Gaussian 09 GINC-KIMIK2025 CBGUSER 000191846 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.25099999999975 0 1 AuxInfo=1/0/N:26,23,18,8,11,16,7,13,24,25,14,5,19,21,22,20,17,15,10,6,12,9,27,4,1,2,3/CRV:9.3,10.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:60OOO1NCC3CCC3C3CC3CCCCC3CC3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s4s6;s6;s8;s4s10;s11;;s1s14;s14;s9;s16;s10;s15s17;s12;s13;s18;s19;s21s24;s23;s2s3s22;s5;s5;s7;s7;s8;s8;s11;s11;s4;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s19;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18024.inp" -scrdir="/scratch/" chk=000191846.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 000191846 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 26 26 26 15 59 27 60 27 9 12 36 6 7 28 29 9 10 8 30 31 11 32 33 17 12 19 13 34 35 21 22 37 38 15 16 39 40 20 41 18 42 43 20 44 23 45 46 24 48 47 25 49 27 50 51 26 52 53 25 54 55 56 57 58 1.4492 0.9738 1.3808 0.9933 1.2074 1.4179 1.4013 1.0013 1.4857 1.5392 1.1105 1.1094 1.3965 1.441 1.5324 1.1071 1.1082 1.5342 1.1178 1.1065 1.453 1.4374 1.4085 1.533 1.1075 1.1076 1.411 1.5327 1.1109 1.1086 1.5392 1.5313 1.1069 1.1097 1.5044 1.114 1.534 1.1088 1.1093 1.3379 1.0978 1.5349 1.107 1.1067 1.3835 1.0875 1.0915 1.3825 1.0843 1.4976 1.1129 1.1133 1.5257 1.1174 1.1078 1.4209 1.0877 1.0893 1.0963 1.0955 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 15 27 9 9 12 6 6 6 7 7 28 5 5 9 5 5 5 8 8 30 7 7 7 11 11 32 4 4 6 6 6 12 8 8 8 13 13 34 4 4 10 11 11 11 22 22 37 15 15 15 16 16 39 1 1 1 14 14 20 14 14 14 18 18 42 9 9 20 16 16 16 23 23 45 10 10 24 15 15 17 12 12 25 13 13 13 27 27 50 18 18 18 26 26 52 19 19 25 21 21 24 23 23 23 56 56 57 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 59 60 12 36 36 7 28 29 28 29 29 9 10 10 8 30 31 30 31 31 11 32 33 32 33 33 6 17 17 12 19 19 13 34 35 34 35 35 10 21 21 22 37 38 37 38 38 16 39 40 39 40 40 14 20 41 20 41 41 18 42 43 42 43 43 20 44 44 23 45 46 45 46 46 24 48 48 17 47 47 25 49 49 27 50 51 50 51 51 26 52 53 52 53 53 25 54 54 24 55 55 56 57 58 57 58 58 3 22 22 110.7912 112.8609 108.4088 125.2296 126.3002 111.0981 109.8922 110.2925 110.1954 109.892 105.3168 126.1687 126.335 107.4902 111.5723 109.2884 109.7334 110.6614 109.9497 105.4526 111.4913 109.4616 110.2315 109.596 110.0004 105.9038 109.0889 122.9113 127.9998 107.2225 133.8532 118.9242 111.0933 109.8373 109.7812 110.0778 110.1428 105.7726 107.7863 130.2161 121.997 111.2613 110.3136 110.1801 109.6847 109.8113 105.4282 113.5521 109.2682 108.8116 110.0048 109.4937 105.3819 108.761 103.1688 107.5285 113.1668 111.432 112.2481 113.1045 108.7566 109.8487 109.5141 109.9745 105.3427 125.1974 113.5409 121.2406 111.3084 110.0104 110.2547 109.7335 109.7167 105.6633 118.8836 119.7245 121.3919 122.5027 113.6966 123.8007 117.1746 120.9169 121.9084 111.1203 110.9757 110.772 110.1853 108.6773 104.9141 111.8709 109.9421 109.9094 109.5863 109.6811 105.6627 121.3953 120.1451 118.4596 121.6246 119.9013 118.4741 111.6569 111.8393 111.149 107.3852 107.1062 107.4561 119.3456 109.4366 131.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 59 59 59 60 60 12 12 36 36 9 9 36 36 7 7 28 28 29 29 6 6 6 28 28 28 29 29 29 5 5 10 10 5 5 9 9 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 6 6 6 6 19 19 6 6 12 12 8 8 8 34 34 34 35 35 35 4 4 10 10 11 11 11 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 15 15 15 39 39 39 40 40 40 1 1 14 14 41 41 14 14 14 42 42 42 43 43 43 9 9 44 44 16 16 16 45 45 45 46 46 46 10 10 48 48 12 12 49 49 13 13 50 50 51 51 18 18 18 52 52 52 53 53 53 19 19 54 54 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 15 15 15 27 27 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 13 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 25 25 25 25 14 20 41 3 22 6 17 6 17 10 21 10 21 9 10 9 10 9 10 8 30 31 8 30 31 8 30 31 4 17 4 17 12 19 12 19 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 