -1007.57879867574 -0.000004754840 -1007.57879524178 0.000003433961 -1007.57879962200 -0.000004380227 -1007.57879965919 -0.000000037190 -1007.57879965999 -0.000000000801 -1007.57879966001 -0.000000000017 -1007.57879966008 -0.000000000069 -1007.57879966 16 1.002083015839e+03 -6.125189528752e+03 2.222525407510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 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= 550000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.61D+02 1.41D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.58D+02 2.09D+00. 171 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.91D-01 6.49D-02. 170 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.88D-04 1.09D-03. 82 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.37D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.69D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 9.55D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.882 13.505 293.785 3.318 18.885 182.574 560.492 15.479 520.520 18.163 65.565 340.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7766S 2017-07-29T06:34:03.000+02:00 -18.78750 -9.96120 -9.95250 -9.91249 -9.90894 -9.90867 -9.90721 -9.90364 -9.90317 -9.90246 -9.90035 -9.89955 -9.89909 -9.89857 -9.89844 -9.89804 -9.89426 -9.89272 -9.88940 -9.88688 -9.88636 -9.88525 -9.88422 -9.88351 -9.87793 -0.96353 -0.78313 -0.77143 -0.73483 -0.72476 -0.71578 -0.70092 -0.67743 -0.67509 -0.66867 -0.65456 -0.63724 -0.61794 -0.60024 -0.56191 -0.55173 -0.54678 -0.53621 -0.53029 -0.51981 -0.51228 -0.50820 -0.49094 -0.47752 -0.44744 -0.43574 -0.42815 -0.42253 -0.41488 -0.40844 -0.39613 -0.39388 -0.38763 -0.38220 -0.37897 -0.37412 -0.37259 -0.36938 -0.36576 -0.36000 -0.35901 -0.34939 -0.34166 -0.33335 -0.32797 -0.32678 -0.32339 -0.31707 -0.31123 -0.30931 -0.30334 -0.29865 -0.29633 -0.29176 -0.29025 -0.28522 -0.27881 -0.27730 -0.27550 -0.27402 -0.27102 -0.26309 -0.24194 -0.22533 -0.21971 -0.20278 -0.17797 -0.05890 -0.03976 -0.02920 -0.02710 0.02615 0.05173 0.08077 0.08433 0.08816 0.09210 0.09430 0.09593 0.09921 0.11293 0.11362 0.11573 0.11724 0.12032 0.12303 0.13792 0.14185 0.14809 0.14985 0.15232 0.15264 0.15441 0.15658 0.15880 0.16110 0.16418 0.16880 0.17046 0.17152 0.17532 0.17878 0.17947 0.18075 0.18540 0.18823 0.19082 0.19271 0.19490 0.19838 0.20286 0.20917 0.21084 0.21512 0.21720 0.21831 0.22394 0.22654 0.22750 0.23823 0.24365 0.24780 0.25185 0.26102 0.26803 0.27087 0.27314 0.27722 0.27971 0.28141 0.29104 0.29862 0.30348 0.30724 0.30811 0.30853 0.31451 0.31782 0.32074 0.32398 0.32634 0.32899 0.33102 0.33693 0.34124 0.34570 0.34825 0.35242 0.35685 0.36387 0.36840 0.37166 0.37497 0.38033 0.38799 0.38943 0.39693 0.40024 0.40397 0.40572 0.41089 0.41221 0.41855 0.42304 0.43154 0.43418 0.43895 0.44408 0.44669 0.45269 0.45815 0.46323 0.47414 0.47564 0.48411 0.48654 0.48996 0.49880 0.50448 0.52263 0.53032 0.53652 0.54523 