Gaussian 09 GINC-KIMIK2029 CBGUSER 000232878 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.25439999999975 0 1 AuxInfo=1/0/N:27,28,9,10,13,14,25,26,19,20,7,8,17,18,21,22,15,16,23,24,11,12,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOOOCCCCCCC3C3CCC3C3C2C2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s5;s6s17;s11;s12;s15;s16;s3s21;s4s22;s19s23;s20s24;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s1;s2;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26068.inp" -scrdir="/scratch/" chk=000232878.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232878 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 28 28 28 5 45 6 46 23 27 24 28 7 11 17 8 12 18 9 29 30 10 31 32 13 33 34 14 35 36 15 19 16 20 15 37 38 16 39 40 21 22 18 25 41 26 42 23 43 24 44 25 26 47 48 49 50 51 52 53 54 1.4512 0.9776 1.4512 0.9776 1.3769 1.4481 1.3769 1.448 1.5445 1.5148 1.4639 1.5445 1.5148 1.4639 1.529 1.1046 1.1091 1.529 1.1092 1.1046 1.533 1.1094 1.1065 1.533 1.1065 1.1094 1.4109 1.401 1.4109 1.401 1.5041 1.1098 1.1131 1.5041 1.1131 1.1098 1.3979 1.3979 1.2049 1.396 1.0938 1.396 1.0938 1.4068 1.0868 1.4068 1.0868 1.4011 1.4011 1.0828 1.0828 1.0977 1.0938 1.0936 1.0936 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 23 24 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 13 13 33 8 8 8 14 14 35 5 5 15 6 6 16 9 9 9 15 15 37 10 10 10 16 16 39 11 11 13 12 12 14 11 11 25 12 12 26 15 15 23 16 16 24 3 3 21 4 4 22 19 19 23 20 20 24 3 3 3 49 49 50 4 4 4 52 52 53 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 45 46 27 28 7 11 17 11 17 17 8 12 18 12 18 18 9 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 19 19 16 20 20 15 37 38 37 38 38 16 39 40 39 40 40 13 21 21 14 22 22 25 41 41 26 42 42 23 43 43 24 44 44 21 25 25 22 26 26 23 47 47 24 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.8946 110.8949 117.9285 117.9283 108.1882 104.7145 108.4782 113.0557 111.036 111.0404 108.1886 104.7131 108.4786 113.0561 111.0347 111.0418 109.9743 110.7353 108.3486 110.7409 110.7489 106.2088 109.9767 108.3487 110.7359 110.7483 110.7393 106.2079 111.0047 109.749 110.1416 109.8882 109.9069 106.0301 111.0061 110.1405 109.7486 109.9044 109.8882 106.0327 121.199 118.7259 120.075 121.1991 118.7252 120.0756 113.734 109.5043 109.6647 110.1949 107.9364 105.4672 113.7356 109.6642 109.5029 107.9379 110.1937 105.4672 122.0729 119.5019 118.399 122.074 119.5016 118.3983 121.2257 118.8972 119.8741 121.2254 118.8981 119.8735 119.2104 121.6675 119.1205 119.2103 121.6676 119.1205 112.5585 125.4245 122.017 112.5579 125.4245 122.0175 117.9536 120.1292 121.9163 117.9534 120.129 121.9166 101.8021 110.3129 110.3067 111.0084 111.0403 111.934 110.3092 110.3108 101.8023 111.9334 111.0415 111.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 5 6 5 6 17 18 17 18 18 17 18 17 33 36 33 36 -1 -1 -2 -2 180.1895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1885 180.2483 179.7516 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 45 45 45 46 46 46 27 27 23 23 23 28 28 24 24 24 1 1 1 7 7 7 11 11 11 1 1 1 11 11 11 17 17 17 1 1 7 7 17 17 2 2 2 12 12 12 18 18 18 2 2 8 8 18 18 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 5 5 19 19 5 5 15 15 6 6 20 20 6 6 16 16 9 9 37 37 38 38 10 10 39 39 40 40 11 11 13 13 12 12 14 14 11 11 41 41 12 12 42 42 15 15 43 43 16 16 44 44 3 3 21 21 4 4 22 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 6 6 6 23 23 27 27 27 24 24 28 28 28 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 11 17 8 12 18 21 25 49 50 51 22 26 52 53 54 2 8 12 2 8 12 2 8 12 9 29 30 9 29 30 9 29 30 15 19 15 19 15 19 10 31 32 10 31 32 10 31 32 16 20 16 20 16 20 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 13 21 13 21 25 41 25 41 14 22 14 22 26 42 26 42 11 21 11 21 11 21 12 22 12 22 12 22 23 43 23 43 24 44 24 44 23 47 23 47 24 48 24 48 3 25 3 25 4 26 4 26 19 47 19 47 20 48 20 48 -68.1018 171.0689 52.4398 68.1078 -171.0629 -52.4327 -179.0144 0.9656 179.5821 61.6853 -62.4871 179.0378 -0.9384 62.4591 -61.7127 -179.6075 179.9994 61.2055 -65.5017 -61.2069 179.9992 53.292 65.5003 -53.2935 179.9992 -163.7234 73.5587 -42.5463 -48.2297 -170.9477 72.9474 77.3434 -45.3746 -161.4795 137.3927 -42.7091 19.8432 -160.2586 -105.7275 74.1707 163.7195 42.5417 -73.5625 48.2271 -72.9507 170.9451 -77.3472 161.475 45.3708 -137.3872 42.7118 -19.8379 160.2611 105.7326 -74.1684 61.6293 -60.0403 -176.4117 -175.656 62.6744 -53.6971 -58.098 -179.7676 63.8609 -61.624 176.42 60.0462 58.1045 -63.8515 179.7747 175.66 53.704 -62.6697 -45.0882 -168.8542 75.8672 76.4999 -47.266 -162.5447 -167.1839 69.0502 -46.2285 45.0783 -75.8797 168.8427 167.1719 46.2139 -69.0637 -76.5102 162.5318 47.2542 -3.5347 178.3557 176.5685 -1.5411 -178.7512 1.8845 1.1481 -178.2162 3.5247 -178.3642 -176.5756 1.5355 178.7593 -1.8773 -1.1429 178.2205 16.1789 -165.6915 139.5693 -42.3011 -105.7391 72.3905 -16.167 165.7018 105.7525 -72.3787 -139.5557 42.3131 0.9019 -179.555 -177.2771 2.266 -0.9008 179.5562 177.2797 -2.2633 -0.1064 -179.7636 179.2518 -0.4054 0.1061 179.7625 -179.2512 0.4052 -179.8762 0.143 0.5689 -179.4118 179.8838 -0.1391 -0.5615 179.4157 179.4771 -0.8722 -0.5447 179.106 -179.4855 0.8646 0.5404 -179.