20 44 20 44 4 21 4 21 24 48 24 48 22 37 38 22 37 38 22 37 38 25 49 25 49 27 50 51 27 50 51 27 50 51 1 20 41 1 20 41 1 20 41 18 42 43 18 42 43 18 42 43 17 47 17 47 17 47 23 45 46 23 45 46 23 45 46 15 47 15 47 26 52 53 26 52 53 26 52 53 25 54 25 54 24 55 24 55 2 3 2 3 2 3 56 57 58 56 57 58 56 57 58 21 55 21 55 -59.4565 -179.8662 61.3389 -0.2257 179.1026 0.2334 -179.7431 177.5285 -2.448 -0.5109 179.7711 -177.7693 2.5127 -80.9075 98.0743 41.3087 -139.7095 156.986 -24.0322 164.3364 -72.956 42.2222 42.2963 165.004 -79.8178 -73.3247 49.3829 164.5612 179.2788 -0.7462 0.1388 -179.8862 -179.586 0.4634 -0.4478 179.6016 173.2846 -65.2878 50.8142 51.3661 172.7936 -71.1044 -64.7258 56.7017 172.8037 176.6079 54.5809 -61.3213 55.2585 -66.7686 177.3292 -60.789 177.184 61.2818 -27.0064 154.6539 153.0218 -25.3179 0.5912 -179.6628 -179.4495 0.2965 179.7506 -0.2992 -0.1955 179.7547 179.0029 -59.0285 56.9656 -59.1101 62.8585 178.8527 57.1426 179.1111 -64.8947 179.485 -0.4853 -0.1983 179.8314 174.3235 -62.7033 53.4143 51.9908 174.964 -68.9184 -63.4256 59.5475 175.6651 179.4928 -66.4871 61.1307 56.283 170.3031 -62.0791 -58.2948 55.7253 -176.6569 -66.8433 171.2584 56.445 55.9619 -65.9364 179.2502 171.3232 49.4249 -65.3885 -154.3229 25.6667 88.3288 -91.6817 -38.8613 141.1283 -179.0591 -57.2052 58.9404 -57.5866 64.2673 -179.5871 57.7221 179.5759 -64.2784 -178.7256 1.2859 -0.5059 179.5056 -179.1203 -57.121 58.7826 58.8653 -179.1354 -63.2318 -56.8085 65.1908 -178.9056 0.0124 -179.9715 -179.9369 0.0792 0.0074 -179.9873 179.9774 -0.0173 156.0942 -24.6841 32.6675 -148.1109 -81.7719 97.4498 -59.4652 60.8981 -178.9997 178.3318 -61.305 58.7972 62.7626 -176.8742 -56.772 0.0865 -179.9187 -179.9294 0.0654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 360 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 20988 LenP2D= 62465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.84D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00154 0.00273 0.00305 0.00309 0.00328 0.00347 0.00362 0.00393 0.00419 0.00459 0.00502 0.00518 0.00838 0.01245 0.01368 0.01662 0.01724 0.01769 0.01790 0.01881 0.01945 0.01967 0.02027 0.02073 0.02134 0.02144 0.02199 0.02510 0.02593 0.02732 0.03158 0.03406 0.03458 0.03498 0.03515 0.03532 0.03559 0.03581 0.03761 0.03877 0.04416 0.04555 0.04766 0.04772 0.04790 0.04800 0.04808 0.04820 0.04833 0.04903 0.05241 0.05479 0.05495 0.05559 0.05641 0.06410 0.08193 0.08259 0.08363 0.08383 0.08396 0.08422 0.08516 0.08722 0.08870 0.09543 0.09787 0.12136 0.12235 0.12266 0.12297 0.12315 0.12440 0.12517 0.12695 0.13006 0.13263 0.15406 0.15912 0.15948 0.15997 0.15998 0.16000 0.16001 0.16004 0.16017 0.16027 0.16089 0.16295 0.17641 0.20123 0.21475 0.21737 0.21834 0.21924 0.21932 0.21965 0.21982 0.22005 0.22138 0.22556 0.22845 0.23383 0.23505 0.24103 0.24493 0.24647 0.24781 0.24994 0.25873 0.26540 0.28776 0.28874 0.29041 0.29105 0.29149 0.29206 0.29263 0.29566 0.29862 0.31803 0.31855 0.31915 0.32127 0.32210 0.32278 0.32487 0.32530 0.32552 0.32652 0.32671 0.32705 0.32735 0.32760 0.32791 0.32822 0.32848 0.32876 0.32920 0.32922 0.32958 0.33014 0.33125 0.33329 0.33920 0.34070 0.34085 0.34184 0.34564 0.34622 0.34934 0.35091 0.35198 0.35383 0.35543 0.37173 0.37694 0.39572 0.40489 0.41169 0.41535 0.42156 0.43790 0.44393 0.47187 0.47278 0.47773 0.48083 0.48876 0.49224 0.52474 0.58541 0.96068 RFO step: Lambda=-1.70461870D-08. 