0.55165 0.55899 0.56717 0.57424 0.59195 0.60510 0.60995 0.63231 0.63814 0.64397 0.64834 0.65896 0.68209 0.68756 0.70643 0.71495 0.74226 0.74667 0.76801 0.79320 0.80161 0.82638 0.83371 0.84823 0.86538 0.87796 0.89089 0.89442 0.91171 0.92136 0.92364 0.94017 0.94212 0.95101 0.96360 0.97498 0.98531 0.98598 0.99246 1.00164 1.00809 1.01787 1.03661 1.03823 1.04626 1.05108 1.06442 1.07148 1.07446 1.07784 1.08622 1.10085 1.10242 1.10484 1.10948 1.12712 1.13134 1.13797 1.15617 1.16502 1.16816 1.16987 1.18295 1.18893 1.19816 1.20787 1.21734 1.23024 1.23444 1.27303 1.29071 1.29796 1.33256 1.35358 1.38317 1.41493 1.42439 1.48552 1.49615 1.53648 1.80563 22.30127 22.42188 22.49224 22.50029 22.52708 22.56960 22.57885 22.58713 22.58871 22.59440 22.60222 22.62413 22.64958 22.65138 22.66056 22.67607 22.68033 22.68749 22.69405 22.71934 22.72707 22.74397 22.78994 22.79846 41.56973 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265550 -0.362555 -0.375615 -0.387578 -0.352490 -0.573776 -0.356079 0.501673 -0.425945 -0.421330 -0.696131 0.290083 -0.429653 -0.394385 0.343787 0.300247 -0.391121 -0.401818 0.335275 -0.750865 -0.365555 -0.387672 -0.254410 -0.394488 -0.678479 0.190518 0.192426 0.190377 0.191866 0.210046 0.208940 0.188300 0.187769 0.207000 0.205829 0.195321 0.194790 0.230398 0.231630 0.215307 0.209858 0.209703 0.245601 0.254459 0.254494 0.246802 0.224648 0.226755 0.245690 0.248486 0.201810 0.200636 0.218920 0.218566 0.210077 0.209834 0.227575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C C C C C C C C C C C C C -0.265550 0.020389 0.006628 0.031408 0.023579 -0.160947 0.034032 0.501673 -0.195546 -0.189701 -0.061262 0.290083 -0.184052 -0.139927 0.343787 0.300247 -0.136628 -0.155016 0.335275 -0.299462 -0.119866 -0.139186 0.148036 0.042998 -0.030993 0.00000 -3.60704132e-01 9.63725374e-01 -8.86753091e-02 3.70881796e+02 1.35046485e+01 2.93785029e+02 3.31800918e+00 1.88846931e+01 1.82573507e+02 -4.3237 -0.0010 0.0011 0.0017 1.5539 6.1280 10.9902 19.2588 30.9997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8909 19.1867 30.9930 36.9604 42.2747 45.6878 58.9378 68.9013 81.0047 85.0447 91.2576 99.5558 121.4395 126.0232 140.1961 142.4661 155.5948 194.2555 200.2691 228.9168 229.9705 231.0570 252.8745 275.5840 296.8737 333.6241 340.2244 350.0637 390.6188 410.5163 417.3527 418.9363 451.3296 476.5136 492.3215 513.9511 565.7831 577.6321 621.1988 635.0182 652.2721 669.2197 690.4948 721.0432 730.9743 746.1310 756.1816 760.4400 768.8263 777.5225 809.8978 819.1508 822.1799 838.8202 845.0367 853.8462 856.5550 888.6585 896.5759 903.3654 904.5620 918.5602 950.6218 964.6432 968.8868 980.3251 982.8009 988.8204 989.2913 1001.8353 1011.8203 1027.0850 1039.4356 1054.0769 1065.5137 1073.1917 1075.5913 1080.6944 1116.7791 1121.7792 1129.5200 1136.1700 1142.6769 1151.9924 1182.4240 1187.6350 1193.5295 1217.2579 1221.4829 1228.1259 1228.5469 