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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= 24310 NPrTT= 123922 LenC2= 19405 LenP2D= 58847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.24D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00275 0.00499 0.00600 0.00632 0.01004 0.01014 0.01046 0.01056 0.01111 0.01128 0.01280 0.01302 0.01583 0.01596 0.01973 0.01997 0.02031 0.02033 0.02049 0.02050 0.02065 0.02065 0.02099 0.02100 0.02106 0.02111 0.02116 0.02119 0.02656 0.02927 0.02964 0.02993 0.03007 0.03069 0.04158 0.04268 0.04301 0.04371 0.04895 0.04908 0.05163 0.05309 0.05471 0.05506 0.05863 0.05943 0.06467 0.07175 0.07421 0.07757 0.07879 0.07893 0.07976 0.07988 0.08361 0.09116 0.09453 0.09512 0.09587 0.09792 0.09909 0.09959 0.10593 0.10594 0.11954 0.11988 0.14300 0.14384 0.15464 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16075 0.16148 0.16748 0.17122 0.17621 0.19038 0.19093 0.22463 0.22729 0.22883 0.23314 0.23629 0.23727 0.24670 0.24684 0.25000 0.25000 0.25593 0.26593 0.27300 0.28265 0.28319 0.28471 0.29078 0.30397 0.30436 0.31344 0.31358 0.31766 0.32274 0.32289 0.32620 0.32651 0.32665 0.32690 0.32690 0.32705 0.32952 0.32978 0.33171 0.33177 0.33641 0.33934 0.33971 0.34368 0.34373 0.34374 0.34389 0.34401 0.34599 0.35190 0.35226 0.35653 0.35926 0.36384 0.36486 0.38088 0.38501 0.39601 0.39708 0.40717 0.41413 0.41423 0.44185 0.44945 0.44959 0.45447 0.45599 0.46123 0.46153 0.47653 0.49673 0.51392 0.51861 0.52745 1.03352 RFO step: Lambda=-1.76583703D-07. 1 2 3 0.00182367 0.00000167 0.00000000 0.00000107 0.00000016 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.82552 1.87676 2.82552 1.87676 2.65656 2.76683 2.65656 2.76683 2.93161 2.90222 2.80818 2.93161 2.90222 2.80818 2.91524 2.09065 2.09227 2.91524 2.09227 2.09065 2.91765 2.09239 2.08963 2.91765 2.08963 2.09239 2.69150 2.66976 2.69150 2.66976 2.88581 2.09093 2.09800 2.88581 2.09800 2.09093 2.66868 2.66868 2.33528 2.66315 2.06768 2.66315 2.06768 2.67057 2.07055 2.67057 2.07055 2.67919 2.67919 2.06696 2.06696 2.07870 2.09295 2.09314 2.09314 2.09295 2.07870 1.87661 1.87661 2.04915 2.04915 1.91301 1.85113 1.89557 1.94497 1.92999 1.92694 1.91301 1.85113 1.89557 1.94496 1.92999 1.92694 1.93606 1.90812 1.87248 1.93561 1.92289 1.88695 1.93605 1.87248 1.90812 1.92289 1.93561 1.88695 1.91857 1.90814 1.92106 1.92687 1.91955 1.86908 1.91857 1.92106 1.90814 1.91955 1.92687 1.86907 2.12349 2.07460 2.08454 2.12349 2.07460 2.08454 1.97342 1.92957 1.89806 1.91401 1.89084 1.85357 1.97342 1.89806 1.92957 1.89084 1.91400 1.85357 2.12935 2.07572 2.07774 2.12935 2.07572 2.07774 2.12416 2.06716 2.09161 2.12416 2.06716 2.09161 2.11536 2.10438 2.06343 2.11536 2.10438 2.06344 2.01391 2.17494 2.09434 2.01391 2.17494 2.09434 2.07221 2.09018 2.12080 2.07221 2.09018 2.12080 1.83482 1.94408 1.94435 1.91435 1.91411 1.91077 1.94435 1.94408 1.83482 1.91077 1.91411 1.91435 3.15509 3.15509 3.11722 3.16597 -1.20421 2.97726 0.90606 1.20422 -2.97725 -0.90605 -3.13681 0.00576 3.13764 1.06549 -1.07355 3.13686 -0.00571 1.07350 -1.06554 -3.13768 -3.14159 1.04641 -1.11846 -1.04641 -3.14159 0.97672 1.11847 -0.97672 -3.14159 -2.90706 1.23619 -0.80608 -0.86342 -3.00336 1.23756 1.28682 -0.85312 -2.89539 2.42855 -0.74919 0.34771 -2.83004 -1.80427 1.30117 2.90707 0.80609 -1.23618 0.86343 -1.23755 3.00337 -1.28681 2.89540 0.85313 -2.42856 0.74918 -0.34772 2.83002 1.80426 -1.30119 1.11880 -0.99896 -3.04741 -3.04046 1.12496 -0.92349 -0.95197 -3.06973 1.16500 -1.11880 3.04741 0.99896 0.95197 -1.16501 3.06973 3.04046 0.92349 -1.12496 -0.81087 -2.96444 1.29012 1.29563 -0.85794 -2.88656 -2.92875 1.20087 -0.82776 0.81086 -1.29013 2.96443 2.92874 0.82775 -1.20088 -1.29564 2.88655 0.85793 -0.07112 3.10032 3.10682 -0.00492 -3.10918 0.05645 -0.00292 -3.12047 0.07112 -3.10032 -3.10682 0.00492 3.10918 -0.05646 0.00292 3.12047 0.30518 -2.86630 2.46733 -0.70415 -1.79992 1.31179 -0.30517 2.86631 1.79993 -1.31177 -2.46731 0.70417 0.00633 -3.13899 -3.10630 0.03157 -0.00633 3.13899 3.10630 -0.03157 0.00928 -3.13026 3.12650 -0.01303 -0.00928 3.13025 -3.12650 0.01303 -3.14059 0.00007 0.00464 -3.13788 3.14060 -0.00007 -0.00464 3.13788 3.13277 -0.01091 -0.00780 3.13170 -3.13278 0.01091 0.00780 -3.13169 0.00004 -0.00001 0.00004 -0.00001 -0.00010 0.00002 -0.00010 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 0.00003 0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00011 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 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0.00000 0.00003 -0.00016 -0.00012 0.00025 0.00000 -0.00001 -0.00016 0.00003 -0.00012 -0.00015 0.00021 -0.00011 0.00007 0.00007 -0.00008 -0.00015 -0.00011 0.00021 0.00007 0.00007 -0.00008 0.00016 -0.00015 -0.00001 0.00016 -0.00015 -0.00001 -0.00011 0.00015 -0.00023 0.00025 0.00011 -0.00018 -0.00011 -0.00023 0.00015 0.00011 0.00025 -0.00018 -0.00027 0.00010 0.00016 -0.00027 0.00010 0.00017 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 -0.00014 0.00019 -0.00005 -0.00014 0.00019 -0.00005 0.00003 -0.00010 0.00006 0.00003 -0.00010 0.00006 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00001 -0.00008 -0.00007 -0.00002 0.00001 0.00016 -0.00007 -0.00008 -0.00001 0.00016 0.00001 -0.00002 -0.00006 -0.00005 0.00012 -0.00013 -0.00051 -0.00078 -0.00073 0.00051 0.00077 0.00072 -0.00050 -0.00056 0.00067 0.00074 0.00064 0.00047 0.00052 -0.00061 -0.00071 -0.00064 -0.00001 0.00021 -0.00010 -0.00022 -0.00001 -0.00031 0.00008 0.00029 -0.00001 0.00163 0.00143 0.00158 0.00165 0.00145 0.00160 0.00178 0.00159 0.00174 -0.00169 -0.00172 -0.00166 -0.00169 -0.00174 -0.00177 -0.00164 -0.00159 -0.00144 -0.00166 -0.00161 -0.00146 -0.00179 -0.00174 -0.00159 0.00170 0.00173 0.00167 0.00170 0.00174 0.00177 -0.00012 -0.00025 -0.00021 0.00005 -0.00007 -0.00003 -0.00017 -0.00030 -0.00026 0.00012 0.00021 0.00025 0.00018 0.00026 0.00030 -0.00005 0.00003 0.00007 -0.00154 -0.00189 -0.00163 -0.00133 -0.00169 -0.00142 -0.00134 -0.00170 -0.00143 0.00154 0.00163 0.00190 0.00135 0.00144 0.00171 0.00133 0.00143 0.00169 0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00004 0.00000 -0.00007 -0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00004 0.00000 0.00007 0.00162 0.00167 0.00193 0.00198 0.00190 0.00196 -0.00163 -0.00168 -0.00192 -0.00197 -0.00194 -0.00199 0.00001 0.00012 -0.00003 0.00007 -0.00001 -0.00012 0.00003 -0.00007 -0.00002 0.00023 0.00005 0.00031 0.00002 -0.00023 -0.00005 -0.00031 -0.00008 -0.00003 -0.00019 -0.00013 0.00008 0.00003 0.00018 0.00013 0.00009 -0.00017 0.00003 -0.00023 -0.00009 0.00017 -0.00003 0.00022 2.82591 1.87672 