1 2 0.00095932 0.00000078 0.00000035 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.80500 1.87474 2.65876 1.88211 2.36246 2.66802 2.63820 1.92252 2.85174 2.94059 2.09433 2.09382 2.66571 2.73644 2.91842 2.09456 2.09618 2.92025 2.09878 2.09757 2.74442 2.72631 2.68593 2.91836 2.09887 2.09779 2.66777 2.91085 2.09193 2.09168 2.94063 2.92376 2.10277 2.09395 2.84715 2.09875 2.92398 2.09573 2.09407 2.58235 2.07597 2.92165 2.09857 2.09649 2.66088 2.07139 2.07890 2.66542 2.07065 2.86438 2.09358 2.09417 2.91718 2.09765 2.09636 2.69733 2.07061 2.07085 2.09051 2.09168 2.09023 1.89311 1.90251 1.91387 2.17404 2.19168 1.97246 1.92969 1.91409 1.89369 1.89889 1.85076 2.20671 2.20731 1.86694 1.97479 1.90341 1.89779 1.91931 1.91026 1.85429 1.96970 1.90728 1.91296 1.90592 1.90998 1.85442 1.89595 2.15117 2.23591 1.87738 2.33011 2.07570 1.97297 1.90304 1.90529 1.90938 1.91446 1.85494 1.87058 2.27794 2.13467 1.95506 1.91649 1.91986 1.90900 1.90976 1.85073 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0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00006 -0.00005 -0.00002 -0.00001 -0.00003 0.00006 -0.00009 0.00004 0.00003 0.00008 -0.00008 0.00004 -0.00007 -0.00001 0.00003 -0.00005 -0.00001 0.00007 -0.00005 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00004 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00005 -0.00006 0.00000 -0.00115 -0.00102 -0.00107 -0.00001 0.00005 0.00028 0.00024 -0.00088 -0.00092 -0.00028 -0.00010 0.00090 0.00108 -0.00080 -0.00101 -0.00083 -0.00104 -0.00080 -0.00102 -0.00085 -0.00088 -0.00091 -0.00083 -0.00085 -0.00089 -0.00088 -0.00091 -0.00094 -0.00035 -0.00030 -0.00017 -0.00012 0.00017 0.00016 0.00000 -0.00002 0.00040 0.00036 0.00038 0.00042 0.00038 0.00040 0.00044 0.00040 0.00042 0.00058 0.00059 0.00061 0.00064 0.00065 0.00067 0.00065 0.00066 0.00068 -0.00039 -0.00048 -0.00045 -0.00053 0.00017 0.00001 0.00018 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00022 0.00023 0.00020 0.00020 0.00021 0.00019 0.00020 0.00021 0.00019 -0.00020 -0.00017 0.00000 0.00004 -0.00018 -0.00019 -0.00021 -0.00021 -0.00022 -0.00024 -0.00018 -0.00020 -0.00021 0.00041 0.00031 0.00032 0.00028 0.00019 0.00019 0.00032 0.00022 0.00023 -0.00004 0.00005 0.00004 0.00007 0.00016 0.00015 0.00006 0.00015 0.00014 0.00014 0.00010 0.00022 0.00018 0.00020 0.00017 0.00038 0.00035 0.00041 0.00028 0.00026 0.00031 0.00027 0.00025 0.00031 -0.00020 -0.00016 -0.00011 -0.00007 0.00003 0.00003 0.00000 0.00005 0.00005 0.00002 0.00003 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00005 -0.00001 0.00005 0.00012 0.00002 0.00009 0.00009 0.00016 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00004 0.00006 0.00006 0.00000 -0.00004 0.00003 -0.00002 2.80502 1.87473 2.65877 1.88209 2.36241 2.66803 2.63823 1.92254 2.85175 2.94062 2.09433 2.09381 2.66565 2.73650 2.91840 2.09456 2.09617 2.92024 2.09878 2.09757 2.74445 2.72628 2.68594 2.91834 2.09886 2.09780 2.66778 2.91081 2.09194 2.09169 2.94058 2.92378 2.10277 2.09394 2.84715 2.09874 2.92399 2.09572 2.09407 2.58233 2.07598 2.92166 2.09857 2.09648 2.66087 2.07139 2.07891 2.66540 2.07065 2.86441 2.09359 2.09418 2.91715 2.09765 2.09636 2.69735 2.07061 2.07085 2.09051 2.09169 2.09024 1.89312 1.90255 1.91385 2.17399 2.19166 1.97237 1.92972 1.91408 1.89370 1.89894 1.85078 2.20681 2.20720 1.86693 1.97487 1.90338 1.89778 1.91926 1.91027 1.85428 1.96966 1.90725 1.91305 1.90592 1.90998 1.85441 1.89598 2.15114 2.23591 1.87737 2.33012 2.07569 1.97301 1.90302 1.90528 1.90937 1.91447 1.85494 1.87059 2.27790 2.13469 1.95508 1.91651 1.91984 1.90898 1.90977 1.85071 2.00315 1.88694 1.88072 1.90505 1.91682 1.86618 1.91510 1.84645 1.91091 1.96796 1.90544 1.91687 2.00688 1.89146 1.90216 1.89502 1.90501 1.85755 2.22150 1.99813 2.06348 1.96384 1.91219 1.92337 1.90944 1.89725 1.85447 2.07698 2.10415 2.10205 2.16199 1.99196 2.12831 2.05015 2.12347 2.10957 1.97801 1.93870 1.93834 1.88129 1.88099 1.83998 1.97629 1.90015 1.90454 1.91182 1.91374 1.85320 2.11275 2.09143 2.07900 2.11607 2.08451 2.08261 1.93889 1.93856 1.94643 1.87777 1.87943 1.87979 2.12297 1.93618 2.22404 -0.84557 -2.97317 1.24537 0.00176 -3.14025 0.00514 3.12867 3.05887 -0.10079 -0.01001 3.13000 -3.06264 0.07737 -1.52992 1.53027 0.59657 -2.62643 2.63137 -0.59163 3.09376 -1.04750 0.96737 0.94715 3.08908 -1.17924 -1.05902 1.08292 3.09778 3.07504 -0.04736 0.00187 -3.12053 -3.08106 0.06447 -0.00791 3.13762 3.13323 -1.02585 0.99978 1.00014 3.12425 -1.13331 -1.03059 1.09352 3.11914 3.08884 0.96111 -1.05845 0.96398 -1.16375 3.09987 -1.05917 3.09629 1.07672 -0.16694 2.98876 2.95290 -0.17459 0.01100 -3.12917 -3.13385 0.00916 3.13166 -0.00669 -0.00565 3.13919 3.13541 -1.02304 1.00734 -1.02361 1.10112 3.13151 1.00466 3.12939 -1.12341 3.13630 -0.00295 -0.00708 3.13685 3.13435 -1.02784 1.01402 1.00531 3.12630 -1.11503 -1.01502 1.10598 -3.13535 -3.14059 -1.08733 1.04832 1.01191 3.06517 -1.08237 -0.99936 1.05390 -3.09363 -1.11936 3.04018 1.02550 1.00148 -1.12216 -3.13684 3.04216 0.91852 -1.09616 -2.36885 0.81821 1.82104 -1.27508 -0.30817 2.87889 -3.09677 -0.96859 1.06587 -0.97506 1.15313 -3.09560 1.04307 -3.11193 -1.07747 -3.09496 -0.00228 0.03206 3.12474 -3.11579 -0.98477 1.03073 1.03766 -3.11451 -1.09901 -0.98044 1.15058 -3.11710 0.00058 -3.13981 3.13893 -0.00146 0.00174 -3.13944 3.14101 -0.00017 -3.14026 0.00088 0.99005 -2.15199 -0.98807 2.15308 -1.03378 1.05563 -3.13056 3.12492 -1.06886 1.02814 1.09776 -3.09602 -0.99902 0.00146 -3.14054 -3.14133 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.004284 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.606041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 26 26 26 15 59 27 60 27 9 12 36 6 7 28 29 9 10 8 30 31 11 32 33 17 12 19 13 34 35 21 22 37 38 15 16 39 40 20 41 18 42 43 20 44 23 45 46 24 48 47 25 49 27 50 51 26 52 53 25 54 55 56 57 58 1.4843 0.9921 1.407 0.996 1.2502 1.4119 1.3961 1.0174 1.5091 1.5561 1.1083 1.108 1.4106 1.4481 1.5444 1.1084 1.1093 1.5453 1.1106 1.11 1.4523 1.4427 1.4213 1.5443 1.1107 1.1101 1.4117 1.5404 1.107 1.1069 1.5561 1.5472 1.1127 1.1081 1.5066 1.1106 1.5473 1.109 1.1081 1.3665 1.0986 1.5461 1.1105 1.1094 1.4081 1.0961 1.1001 1.4105 1.0957 1.5158 1.1079 1.1082 1.5437 1.11 1.1093 1.4274 1.0957 1.0958 1.1062 1.1069 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 15 27 9 9 12 6 6 6 7 7 28 5 5 9 5 5 5 8 8 30 7 7 7 11 11 32 4 4 6 6 6 12 8 8 8 13 13 34 4 4 10 11 11 11 22 22 37 15 15 15 16 16 39 1 1 1 14 14 20 14 14 14 18 18 42 9 9 20 16 16 16 23 23 45 10 10 24 15 15 17 12 12 25 13 13 13 27 27 50 18 18 18 26 26 52 19 19 25 21 21 24 23 23 23 56 56 57 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 59 60 12 36 36 7 28 29 28 29 29 9 10 10 8 30 31 30 31 31 11 32 33 32 33 33 6 17 17 12 19 19 13 34 35 34 35 35 10 21 21 22 37 38 37 38 38 16 39 40 39 40 40 14 20 41 20 41 41 18 42 43 42 43 43 20 44 44 23 45 46 45 46 46 24 48 48 17 47 47 25 49 49 27 50 51 50 51 51 26 52 53 52 53 53 25 54 54 24 55 55 56 57 58 57 58 58 3 22 22 108.4672 109.0056 109.6569 124.5636 125.5741 113.0136 110.5632 109.6695 108.5007 108.7981 106.0407 126.4354 126.4693 106.9676 113.1471 109.0572 108.7355 109.9681 109.4497 106.2428 112.8558 109.279 109.6047 109.2009 109.4339 106.2504 108.6299 123.2528 128.1079 107.5657 133.5052 118.9287 113.0429 109.0363 109.1654 109.3992 109.6903 106.2801 107.1762 130.5161 122.3076 112.0166 109.807 109.9997 109.3774 109.4214 106.0393 114.7706 108.1112 107.7607 109.1475 109.8285 106.9253 109.7278 105.7956 109.4838 112.7607 109.1713 109.8267 114.9812 108.3771 108.9839 108.5803 109.1496 106.4282 127.2856 114.485 118.2247 112.5229 109.5596 110.1981 109.4026 108.7059 106.2522 119.0028 120.5593 120.4377 123.8704 114.1316 121.945 117.4656 121.6673 120.8669 113.3302 111.0773 111.057 107.7925 107.7733 105.4258 113.231 108.8735 109.1223 109.5382 109.6492 106.1808 121.0513 119.8285 119.1201 121.2422 119.4312 119.3267 111.0882 111.0708 111.5222 107.5889 107.6853 107.7041 121.634 110.9379 127.4281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 59 59 59 60 60 12 12 36 36 9 9 36 36 7 7 28 28 29 29 6 6 6 28 28 28 29 29 29 5 5 10 10 5 5 9 9 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 6 6 6 6 19 19 6 6 12 12 8 8 8 34 34 34 35 35 35 4 4 10 10 11 11 11 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 15 15 15 39 39 39 40 40 40 1 1 14 14 41 41 14 14 14 42 42 42 43 43 43 9 9 44 44 