1231.0434 1266.3676 1267.5797 1277.5591 1286.2469 1290.1727 1292.4701 1302.0846 1308.1721 1308.8690 1311.2212 1324.6932 1336.0876 1352.8870 1355.9888 1359.7239 1367.4170 1382.4001 1388.3287 1397.5737 1406.4537 1420.1974 1425.1563 1461.2752 1461.8633 1465.8836 1471.0172 1473.0190 1476.7779 1478.3368 1480.2050 1481.9502 1485.2349 1489.0289 1490.0057 1499.7614 1506.2061 1566.6853 1568.9150 1611.4360 1618.1194 1619.4450 2944.6322 2950.2030 2951.4945 2958.0450 2966.4618 2968.6362 2971.5021 2976.9474 2978.5248 2985.0006 2994.2421 3002.3507 3004.3426 3008.6772 3019.6869 3034.2537 3047.6681 3052.3682 3068.1029 3070.2507 3080.6749 3083.5663 3103.4922 3113.3686 3115.4168 3136.8392 3138.5666 3141.7567 3148.1309 3162.8495 3166.7050 3206.0911 3.9134 4.1867 3.0601 2.0409 3.6186 3.4361 2.5455 3.2032 3.8239 2.1338 1.8683 3.2258 3.5333 2.2614 2.2192 2.6566 4.1437 3.9550 3.6919 1.7237 1.1526 1.7844 4.3488 3.8109 3.6728 3.7841 2.9942 3.4597 3.6529 2.9685 3.3897 3.1641 3.2257 3.8406 3.4713 3.4055 3.9968 3.1765 4.8957 6.5161 4.1547 3.3691 1.4072 1.0628 1.0860 3.2127 2.9713 1.1544 1.0827 3.8492 4.6323 1.2992 1.2236 2.7722 1.7949 1.4666 1.4499 1.8563 1.1457 1.7169 1.2449 1.3924 1.3572 1.3765 1.3601 1.3841 6.2532 1.7828 1.9673 2.8146 3.0211 3.1471 3.4060 2.7651 1.4800 2.3782 1.6315 2.1651 2.5152 1.3568 1.2901 2.1612 1.4473 3.3100 1.3082 1.7379 1.1291 1.3798 2.0877 2.7196 1.4209 1.2722 1.2844 1.3270 1.0400 1.1034 1.1170 1.1162 1.4571 1.3572 1.3865 1.3594 2.4922 1.4418 1.5681 1.6951 4.0651 4.3492 1.5466 1.2188 1.2284 3.0498 2.3750 1.7343 1.0753 1.0732 1.0748 1.0812 1.0806 1.0428 1.0806 1.0973 1.0454 1.0892 1.0946 1.1676 2.0485 2.6645 6.1123 6.6683 4.8513 6.3065 6.2618 1.0550 1.0589 1.0589 1.0591 1.0591 1.0585 1.0368 1.0592 1.0363 1.0968 1.0994 1.1061 1.0601 1.1016 1.1033 1.1047 1.1048 1.1014 1.1007 1.0993 1.1029 1.0988 1.0613 1.0879 1.0880 1.0883 1.0881 1.0948 1.0959 1.0948 1.0960 1.1140 0.0002 0.0009 0.0017 0.0016 0.0038 0.0042 0.0052 0.0090 0.0148 0.0091 0.0092 0.0188 0.0307 0.0212 0.0257 0.0318 0.0591 0.0879 0.0872 0.0532 0.0359 0.0561 0.1638 0.1705 0.1907 0.2482 0.2042 0.2498 0.3284 0.2947 0.3479 0.3272 0.3871 0.5138 0.4957 0.5300 0.7538 0.6244 1.1131 1.5481 1.0415 0.8890 0.3953 0.3255 0.3419 1.0538 1.0010 0.3933 0.3771 1.3710 1.7902 0.5136 0.4873 1.1493 0.7552 0.6300 0.6268 0.8637 0.5426 0.8255 0.6001 0.6922 0.7226 0.7547 0.7523 0.7837 3.5586 1.0271 1.1344 1.6644 1.8223 1.9560 2.1682 1.8101 0.9900 1.6138 1.1121 1.4898 1.8483 1.0060 0.9698 1.6438 1.1134 2.5881 1.0776 1.4443 0.9476 1.2045 1.8352 2.4168 1.2635 1.1359 1.2136 1.2563 1.0001 1.0755 1.0955 1.0986 1.4555 1.3684 1.3994 1.3770 2.5767 1.5164 1.6910 1.8364 4.4281 4.7913 1.7414 1.3841 1.4137 3.5545 2.8223 2.0753 1.3529 1.3512 1.3607 1.3784 1.3815 1.3399 1.3914 1.4164 1.3527 1.4156 1.4299 1.5273 2.7147 3.5615 8.8393 9.6708 7.4222 9.7288 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