2.82591 1.87672 2.65638 2.76684 2.65638 2.76684 2.93153 2.90226 2.80804 2.93153 2.90226 2.80804 2.91505 2.09074 2.09229 2.91505 2.09229 2.09074 2.91750 2.09248 2.08967 2.91750 2.08967 2.09248 2.69158 2.66974 2.69157 2.66974 2.88568 2.09094 2.09810 2.88568 2.09810 2.09094 2.66864 2.66864 2.33535 2.66319 2.06770 2.66319 2.06770 2.67071 2.07052 2.67071 2.07052 2.67914 2.67914 2.06700 2.06700 2.07874 2.09296 2.09314 2.09314 2.09296 2.07874 1.87658 1.87658 2.04924 2.04924 1.91287 1.85107 1.89557 1.94529 1.92988 1.92693 1.91287 1.85107 1.89557 1.94528 1.92988 1.92693 1.93630 1.90811 1.87247 1.93564 1.92274 1.88683 1.93630 1.87247 1.90811 1.92274 1.93564 1.88683 1.91842 1.90835 1.92095 1.92694 1.91962 1.86899 1.91842 1.92095 1.90835 1.91962 1.92694 1.86899 2.12365 2.07445 2.08452 2.12365 2.07445 2.08452 1.97331 1.92973 1.89783 1.91425 1.89095 1.85339 1.97331 1.89783 1.92973 1.89095 1.91425 1.85339 2.12908 2.07582 2.07790 2.12908 2.07582 2.07790 2.12412 2.06726 2.09156 2.12412 2.06726 2.09156 2.11522 2.10457 2.06338 2.11522 2.10457 2.06338 2.01394 2.17484 2.09440 2.01394 2.17484 2.09440 2.07223 2.09022 2.12073 2.07223 2.09022 2.12073 1.83481 1.94400 1.94428 1.91433 1.91412 1.91093 1.94428 1.94400 1.83481 1.91093 1.91412 1.91433 3.15503 3.15504 3.11734 3.16584 -1.20473 2.97648 0.90533 1.20473 -2.97648 -0.90533 -3.13731 0.00520 3.13831 1.06623 -1.07291 3.13733 -0.00519 1.07289 -1.06625 -3.13833 3.14159 1.04662 -1.11856 -1.04662 3.14159 0.97641 1.11855 -0.97642 3.14159 -2.90543 1.23762 -0.80450 -0.86176 -3.00190 1.23916 1.28861 -0.85153 -2.89366 2.42686 -0.75092 0.34605 -2.83173 -1.80600 1.29940 2.90543 0.80451 -1.23761 0.86177 -1.23916 3.00191 -1.28860 2.89366 0.85154 -2.42687 0.75091 -0.34605 2.83172 1.80600 -1.29941 1.11868 -0.99921 -3.04762 -3.04041 1.12489 -0.92352 -0.95214 -3.07003 1.16474 -1.11868 3.04762 0.99921 0.95215 -1.16474 3.07003 3.04041 0.92352 -1.12489 -0.81241 -2.96634 1.28849 1.29431 -0.85962 -2.88798 -2.93009 1.19916 -0.82919 0.81240 -1.28850 2.96633 2.93009 0.82919 -1.19917 -1.29431 2.88798 0.85962 -0.07110 3.10029 3.10688 -0.00492 -3.10915 0.05642 -0.00291 -3.12053 0.07111 -3.10029 -3.10687 0.00492 3.10915 -0.05642 0.00291 3.12053 0.30681 -2.86462 2.46925 -0.70217 -1.79801 1.31375 -0.30680 2.86463 1.79801 -1.31374 -2.46925 0.70218 0.00635 -3.13887 -3.10633 0.03164 -0.00635 3.13887 3.10633 -0.03164 0.00926 -3.13002 3.12655 -0.01273 -0.00926 3.13002 -3.12655 0.01273 -3.14067 0.00004 0.00446 -3.13801 3.14067 -0.00004 -0.00446 3.13801 3.13286 -0.01108 -0.00777 3.13147 -3.13286 0.01108 0.00777 -3.13147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.008195 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962424e-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 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 28 28 28 5 45 6 46 23 27 24 28 7 11 17 8 12 18 9 29 30 10 31 32 13 33 34 14 35 36 15 19 16 20 15 37 38 16 39 40 21 22 18 25 41 26 42 23 43 24 44 25 26 47 48 49 50 51 52 53 54 1.4952 0.9931 1.4952 0.9931 1.4058 1.4641 1.4058 1.4641 1.5513 1.5358 1.486 1.5513 1.5358 1.486 1.5427 1.1063 1.1072 1.5427 1.1072 1.1063 1.544 1.1072 1.1058 1.544 1.1058 1.1072 1.4243 1.4128 1.4243 1.4128 1.5271 1.1065 1.1102 1.5271 1.1102 1.1065 1.4122 1.4122 1.2358 1.4093 1.0942 1.4093 1.0942 1.4132 1.0957 1.4132 1.0957 1.4178 1.4178 1.0938 1.0938 1.1 1.1075 1.1076 1.1076 1.1075 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 23 24 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 13 13 33 8 8 8 14 14 35 5 5 15 6 6 16 9 9 9 15 15 37 10 10 10 16 16 39 11 11 13 12 12 14 11 11 25 12 12 26 15 15 23 16 16 24 3 3 21 4 4 22 19 19 23 20 20 24 3 3 3 49 49 50 4 4 4 52 52 53 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 45 46 27 28 7 11 17 11 17 17 8 12 18 12 18 18 9 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 19 19 16 20 20 15 37 38 37 38 38 16 39 40 39 40 40 13 21 21 14 22 22 25 41 41 26 42 42 23 43 43 24 44 44 21 25 25 22 26 26 23 47 47 24 48 48 49 50 51 50 51 51 52 53 54 53 54 54 107.522 107.522 117.4078 117.4078 109.6074 106.0621 108.6081 111.4383 110.5805 110.4055 109.6074 106.0621 108.6081 111.4382 110.5805 110.4056 110.9278 109.3272 107.2849 110.9023 110.1736 108.1141 110.9277 107.2849 109.3272 110.1737 110.9023 108.1141 109.9261 109.3286 110.0686 110.4015 109.9823 107.0901 109.9262 110.0687 109.3285 109.9824 110.4015 107.09 121.6669 118.8658 119.4353 121.6668 118.8659 119.4353 113.0688 110.5564 108.7508 109.6644 108.3373 106.2016 113.0689 108.751 110.5564 108.3373 109.6644 106.2016 122.0028 118.9299 119.0456 122.0029 118.9299 119.0455 121.7054 118.4398 119.8406 121.7054 118.4397 119.8406 121.2014 120.5721 118.2261 121.2014 120.5721 118.2261 115.3885 124.6148 119.9967 115.3885 124.6148 119.9967 118.7287 119.7584 121.5128 118.7287 119.7584 121.5128 105.1274 111.3873 111.4033 109.6843 109.6703 109.4789 111.4033 111.3873 105.1274 109.4789 109.6704 109.6842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 5 6 5 17 18 17 18 17 18 33 36 33 -1 -1 -2 180.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7732 178.6034 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 45 45 45 46 46 46 27 27 23 23 23 28 28 24 24 24 1 1 1 7 7 7 11 11 11 1 1 1 11 11 11 17 17 17 1 1 7 7 17 17 2 2 2 12 12 12 18 18 18 2 2 8 8 18 18 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 5 5 19 19 5 5 15 15 6 6 20 20 6 6 16 16 9 9 37 37 38 38 10 10 39 39 40 40 11 11 13 13 12 12 14 14 11 11 41 41 12 12 42 42 15 15 43 43 16 16 44 44 3 3 21 21 4 4 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 6 6 6 23 23 27 27 27 24 24 28 28 28 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 11 17 8 12 18 21 25 49 50 51 22 26 52 53 54 2 8 12 2 8 12 2 8 12 9 29 30 9 29 30 9 29 30 15 19 15 19 15 19 10 31 32 10 31 32 10 31 32 16 20 16 20 16 20 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 13 21 13 21 25 41 25 41 14 22 14 22 26 42 26 42 11 