16 16 16 45 45 45 46 46 46 10 10 48 48 12 12 49 49 13 13 50 50 51 51 18 18 18 52 52 52 53 53 53 19 19 54 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 15 15 15 27 27 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 13 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 25 25 25 14 20 41 3 22 6 17 6 17 10 21 10 21 9 10 9 10 9 10 8 30 31 8 30 31 8 30 31 4 17 4 17 12 19 12 19 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 20 44 20 44 4 21 4 21 24 48 24 48 22 37 38 22 37 38 22 37 38 25 49 25 49 27 50 51 27 50 51 27 50 51 1 20 41 1 20 41 1 20 41 18 42 43 18 42 43 18 42 43 17 47 17 47 17 47 23 45 46 23 45 46 23 45 46 15 47 15 47 26 52 53 26 52 53 26 52 53 25 54 25 54 24 55 24 55 2 3 2 3 2 3 56 57 58 56 57 58 56 57 58 21 55 21 -48.3819 -170.2914 71.4154 0.1014 -179.9261 0.2785 179.2462 175.3106 -5.7217 -0.5577 179.3413 -175.5278 4.3713 -87.6122 87.7359 34.2285 -150.4234 150.8123 -33.8396 177.3078 -59.967 55.4783 54.3148 177.04 -67.5146 -60.6268 62.0984 177.5438 176.2069 -2.696 0.1168 -178.7861 -176.5416 3.6846 -0.4532 179.773 179.498 -58.7972 57.2612 57.28 178.9849 -64.9567 -59.074 62.6309 178.6893 176.9441 55.0337 -60.6799 55.1953 -66.7152 177.5712 -60.7233 177.3663 61.6527 -9.5424 171.2707 169.2143 -9.9726 0.6206 -179.2886 -179.5669 0.5239 179.4317 -0.3838 -0.3218 179.8627 179.6335 -58.629 57.7049 -58.66 63.0775 179.4114 57.5513 179.2888 -64.3773 179.708 -0.1596 -0.4062 179.7263 179.5954 -58.8799 58.1108 57.6119 179.1366 -63.8727 -58.1456 63.379 -179.6303 -179.9661 -62.3172 60.046 57.9616 175.6105 -62.0264 -57.2772 60.3717 -177.2652 -64.1322 174.1867 58.7549 57.3765 -64.3046 -179.7364 174.2996 52.6185 -62.8133 -135.7331 46.8743 104.3258 -73.0668 -17.6685 164.9389 -177.4536 -55.5163 61.0463 -55.8829 66.0545 -177.383 59.748 -178.3147 -61.7521 -177.317 -0.1214 1.8431 179.0387 -178.5229 -56.4253 59.0569 59.4509 -178.4516 -62.9694 -56.1768 65.9208 -178.597 0.0319 -179.8977 179.8477 -0.082 0.1009 -179.8783 179.9696 -0.0096 -179.9265 0.044 56.7247 -123.3047 -56.6176 123.3529 -59.2323 60.481 -179.3696 179.042 -61.2447 58.9047 62.8944 -177.3923 -57.243 0.0834 -179.9374 -179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 338.25099999999975 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6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.9000 1.5373 -0.9811 2.0337 -163.7716 -153.2323 -168.1700 -6.9604 -3.0458 -1.6901 -2.0470 8.4923 -6.4454 -6.9604 -3.0458 -1.6901 21.1630 -20.9690 54.1020 -20.3398 -81.4298 -61.1027 4.2279 -13.7721 17.2286 -33.4789 -11433.1193 -6109.0299 -1059.5612 -1044.5556 24.0661 -1255.8914 -73.2111 344.8211 -70.7127 -3501.8957 -2490.6535 -1394.8587 -78.0743 110.3034 -395.6679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:26,23,18,8,11,16,7,13,24,25,14,5,19,21,22,20,17,15,10,6,12,9,27,4,1,2,3/CRV:9.3,10.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:60OOO1NCC3CCC3C3CC3CCCCC3CC3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s4s6;s6;s8;s4s10;s11;;s1s14;s14;s9;s16;s10;s15s17;s12;s13;s18;s19;s21s24;s23;s2s3s22;s5;s5;s7;s7;s8;s8;s11;s11;s4;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s19;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1740632 0.0852007 0.0600195 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= 312 313 314 315 315 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 20605 LenP2D= 60990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.38D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 306 306 307 310 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.46887578061 -1174.58293937825 -0.114063597643 -1174.97565434565 -0.392714967396 -1174.58239884899 0.393255496657 -1175.07751364394 -0.495114794950 -1175.10244451507 -0.024930871127 -1175.10575610380 -0.003311588736 -1175.10605388570 -0.000297781893 -1175.10607113483 -0.000017249134 -1175.10609357932 -0.000022444494 -1175.10613110670 -0.000037527373 -1175.10611414727 0.000016959422 -1175.10613451449 -0.000020367219 -1175.10613524404 -0.000000729542 -1175.10613525509 -0.000000011057 -1175.10613525566 -0.000000000568 -1175.10613525557 0.000000000093 -1175.10613525555 0.000000000021 -1175.10613526 18 1.170124395462e+03 -7.536231736042e+03 2.791190883134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 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. 3.54105721e-01 6.04826927e-01 -3.85995341e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023190723 0.000050759 -0.006187124 0.015650529 -0.015948110 -0.022594773 0.000777006 0.044417953 0.054911027 0.019009699 -0.015249463 0.003537567 0.001819133 -0.000054599 0.005217917 -0.009280939 -0.007051261 0.006414434 0.003255778 0.000695295 0.001702423 -0.001143067 -0.000494045 -0.002946624 -0.009049539 0.002689129 -0.000730063 -0.004913497 0.010382434 -0.002245165 0.001980225 0.000972102 0.004608769 -0.003728782 0.005070493 -0.003099291 -0.000934974 0.003629957 -0.000094106 0.003326979 -0.003587969 -0.007886101 -0.003599259 0.003134458 0.000353806 0.002390315 0.000986327 -0.004948322 0.007377989 -0.026433028 0.010316379 0.002691731 -0.003269774 -0.001948574 0.012112230 0.005648501 0.004013165 -0.001820672 0.021525531 -0.000225951 0.001536591 0.020012078 0.000637350 -0.008845073 -0.004838815 -0.000871228 -0.000965690 -0.002109827 0.000807041 -0.008902040 -0.012391193 -0.002724669 -0.000535362 -0.019131806 0.000191997 0.006495906 -0.001995778 0.002724899 0.001658996 -0.031189780 -0.041884288 0.002203905 0.000934167 -0.001783552 0.000315813 0.001108385 -0.001291118 0.000678840 -0.001030385 0.000046634 0.000231103 0.000952178 0.001254874 0.000019162 -0.010913184 -0.003091236 0.000676732 -0.002176944 0.000555930 -0.000488750 0.002108681 -0.000365809 0.000207091 -0.001635765 0.000320125 -0.011182341 0.009280580 -0.002670738 -0.000068817 -0.001897216 -0.002053241 -0.000282563 -0.000804307 -0.001105790 0.000977356 0.003041451 0.002659282 -0.002934193 -0.001195631 0.002053626 0.005303777 -0.005512718 -0.001797923 0.001237649 0.001009006 0.000987041 -0.000630165 0.001484337 0.000464907 0.000686616 0.003293236 -0.001134013 0.000875312 0.001756999 -0.000753276 0.000072107 -0.001477807 0.001820346 -0.001606130 -0.001910558 -0.003808802 0.004838016 -0.003487392 0.001689040 -0.007361043 0.001598396 -0.002572655 0.002242600 0.005165829 0.002652397 0.001181349 0.000639131 0.003209604 -0.000559567 0.012145135 0.000326137 -0.000020473 0.000940852 -0.001381288 0.001109051 -0.005471009 0.000421210 -0.003613469 -0.002655861 -0.001231127 0.000798574 0.006604145 -0.000473491 -0.005210539 -0.001724430 0.004645437 0.005408969 -0.002757322 0.001933429 0.003531386 0.014318785 0.000270265 -0.001810848 0.002799667 0.003153284 0.054911027 0.008998147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.12917054509 -1175.12906460486 0.000105940232 -1175.12906870940 -0.000004104540 -1175.12933930090 -0.000270591503 -1175.12936718408 -0.000027883175 -1175.12936292919 0.000004254886 -1175.12936748429 -0.000004555102 -1175.12936768168 -0.000000197383 -1175.12936768197 -0.000000000292 -1175.12936768217 -0.000000000206 -1175.12936768220 -0.000000000030 -1175.12936768 11 1.169053918771e+03 -7.426796639760e+03 2.736982610877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.052182 -0.017654 -0.001477 0.036761 0.037617 0.044168 0.053775 0.056990 0.063460 0.081962 0.086063 0.090911 0.095460 0.105839 0.108204 0.111647 0.114718 0.121251 0.123833 0.127703 0.130297 0.132241 0.135867 0.141456 0.142712 0.145107 0.148730 0.152288 0.154519 0.156388 0.158233 0.160207 0.165221 0.171618 0.174018 0.176668 0.178006 0.184678 0.185251 0.187984 0.190185 0.194517 0.197015 0.202439 0.204858 0.208968 0.211140 0.214272 0.217761 0.223287 0.226024 0.230352 0.231141 0.244733 0.249072 0.250938 0.254080 0.261895 0.265064 0.268143 0.271754 0.273901 0.278850 0.282623 0.284191 0.285892 0.293187 