21 11 21 11 21 12 22 12 22 12 22 23 43 23 43 24 44 24 44 23 47 23 47 24 48 24 48 3 25 3 25 4 26 4 26 19 47 19 47 20 48 20 -68.9964 170.5842 51.9131 68.9969 -170.5839 -51.9127 -179.726 0.3301 179.7734 61.0483 -61.5099 179.7287 -0.327 61.5072 -61.051 -179.776 180.0001 59.9548 -64.0832 -59.9546 180.0001 55.962 64.0835 -55.9617 180.0002 -166.5621 70.8283 -46.1852 -49.4701 -172.0796 70.9068 73.7295 -48.8801 -165.8937 139.1458 -42.9255 19.9222 -162.1491 -103.377 74.5517 166.5627 46.1858 -70.8278 49.4707 -70.9062 172.0802 -73.7288 165.8942 48.8807 -139.1465 42.9248 -19.923 162.1482 103.3762 -74.5525 64.1026 -57.2361 -174.6039 -174.2057 64.4557 -52.9121 -54.5438 -175.8824 66.7497 -64.1026 174.6037 57.236 54.5438 -66.7499 175.8824 174.2058 52.9121 -64.4556 -46.4595 -169.8502 73.9183 74.2343 -49.1563 -165.3878 -167.8048 68.8046 -47.4269 46.4588 -73.9191 169.8494 167.8043 47.4264 -68.8051 -74.235 165.3871 49.1556 -4.0751 177.6354 178.0077 -0.2817 -178.1428 3.2346 -0.1671 -178.7896 4.0752 -177.6354 -178.0076 0.2818 178.1429 -3.2346 0.167 178.7895 17.4858 -164.2266 141.3674 -40.3451 -103.1276 75.16 -17.4851 164.2274 103.1285 -75.159 -141.3666 40.3459 0.363 -179.8506 -177.9778 1.8086 -0.363 179.8507 177.9778 -1.8086 0.5317 -179.3505 179.1354 -0.7468 -0.5318 179.3503 -179.1353 0.7467 -179.9426 0.0041 0.2661 -179.7872 179.9429 -0.0041 -0.2658 179.7871 179.4946 -0.6254 -0.4469 179.4331 -179.4949 0.6252 0.447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.25439999999975 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 -0.0005 -0.0003 0.0005 0.0008 -161.2562 -160.0421 -140.8806 1.7230 16.8161 14.2688 -7.1965 -5.9825 13.1790 1.7230 16.8161 14.2688 3.7128 -0.7899 45.2146 1.2563 -0.2997 16.9898 -2.4964 -3.2900 17.1697 -0.2710 -14737.3200 -1468.6367 -3106.4758 558.2843 -831.7137 79.2404 -350.3658 -1236.4983 -267.7394 -2696.6480 -2386.5615 -788.3496 326.6844 -509.6433 236.7422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:27,28,9,10,13,14,25,26,19,20,7,8,17,18,21,22,15,16,23,24,11,12,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOOOCCCCCCC3C3CCC3C3C2C2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s5;s6s17;s11;s12;s15;s16;s3s21;s4s22;s19s23;s20s24;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s1;s2;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3581775 0.0754368 0.0689542 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= 312 312 312 312 312 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 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= 24310 NPrTT= 123922 LenC2= 19293 LenP2D= 58409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.46D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1228.86306232952 -1229.00993188173 -0.146869552210 -1229.30646034741 -0.296528465677 -1229.32345451074 -0.016994163326 -1229.34076188920 -0.017307378468 -1229.34263497089 -0.001873081690 -1229.34272402329 -0.000089052397 -1229.34273696367 -0.000012940379 -1229.34346418999 -0.000727226323 -1229.34348673486 -0.000022544863 -1229.34348451720 0.000002217652 -1229.34348731180 -0.000002794601 -1229.34348732693 -0.000000015130 -1229.34348732880 -0.000000001867 -1229.34348732929 -0.000000000484 -1229.34348732931 -0.000000000020 -1229.34348732934 -0.000000000039 -1229.34348733 17 1.224516852281e+03 -7.897195998518e+03 2.928298760653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11020399e-04 -1.21206181e-04 2.01102132e-04 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 8 8 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 -0.010579304 -0.026533566 -0.000177499 0.010571653 0.026536182 0.000170602 -0.010761427 0.005555828 -0.005947899 0.010755706 -0.005557380 0.005950076 0.001602594 0.002266950 0.010586187 -0.001608577 -0.002271774 -0.010579436 -0.002898416 0.003125542 0.003006833 0.002902832 -0.003124420 -0.003022807 0.003756531 0.009469639 0.004460800 -0.003750352 -0.009466727 -0.004461660 -0.000861283 0.002826227 0.002876036 0.000858407 -0.002827588 -0.002875849 -0.003919737 0.010044950 0.007250749 0.003914053 -0.010048869 -0.007249696 -0.000439391 0.004311631 0.000305442 0.000441130 -0.004309115 -0.000303603 -0.040025282 -0.004097359 0.019462820 0.040028955 0.004099083 -0.019461731 0.008082757 -0.006270071 -0.000700930 -0.008073886 0.006261248 0.000704263 0.006077599 -0.007410345 0.000030035 -0.006080729 0.007411528 -0.000029533 -0.004447094 0.011559071 0.004699589 0.004456080 -0.011558919 -0.004702143 0.000114097 -0.002623454 -0.001401030 -0.000121143 0.002622443 0.001398708 -0.008190348 0.010561691 0.000491598 0.008200346 -0.010550404 -0.000502551 0.002886305 -0.000720650 -0.001973314 -0.001505877 0.000115400 -0.003483255 0.001501363 -0.000117668 0.003488484 -0.002881481 0.000722009 0.001976970 -0.000079043 -0.001618219 0.000025632 -0.000379221 0.000155772 0.000154672 0.000373873 -0.000154825 -0.000149056 0.000076796 0.001615320 -0.000025443 -0.000494385 -0.001767464 -0.000049371 0.002091063 0.000209719 0.000276255 -0.002087229 -0.000207605 -0.000276688 0.000495335 0.001769614 0.000047103 0.000095560 0.000219707 0.000613238 -0.000099283 -0.000213970 -0.000614900 -0.003474629 0.003502236 -0.000362695 0.003475623 -0.003502043 0.000362053 0.010984304 -0.000416762 0.006086507 -0.010978545 0.000415131 -0.006082318 -0.001393974 -0.005029698 -0.005229613 0.001395172 0.005030984 0.005229534 -0.001770882 -0.005446805 -0.005993996 -0.001716049 -0.009083509 -0.000476478 0.004600061 -0.004075289 -0.007239945 -0.004604143 0.004069990 0.007241289 0.001713637 0.009081374 0.000482015 0.001769875 0.005445230 0.005995951 0.040028955 0.007495590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.35925148808 -1229.35930419277 -0.000052704694 -1229.35930217680 0.000002015967 -1229.35930480169 -0.000002624883 -1229.35930482883 -0.000000027147 -1229.35930484494 -0.000000016107 -1229.35930484545 -0.000000000508 -1229.35930484541 0.000000000036 -1229.35930484549 -0.000000000080 -1229.35930485 9 1.223187368096e+03 -7.837487181633e+03 2.899141839955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.788322 -18.788322 -18.759990 -18.759990 -9.982741 -9.982740 -9.958939 -9.958938 -9.948374 -9.948374 -9.912447 -9.912446 -9.908042 -9.906469 -9.903736 -9.903732 -9.899778 -9.899776 -9.898430 -9.898430 -9.897965 -9.897963 -9.897377 -9.897377 -9.895948 -9.895948 -9.893212 -9.893210 -0.963347 -0.963346 -0.928024 -0.927633 -0.783275 -0.782552 -0.740669 -0.737241 -0.708546 -0.698275 -0.679751 -0.675011 -0.670662 -0.660447 -0.644315 -0.623165 -0.621790 -0.584364 -0.570177 -0.552353 -0.548576 -0.538305 -0.536811 -0.512122 -0.495851 -0.477031 -0.467746 -0.466382 -0.463189 -0.442673 -0.440537 -0.423155 -0.421243 -0.410632 -0.409557 -0.408860 -0.404433 -0.393445 -0.392646 -0.385913 -0.385252 -0.367094 -0.366700 -0.361666 -0.357552 -0.356985 -0.356423 -0.348208 -0.343461 -0.336282 -0.335686 -0.325369 -0.324210 -0.309835 -0.307569 -0.298762 -0.293247 -0.291458 -0.288936 -0.284458 -0.278605 -0.274572 -0.272615 -0.269900 -0.266584 -0.242513 -0.229478 -0.223622 -0.215803 -0.213469 -0.212852 -0.187575 -0.184164 -0.041429 -0.032360 -0.032226 -0.021059 -0.005612 0.023476 0.046923 0.047035 0.055530 0.062412 0.087009 0.089879 0.092246 0.096307 0.096771 0.102796 0.103536 0.107132 0.115310 0.117610 0.120913 0.128424 0.131598 0.139291 0.142923 0.146192 0.148789 0.155428 0.155864 0.158150 0.159136 0.163649 0.167334 0.170283 0.170312 0.175552 0.176519 0.178462 0.186451 0.191263 0.193287 0.196381 0.198411 0.199391 0.203682 0.208669 0.214338 0.217010 0.220694 0.233268 0.233505 0.235281 0.235323 0.240790 0.249864 0.253940 0.257787 0.271389 0.272475 0.282529 0.285514 0.289115 0.293134 0.294515 0.298874 0.299890 0.306903 0.306970 0.308688 0.314599 0.317069 0.318994 0.321562 0.338125 0.339733 0.346935 0.353600 0.354680 0.362770 0.369225 0.374372 0.379228 0.379568 0.383860 0.391941 0.392534 0.397355 0.402684 0.408304 0.412105 0.419488 0.422183 0.424984 0.427017 0.427207 0.437617 0.438076 0.441740 0.449758 0.453076 0.461697 0.464218 0.469612 0.474624 0.476289 0.493824 0.497338 0.502088 0.520117 0.523516 0.537021 0.539950 0.542871 0.550293 0.563653 0.568611 0.571529 0.578206 0.598446 0.624870 0.627208 0.632380 0.638728 0.644845 0.649693 0.680516 0.692267 0.692296 0.696503 0.716812 0.728687 0.733348 0.750998 0.757740 0.768073 0.777279 0.783272 0.796480 0.799146 0.806459 0.816517 0.827386 0.828440 0.848052 0.867018 0.869473 0.875194 0.889356 0.890168 0.907325 0.923868 0.931265 0.935507 0.937339 0.952524 0.969129 0.975589 0.983984 0.985343 0.998614 1.012061 1.024657 1.026772 1.033868 1.047013 1.048853 1.054533 1.062262 1.085729 1.092344 1.093159 1.103551 1.118403 1.118864 1.125344 1.136836 1.147569 1.152941 1.163781 1.167598 1.188570 1.199563 1.201598 1.213581 1.234809 1.235017 1.270102 1.283542 1.309638 1.328966 1.343291 1.359396 1.371585 1.386252 1.421226 1.446555 1.461595 1.485827 1.502842 1.779448 1.788549 1.791281 1.797803 22.298797 22.356627 22.474141 22.515112 22.515233 22.538273 22.560921 22.575400 22.575786 22.601916 22.602225 22.630127 22.642837 22.673272 22.685497 22.693367 22.702120 22.723024 22.729304 22.745148 22.746267 22.809700 22.810155 22.941811 41.557100 41.562729 41.564962 41.567567 29.116507 29.116537 29.117413 29.117463 15.959681 15.959845 15.956651 15.956787 15.958342 15.958343 15.954628 15.954741 15.943860 15.956171 15.952649 15.953111 15.954147 15.954378 15.956882 15.956890 15.953808 15.953989 15.956390 15.956432 15.957672 15.957744 15.952939 15.953151 2.539074 2.539075 2.471903 2.480137 1.524627 1.514635 1.552573 1.495384 1.615016 1.601916 1.694577 1.645729 1.613813 1.602811 1.666166 1.628722 1.609569 1.585707 1.604941 1.428521 1.505714 1.487231 1.455983 1.459942 1.543004 1.706257 1.465604 1.251971 1.407888 1.319185 1.287261 1.528884 1.570103 1.119194 1.152663 1.147777 1.120107 1.274178 1.256423 1.256632 1.264535 1.211881 1.239698 1.157781 1.353372 1.391269 1.196440 1.439032 1.459006 1.403804 1.419686 1.165347 1.185172 1.744124 1.627294 1.305833 1.337808 1.490704 1.633502 1.531912 1.771169 1.890518 1.900273 1.566914 1.543115 1.664011 1.422230 2.227486 2.117820 1.204068 1.193796 1.716801 1.689233 1.629644 1.385566 1.462418 1.687681 1.717211 1.661340 1.881252 1.891665 1.483331 1.356739 1.360238 1.178835 1.208460 1.295104 1.750450 1.250285 1.493833 1.230523 1.261280 1.457073 1.525927 1.666763 1.196778 1.325619 1.410290 1.316246 1.352595 1.358771 1.530943 1.450093 1.287371 1.462231 1.639561 1.179835 1.181504 1.337838 1.169081 1.393405 1.740457 1.373070 1.623506 1.794021 1.481856 1.546954 1.719430 1.191553 1.579039 1.708474 1.588495 1.146622 1.128214 1.269134 1.266194 1.666693 1.366768 1.630013 1.654650 1.440208 1.442458 1.451113 1.524217 1.733133 1.420603 1.511995 1.619196 1.649387 1.513306 1.899796 1.329767 1.736039 1.791801 1.635116 1.501492 1.529118 1.617675 1.912120 1.467335 1.749630 1.577037 1.472942 1.703214 2.167973 2.362227 1.697319 2.053408 2.083351 1.964839 1.698979 1.640726 1.888967 1.757533 2.085691 1.784566 1.840473 2.319886 1.999876 2.049597 1.777193 2.515578 2.202100 2.095056 1.802106 1.789956 2.011430 2.142853 2.289656 2.024440 2.117994 1.848676 2.002564 1.810199 2.058584 1.893358 1.648571 2.142221 1.947129 2.441592 2.204098 1.951489 2.500177 3.162330 3.187854 2.477146 2.360621 2.245283 1.835641 1.886138 2.276894 2.100289 2.131830 2.376473 2.449182 2.356943 2.233888 2.435538 2.465808 2.454186 2.702708 2.658803 2.464756 2.580278 2.667616 2.432629 2.685155 2.685928 2.708671 2.834194 3.011464 3.134323 2.478451 2.896910 3.702330 3.055339 2.720430 2.839339 2.816399 3.056308 2.907692 2.967185 2.918622 2.888412 2.951612 2.830341 3.004546 2.535194 2.514985 2.643030 2.622893 2.714049 2.951726 2.757893 2.878080 2.707364 2.695077 2.759973 2.685666 2.778554 2.863087 2.779378 2.862751 2.764692 2.856885 2.682451 2.668752 2.939257 2.881961 2.961560 2.941111 3.066378 3.270163 2.966823 2.852572 2.835071 3.144444 3.210541 3.049398 2.945669 2.988465 3.229523 5.056946 5.131052 5.328985 5.380203 57.407675 57.408658 57.383679 57.390653 57.390997 57.418003 57.412694 57.405745 57.407426 57.408802 57.409938 57.410807 57.399861 57.377873 57.379221 57.391529 57.396181 57.392053 57.397918 57.398156 57.397780 57.387286 57.387907 57.458047 105.845137 105.842052 105.841346 105.844475 1.223187368096D+03 PT5312.400S 2017-12-15T05:44:17.