0.294381 0.298588 0.304090 0.308657 0.310631 0.322273 0.326286 0.334967 0.337283 0.338419 0.344182 0.353037 0.356321 0.359564 0.366951 0.370019 0.371687 0.376592 0.381241 0.385180 0.387860 0.391382 0.394667 0.401086 0.405930 0.406585 0.408422 0.414181 0.420050 0.427484 0.432238 0.437273 0.441479 0.443355 0.447897 0.453311 0.456483 0.462373 0.470371 0.475836 0.476535 0.489088 0.493469 0.500874 0.505161 0.508885 0.514322 0.525526 0.536682 0.539891 0.542827 0.553541 0.573828 0.590234 0.598658 0.601900 0.607502 0.612046 0.618913 0.628216 0.632001 0.638248 0.642649 0.649176 0.660056 0.668384 0.670698 0.690900 0.707474 0.735970 0.756930 0.767266 0.781321 0.803119 0.805459 0.811756 0.818006 0.833268 0.843978 0.857462 0.859299 0.868278 0.883975 0.890992 0.905335 0.917386 0.923208 0.934192 0.938606 0.940740 0.947438 0.962181 0.981100 0.990542 0.992254 0.993354 1.011869 1.020462 1.030587 1.037337 1.046182 1.057567 1.058123 1.080964 1.083982 1.088505 1.091423 1.097946 1.117799 1.122951 1.135038 1.135951 1.148361 1.161771 1.168436 1.174928 1.180315 1.190746 1.195706 1.208692 1.213729 1.234865 1.238238 1.252584 1.280555 1.299365 1.307668 1.324119 1.342859 1.359781 1.375463 1.435426 1.444780 1.463879 1.481102 1.500246 1.544033 1.564045 1.676756 1.739547 22.330139 22.393609 22.468701 22.491817 22.525604 22.544071 22.565110 22.583810 22.589334 22.601697 22.623662 22.637605 22.645191 22.665613 22.668585 22.674151 22.677817 22.686014 22.694229 22.697827 22.762025 22.775435 22.827462 31.525144 41.451211 41.520463 41.529332 29.116234 29.117231 29.118303 22.044906 15.957876 15.960076 15.954184 15.953730 15.955891 15.953662 15.954782 15.955128 15.957393 15.952856 15.952797 15.956645 15.957004 15.955110 15.957954 15.957881 15.958076 15.958757 15.956293 15.958247 15.958043 15.957701 15.957589 2.510634 2.858721 2.512437 1.807138 1.538446 1.454219 1.419092 1.459262 1.459985 1.487975 1.461372 1.540352 1.632523 1.587601 1.556857 1.543268 1.496667 1.612513 1.568773 1.514390 1.398511 1.591429 1.227001 1.324207 1.315750 1.383637 1.319466 1.469104 1.649530 0.951305 1.179754 1.019659 1.212172 1.159894 2.167292 1.212508 1.188463 1.177432 1.285950 1.241533 1.177932 1.235152 1.256824 1.249452 1.340450 1.392357 1.198448 1.314101 1.284317 1.255189 2.032428 1.388448 1.268363 1.250264 1.277517 1.334664 1.076845 1.231218 1.373951 1.187853 1.246734 1.230831 1.141227 1.411870 1.491698 1.958269 1.436962 1.824492 1.263867 1.471932 2.146440 2.145094 1.391627 1.348970 1.459001 2.264229 1.482087 1.536930 1.155336 1.364217 1.442186 1.204711 1.356507 1.297553 1.062013 1.284423 1.092219 1.080531 1.161180 1.225914 1.194601 1.202336 1.468598 1.301433 1.235372 1.162027 1.146266 1.175298 1.679369 1.553130 1.226332 1.484818 1.217629 1.286610 1.277226 1.330948 1.392530 1.266385 1.426072 1.174493 1.234209 1.282915 1.436346 1.218738 1.211779 1.349055 1.385853 1.282584 1.296140 1.383460 1.540247 1.239616 1.438926 1.662388 1.604002 1.401402 1.439975 1.341824 1.561360 1.487317 1.488689 1.314147 1.396017 1.232338 1.217250 1.409905 1.588040 1.394808 1.456994 1.437345 1.410679 1.553822 1.565495 1.423496 1.587343 1.649915 1.361960 1.475020 1.522495 1.687697 1.544064 1.450078 1.774718 1.442333 1.623430 1.458636 1.733156 1.589540 1.717949 1.772061 1.911099 2.083243 1.789451 1.762756 2.093598 2.051449 1.941420 1.723916 1.766783 1.610387 2.089639 2.049912 2.220103 2.256004 2.210711 1.996202 2.230052 1.964732 2.094151 2.043176 2.273820 1.968793 2.200463 1.980886 2.090872 3.109196 2.281008 2.285913 2.279702 1.986307 1.824924 1.887228 1.767800 2.322753 1.876253 2.278538 2.069120 2.062505 2.051976 2.365784 2.194339 2.659241 2.447852 2.271146 2.210590 2.040150 2.187013 2.434717 2.443068 2.187524 2.687886 2.333753 2.543531 2.646706 2.361208 2.588065 2.666986 2.495392 2.598754 2.868677 3.019974 2.723202 2.776603 2.804586 2.849248 2.856986 2.970350 2.874702 2.869145 2.935200 2.909333 