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13232 0.85941 0.94321 0.92225 1.15900 1.03524 1.25976 0.36528 0.31947 0.45394 1.13232 0.85941 0.94321 0.92225 1.15898 1.03523 1.25979 0.36526 0.31946 0.45396 1.13228 0.85939 0.94321 0.89086 1.15921 1.18824 1.10461 0.34704 0.37049 0.26615 1.13228 0.85939 0.94321 0.89086 1.15916 1.18832 1.10459 0.34701 0.37053 0.26614 1.17437 0.81372 0.74412 0.56995 0.90020 0.75140 0.90894 0.07673 -0.04722 0.04929 1.17437 0.81372 0.74412 0.56994 0.90020 0.75140 0.90894 0.07671 -0.04722 0.04928 1.17428 0.81414 0.72289 0.66145 0.92940 0.87611 0.86510 0.21612 0.10314 0.15063 1.17428 0.81414 0.72289 0.66146 0.92940 0.87611 0.86510 0.21612 0.10314 0.15064 1.17425 0.81423 0.72010 0.63591 0.88094 0.87715 0.91375 0.11445 0.11753 0.20026 1.17425 0.81423 0.72010 0.63591 0.88094 0.87715 0.91375 0.11446 0.11753 0.20026 1.17427 0.81375 0.74646 0.42299 0.85582 0.90111 0.87354 -0.03757 -0.03275 0.02515 1.17427 0.81375 0.74646 0.42300 0.85583 0.90110 0.87354 -0.03759 -0.03275 0.02516 1.17422 0.81418 0.72160 0.65273 0.89092 0.90245 0.89653 0.13974 0.18800 0.16593 1.17422 0.81418 0.72160 0.65273 0.89092 0.90244 0.89654 0.13975 0.18799 0.16593 1.17436 0.81379 0.75493 0.40345 0.86823 0.87416 0.85827 -0.04298 -0.02085 0.02446 1.17436 0.81379 0.75493 0.40346 0.86825 0.87416 0.85825 -0.04301 -0.02083 0.02450 1.17446 0.81343 0.75039 0.28386 0.92521 0.80908 0.84943 0.06184 0.23517 0.12841 1.17446 0.81343 0.75039 0.28387 0.92521 0.80908 0.84943 0.06184 0.23518 0.12843 1.17435 0.81393 0.75179 0.55573 0.87275 0.90489 0.84856 0.15713 0.18487 0.07836 1.17435 0.81393 0.75179 0.55573 0.87278 0.90487 0.84855 0.15712 0.18487 0.07839 1.17427 0.81397 0.74333 0.57509 0.89246 0.89552 0.87067 0.19519 0.22841 0.15116 1.17427 0.81397 0.74333 0.57509 0.89248 0.89551 0.87066 0.19517 0.22839 0.15117 1.17444 0.81394 0.77853 0.30199 0.79192 0.92877 0.82871 0.05116 -0.01900 0.02092 1.17444 0.81394 0.77853 0.30199 0.79191 0.92876 0.82873 0.05111 -0.01899 0.02097 1.17425 0.81408 0.74230 0.53288 0.88074 0.89168 0.89356 0.12199 0.15653 0.19812 1.17425 0.81408 0.74230 0.53288 0.88077 0.89167 0.89355 0.12194 0.15655 0.19814 1.17432 0.81428 0.75152 0.67899 0.96017 0.86769 0.82459 0.20340 0.14122 0.12295 1.17432 0.81428 0.75152 0.67899 0.96019 0.86772 0.82453 0.20340 0.14124 0.12293 0.51431 0.27217 0.50940 0.25653 0.50939 0.25654 0.51431 0.27217 0.51254 0.25515 0.51476 0.27545 0.51476 0.27546 0.51255 0.25514 0.51274 0.26227 0.51000 0.26426 0.51001 0.26426 0.51273 0.26227 0.51349 0.22174 0.51349 0.22174 0.51583 0.21929 0.51583 0.21930 0.49313 0.16840 0.49313 0.16840 0.52021 0.23344 0.52021 0.23343 0.51454 0.24294 0.51706 0.25971 0.51741 0.26127 0.51741 0.26127 0.51706 0.25971 0.51454 0.24294 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 O O 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 -0.449878 -0.449874 -0.261486 -0.261487 0.058511 0.058531 -0.513270 -0.513275 -0.448582 -0.448587 0.257224 0.257238 -0.546297 -0.546284 0.292176 0.292137 -0.031286 -0.031329 -0.342370 -0.342375 -0.540082 -0.540051 0.328622 0.328623 -0.406124 -0.406125 -0.539125 -0.539126 0.213522 0.234074 0.234071 0.213522 0.232310 0.209789 0.209786 0.232312 0.224998 0.225734 0.225738 0.224996 0.264775 0.264772 0.264878 0.264877 0.338470 0.338471 0.246350 0.246352 0.242524 0.223233 0.221321 0.221319 0.223233 0.242524 0.00000 -9.98274 -9.95894 -9.95894 -9.94837 -9.94837 -9.91245 -9.91245 -9.90804 -9.90647 -9.90374 -9.90373 -9.89978 -9.89978 -9.89843 -9.89843 -9.89796 -9.89796 -9.89738 -9.89738 -9.89595 -9.89595 -9.89321 -9.89321 -0.96335 -0.96335 -0.92802 -0.92763 -0.78327 -0.78255 -0.74067 -0.73724 -0.70855 -0.69828 -0.67975 -0.67501 -0.67066 -0.66045 -0.64432 -0.62316 -0.62179 -0.58436 -0.57018 -0.55235 -0.54858 -0.53831 -0.53681 -0.51212 -0.49585 -0.47703 -0.46775 -0.46638 -0.46319 -0.44267 -0.44054 -0.42316 -0.42124 -0.41063 -0.40956 -0.40886 -0.40443 -0.39345 -0.39265 -0.38591 -0.38525 -0.36709 -0.36670 -0.36167 -0.35755 -0.35698 -0.35642 -0.34821 -0.34346 -0.33628 -0.33569 -0.32537 -0.32421 -0.30983 -0.30757 -0.29876 -0.29325 -0.29146 -0.28894 -0.28446 -0.27860 -0.27457 -0.27261 -0.26990 -0.26658 -0.24251 -0.22948 -0.22362 -0.21580 -0.21347 -0.21285 -0.18758 -0.18416 -0.04143 -0.03236 -0.03223 -0.02106 -0.00561 0.02348 0.04692 0.04704 0.05553 0.06241 0.08701 0.08988 0.09225 0.09631 0.09677 0.10280 0.10354 0.10713 0.11531 0.11761 0.12091 0.12842 0.13160 0.13929 0.14292 0.14619 0.14879 0.15543 0.15586 0.15815 0.15914 0.16365 0.16733 0.17028 0.17031 0.17555 0.17652 0.17846 0.18645 0.19126 0.19329 0.19638 0.19841 0.19939 0.20368 0.20867 0.21434 0.21701 0.22069 0.23327 0.23351 0.23528 0.23532 0.24079 0.24986 0.25394 0.25779 0.27139 0.27247 0.28253 0.28551 0.28911 0.29313 0.29451 0.29887 0.29989 0.30690 0.30697 0.30869 0.31460 0.31707 0.31899 0.32156 0.33813 0.33973 0.34694 0.35360 0.35468 0.36277 0.36923 0.37437 0.37923 0.37957 0.38386 0.39194 0.39253 0.39735 0.40268 0.40830 0.41211 0.41949 0.42218 0.42498 0.42702 0.42721 0.43762 0.43808 0.44174 0.44976 0.45308 0.46170 0.46422 0.46961 0.47462 0.47629 0.49382 0.49734 0.50209 0.52012 0.52352 0.53702 0.53995 0.54287 0.55029 0.56365 0.56861 0.57153 0.57821 0.59845 0.62487 0.62721 0.63238 0.63873 0.64485 0.64969 0.68052 0.69227 0.69230 0.69650 0.71681 0.72869 0.73335 0.75100 0.75774 0.76807 0.77728 0.78327 0.79648 0.79915 0.80646 0.81652 0.82739 0.82844 0.84805 0.86702 0.86947 0.87519 0.88936 0.89017 0.90732 0.92387 0.93126 0.93551 0.93734 0.95252 0.96913 0.97559 0.98398 0.98534 0.99861 1.01206 1.02466 1.02677 1.03387 1.04701 1.04885 1.05453 1.06226 1.08573 1.09234 1.09316 1.10355 1.11840 1.11886 1.12534 1.13684 1.14757 1.15294 1.16378 1.16760 1.18857 1.19956 1.20160 1.21358 1.23481 1.23502 1.27010 1.28354 1.30964 1.32897 1.34329 1.35940 1.37159 1.38625 1.42123 1.44656 1.46160 1.48583 1.50284 1.77945 1.78855 1.79128 1.79780 22.29880 22.35663 22.47414 22.51511 22.51523 22.53827 22.56092 22.57540 22.57579 22.60192 22.60223 22.63013 22.64284 22.67327 22.68550 22.69337 22.70212 22.72302 22.72930 22.74515 22.74627 22.80970 22.81015 22.94181 41.55710 41.56273 41.56496 41.56757 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 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0.88664 0.12413 0.14692 0.19433 1.17435 0.81432 0.74827 0.68562 0.95922 0.85456 0.82111 0.20975 0.14227 0.12695 1.17435 0.81432 0.74827 0.68562 0.95922 0.85457 0.82111 0.20975 0.14228 0.12694 0.51346 0.27636 0.51012 0.25693 0.51012 0.25693 0.51346 0.27636 0.51272 0.25261 0.51442 0.27633 0.51442 0.27633 0.51272 0.25261 0.51365 0.25945 0.51085 0.26378 0.51085 0.26378 0.51365 0.25945 0.51307 0.22275 0.51307 0.22275 0.51231 0.23167 0.51231 0.23167 0.48723 0.17367 0.48723 0.17367 0.51586 0.24434 0.51586 0.24434 0.51322 0.24336 0.51179 0.26683 0.51194 0.26865 0.51194 0.26865 0.51179 0.26683 0.51322 0.24336 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 O O 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 -0.450030 -0.450030 -0.268221 -0.268221 0.030635 0.030636 -0.492459 -0.492458 -0.439988 -0.439988 0.273410 0.273407 -0.544266 -0.544264 0.288796 0.288795 -0.031374 -0.031374 -0.357778 -0.357779 -0.528505 -0.528503 0.319607 0.319607 -0.386008 -0.386008 -0.536426 -0.536426 0.210177 0.232945 0.232945 0.210177 0.234669 0.209253 0.209253 0.234669 0.226900 0.225363 0.225363 0.226900 0.264179 0.264180 0.256017 0.256017 0.339099 0.339099 0.239801 0.239801 0.243413 0.221380 0.219409 0.219409 0.221380 0.243413 0.00000 -1.92238962e-05 -1.30989145e-05 1.84500315e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0001 -163.4020 -161.0759 -140.5015 1.7878 17.1195 16.1849 -8.4089 -6.0827 14.4916 1.7878 17.1195 16.1849 3.8098 -0.7934 45.0863 1.2594 -0.2970 17.2126 -2.5678 -3.6939 17.2821 -0.2900 -15236.6600 -1515.6695 -3155.6946 617.2855 -849.0846 66.6274 -340.2854 -1221.9789 -241.2571 -2755.5737 -2392.7958 -808.7928 384.6862 -518.1654 261.4447 0 -1229.3593048 5.55E-9 3.786E-5 -6.2517929,-4.522364,10.7741569,1.3291487,12.7279564,12.0330974 C01 [X(C24H26O4)] -0.0000192 -0.0000131 0.0000185 @ -0.000006348 -0.000039159 0.000034911 0.000006387 0.000039001 -0.000034869 0.000080748 -0.000040349 0.000078257 -0.000081149 0.000039954 -0.000077769 0.000006595 -0.000020910 0.000004448 -0.000006407 0.000021275 -0.000004522 -0.000023967 0.000103403 -0.000058959 0.000023828 -0.000103284 0.000059163 -0.000039622 -0.000100365 0.000001741 0.000039367 0.000100183 -0.000001709 0.000004969 0.000011219 0.000002614 -0.000004975 -0.000011341 -0.000002593 0.000071776 -0.000052660 -0.000055605 -0.000071696 0.000052727 0.000055802 -0.000070125 0.000019329 -0.000035170 0.000070285 -0.000019342 0.000035244 -0.000101003 -0.000015097 0.000063067 0.000101064 0.000014957 -0.000063121 0.000039299 -0.000011929 0.000026617 -0.000039502 0.000011744 -0.000026927 0.000033270 0.000048452 0.000073404 -0.000033301 -0.000048480 -0.000073528 -0.000086245 -0.000014336 -0.000105857 0.000086408 0.000014751 0.000105589 0.000010260 0.000013732 0.000003585 -0.000010323 -0.000013762 -0.000003464 0.000006695 -0.000043006 -0.000037510 -0.000006369 0.000043247 0.000037220 0.000025884 -0.000003098 0.000012244 -0.000003126 -0.000004419 0.000006577 0.000003129 0.000004346 -0.000006596 -0.000025873 0.000003100 -0.000012216 0.000015007 0.000021621 -0.000012152 0.000002356 0.000007297 0.000007772 -0.000002300 -0.000007214 -0.000007825 -0.000014929 -0.000021590 0.000012104 -0.000026631 0.000007503 0.000016389 -0.000015925 0.000005794 0.000022357 0.000015844 -0.000005778 -0.000022470 0.000026690 -0.000007460 -0.000016400 0.000003013 -0.000011270 -0.000012422 -0.000002974 0.000011275 0.000012500 -0.000008424 -0.000014955 -0.000022069 0.000008436 0.000014968 0.000022086 -0.000004771 0.000005210 -0.000009989 0.000004783 -0.000005178 0.000009950 -0.000008724 -0.000023560 -0.000008632 0.000008715 0.000023526 0.000008651 -0.000006327 -0.000009291 -0.000008133 -0.000006808 -0.000013868 0.000014309 0.000010305 -0.000001460 -0.000001248 -0.000010282 0.000001391 0.000001341 0.000006684 0.000013873 -0.000014321 0.000006330 0.000009283 0.000008131 352.25439999999975 AuxInfo=1/0/N:27,28,9,10,13,14,25,26,19,20,7,8,17,18,21,22,15,16,23,24,11,12,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOOOCCCCCCC3C3CCC3C3C2C2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s5;s6s17;s11;s12;s15;s16;s3s21;s4s22;s19s23;s20s24;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s1;s2;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000232878 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:27,28,9,10,13,14,25,26,19,20,7,8,17,18,21,22,15,16,23,24,11,12,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOOOCCCCCCC3C3CCC3C3C2C2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s5;s6s17;s11;s12;s15;s16;s3s21;s4s22;s19s23;s20s24;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s1;s2;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26716.inp" -scrdir="/scratch/" chk=000232878-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 000232878 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000087 0.064041 0.023495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.389434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2485.7987090856 332 776 332 101 101 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 C24H26O4 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 0 352.25439999999975 AuxInfo=1/0/N:27,28,9,10,13,14,25,26,19,20,7,8,17,18,21,22,15,16,23,24,11,12,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOOOCCCCCCC3C3CCC3C3C2C2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s5;s6s17;s11;s12;s15;s16;s3s21;s4s22;s19s23;s20s24;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s1;s2;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3581775 0.0754368 0.0689542 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= 24310 NPrTT= 123922 LenC2= 19293 LenP2D= 58409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.46D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1228.90635144753 -1229.03658593815 -0.130234490623 -1229.32161432859 -0.285028390442 -1229.34007714089 -0.018462812295 -1229.35774439369 -0.017667252804 -1229.35949127158 -0.001746877888 -1229.35961043215 -0.000119160568 -1229.35962418887 -0.000013756722 -1229.35931513126 0.000309057605 -1229.35933227230 -0.000017141041 -1229.35933101620 0.000001256104 -1229.35933259596 -0.000001579757 -1229.35933261765 -0.000000021696 -1229.35933261824 -0.000000000583 -1229.35933261831 -0.000000000072 -1229.35933261834 -0.000000000036 -1229.35933262 16 1.223187340238e+03 -7.837487614252e+03 2.899142232310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 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= 939523220 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= 660000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.79D+02 1.08D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.73D+02 2.11D+00. 162 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 7.10D-01 6.35D-02. 162 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 3.81D-04 1.55D-03. 96 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 4.46D-08 1.16D-05. 11 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 4.75D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.13D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 758 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.552 -35.018 265.085 24.220 20.190 197.216 581.233 -42.611 478.010 58.869 56.293 386.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10367.200S 2017-12-15T06:27:52.000+01:00 -18.78832 -18.78832 -18.75999 -18.75999 -9.98275 -9.98275 -9.95893 -9.95893 -9.94838 -9.94837 -9.91244 -9.91244 -9.90805 -9.90648 -9.90373 -9.90373 -9.89977 -9.89977 -9.89843 -9.89843 -9.89796 -9.89796 -9.89737 -9.89737 -9.89595 -9.89595 -9.89321 -9.89320 -0.96334 -0.96334 -0.92802 -0.92763 -0.78327 -0.78255 -0.74067 -0.73724 -0.70855 -0.69828 -0.67975 -0.67501 -0.67066 -0.66045 -0.64432 -0.62316 -0.62179 -0.58436 -0.57018 -0.55235 -0.54857 -0.53831 -0.53681 -0.51212 -0.49585 -0.47703 -0.46774 -0.46638 -0.46319 -0.44268 -0.44054 -0.42315 -0.42124 -0.41063 -0.40955 -0.40886 -0.40443 -0.39345 -0.39265 -0.38591 -0.38525 -0.36709 -0.36670 -0.36167 -0.35755 -0.35698 -0.35642 -0.34821 -0.34346 -0.33628 -0.33568 -0.32537 -0.32421 -0.30983 -0.30757 -0.29876 -0.29325 -0.29146 -0.28894 -0.28446 -0.27860 -0.27457 -0.27261 -0.26990 -0.26658 -0.24251 -0.22948 -0.22362 -0.21580 -0.21346 -0.21284 -0.18757 -0.18416 -0.04143 -0.03235 -0.03222 -0.02105 -0.00561 0.02346 0.04693 0.04704 0.05553 0.06241 0.08702 0.08988 0.09225 0.09631 0.09677 0.10279 0.10353 0.10714 0.11531 0.11761 0.12091 0.12843 0.13160 0.13929 0.14291 0.14619 0.14879 0.15543 0.15586 0.15815 0.15913 0.16365 0.16734 0.17029 0.17032 0.17556 0.17652 0.17847 0.18645 0.19128 0.19329 0.19638 0.19841 0.19940 0.20368 0.20866 0.21434 0.21701 0.22067 0.23329 0.23353 0.23529 0.23533 0.24079 0.24985 0.25393 0.25777 0.27141 0.27244 0.28253 0.28551 0.28914 0.29315 0.29449 0.29888 0.29988 0.30690 0.30699 0.30868 0.31459 0.31709 0.31898 0.32155 0.33815 0.33974 0.34695 0.35364 0.35472 0.36275 0.36921 0.37436 0.37924 0.37958 0.38386 0.39196 0.39255 0.39737 0.40270 0.40835 0.41209 0.41954 0.42223 0.42500 0.42705 0.42723 0.43766 0.43808 0.44175 0.44976 0.45311 0.46170 0.46425 0.46966 0.47460 0.47628 0.49383 0.49735 0.50209 0.52013 0.52348 0.53702 0.53998 0.54290 0.55030 0.56368 0.56863 0.57152 0.57822 0.59842 0.62487 0.62722 0.63239 0.63873 0.64484 0.64972 0.68056 0.69229 0.69229 0.69651 0.71681 0.72871 0.73337 0.75100 0.75774 0.76806 0.77729 0.78326 0.79648 0.79916 0.80645 0.81654 0.82736 0.82845 0.84804 0.86700 0.86949 0.87521 0.88936 0.89017 0.90731 0.92386 0.93126 0.93551 0.93732 0.95252 0.96915 0.97560 0.98400 0.98535 0.99862 1.01206 1.02466 1.02677 1.03386 1.04702 1.04886 1.05455 1.06227 1.08574 1.09237 1.09317 1.10356 1.11840 1.11886 1.12535 1.13682 1.14757 1.15292 1.16378 1.16760 1.18858 1.19955 1.20161 1.21360 1.23481 1.23502 1.27009 1.28353 1.30963 1.32894 1.34329 1.35942 1.37158 1.38623 1.42121 1.44654 1.46160 1.48584 1.50284 1.77945 1.78855 1.79132 1.79785 22.29880 22.35663 22.47414 22.51510 22.51523 22.53828 22.56092 22.57540 22.57579 22.60192 22.60223 22.63013 22.64284 22.67327 22.68550 22.69337 22.70212 22.72303 22.72931 22.74515 22.74627 22.80970 22.81016 22.94180 41.55710 41.56273 41.56497 41.56757 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 O O 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 -0.450062 -0.450062 -0.268261 -0.268262 0.030444 0.030445 -0.492047 -0.492046 -0.439997 -0.439998 0.273310 0.273307 -0.544444 -0.544443 0.288946 0.288945 -0.031281 -0.031280 -0.357898 -0.357899 -0.528538 -0.528536 0.319647 0.319646 -0.385990 -0.385990 -0.536443 -0.536443 0.210151 0.232869 0.232869 0.210151 0.234647 0.209232 0.209232 0.234647 0.226950 0.225395 0.225396 0.226950 0.264205 0.264206 0.256046 0.256045 0.339121 0.339121 0.239791 0.239792 0.243407 0.221389 0.219411 0.219411 0.221389 0.243407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.110941 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