2.939139 2.844523 2.869710 2.897537 2.690145 2.896615 2.868247 2.968255 2.790935 2.921673 2.641753 2.780795 2.856562 2.714103 2.698344 2.844332 2.833292 2.851729 2.681882 2.751389 2.695012 2.750892 2.712769 2.657362 2.725707 2.729644 2.671020 2.699030 2.640143 2.673828 2.638641 2.662169 2.770959 2.746136 2.756588 3.006169 2.854044 2.859113 2.924247 2.800124 2.857348 2.877782 2.898120 2.794508 2.865451 2.928923 3.870823 3.034678 4.629922 5.155115 4.842602 57.408292 57.404395 57.414151 57.413357 57.414838 57.412533 57.409710 57.404447 57.411941 57.408665 57.399115 57.401230 57.388579 57.387043 57.379130 57.374902 57.392365 57.385351 57.389150 57.387619 57.398533 57.389358 57.388336 80.072083 105.854741 105.843186 105.847747 1.169053918771D+03 PT18935.500S 2017-10-19T18:46:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13230 0.85948 0.94137 0.91690 1.13201 1.00360 1.32249 0.41761 0.21799 0.51987 1.13232 0.85943 0.95136 0.87459 1.00050 1.24259 1.22148 0.20513 0.48247 0.45192 1.13245 0.85923 0.97472 0.82732 1.28973 1.04578 1.07716 0.42761 0.28990 0.28210 1.15910 0.83114 0.82274 0.73746 1.00065 0.97831 1.14877 0.18741 0.17072 0.44387 1.17421 0.81414 0.71837 0.68049 0.87661 0.92877 0.88813 0.09819 0.25702 0.14594 1.17425 0.81381 0.74205 0.39736 0.90490 0.89528 0.83085 -0.11044 -0.07974 0.19480 1.17430 0.81414 0.72496 0.62186 0.86631 0.91735 0.87481 0.06408 0.22563 0.11882 1.17427 0.81411 0.72182 0.63168 0.87016 0.91440 0.87858 0.06164 0.15979 0.13303 1.17432 0.81383 0.75345 0.39079 0.80917 0.94512 0.83780 -0.03815 -0.04462 0.19305 1.17428 0.81380 0.74968 0.45236 0.88547 0.93448 0.81951 -0.09427 -0.06408 0.19519 1.17428 0.81420 0.72313 0.61754 0.86830 0.91270 0.88343 0.05198 0.20347 0.13372 1.17432 0.81390 0.75930 0.31443 0.94319 0.81571 0.83413 -0.03091 -0.00148 0.17889 1.17427 0.81422 0.72156 0.62992 0.86362 0.92839 0.87518 0.06464 0.20679 0.11255 1.17431 0.81414 0.72701 0.62331 0.86963 0.89493 0.89827 0.10201 0.17981 0.16959 1.17443 0.81404 0.74529 0.57516 0.78596 0.85077 0.92055 0.02452 0.11569 0.13185 1.17427 0.81419 0.72096 0.63382 0.87972 0.90807 0.88041 0.09615 0.17433 0.10669 1.17431 0.81388 0.75161 0.49677 0.87110 0.91560 0.85982 0.20131 0.06781 0.16083 1.17429 0.81422 0.72484 0.60581 0.88318 0.89789 0.88198 0.11272 0.17934 0.10480 1.17432 0.81400 0.74965 0.53845 0.92818 0.92131 0.78969 0.19156 0.07745 0.24315 1.17438 0.81398 0.75520 0.49138 0.85339 0.90437 0.85240 0.18885 0.01142 0.17748 1.17429 0.81411 0.74624 0.51867 0.91633 0.92438 0.81093 0.17234 0.04553 0.25005 1.17422 0.81419 0.72574 0.63640 0.86555 0.92413 0.90700 0.08495 0.21714 0.14589 1.17427 0.81416 0.72356 0.61278 0.87820 0.90221 0.88147 0.10803 0.14142 0.08661 1.17436 0.81413 0.75142 0.51265 0.89653 0.93923 0.79199 -0.01045 0.16366 0.22846 1.17438 0.81414 0.75371 0.51968 0.91037 0.92505 0.78610 0.08125 0.02389 0.23267 1.17422 0.81432 0.72530 0.67708 0.91937 0.91891 0.88353 0.21922 0.22822 0.15138 1.17463 0.81389 0.81103 0.21756 0.88165 0.78335 0.78943 0.10256 0.14690 0.11333 0.51340 0.28181 0.51377 0.26291 0.51455 0.26796 0.51471 0.26664 0.51690 0.29875 0.51557 0.27826 0.51446 0.28877 0.51460 0.28629 0.50018 0.19118 0.51164 0.25351 0.51311 0.27212 0.51449 0.29997 0.51129 0.26070 0.51745 0.26837 0.51407 0.28433 0.51429 0.25586 0.51579 0.25123 0.51462 0.29140 0.51717 0.29060 0.51382 0.22832 0.52058 0.24515 0.52033 0.24309 0.50436 0.24242 0.50390 0.24804 0.51727 0.30120 0.51411 0.29074 0.52026 0.25737 0.51937 0.25735 0.51469 0.27128 0.51519 0.27520 0.51425 0.25889 0.49768 0.16727 0.47355 0.15423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463636 -0.421788 -0.206000 -0.480188 -0.581854 0.236876 -0.402256 -0.359494 0.165239 0.133579 -0.382758 0.198513 -0.391148 -0.453001 -0.138259 -0.388597 -0.313028 -0.379082 -0.427771 -0.222836 -0.372879 -0.495195 -0.322714 -0.261977 -0.221250 -0.711550 0.165672 0.204795 0.223324 0.217490 0.218654 0.184350 0.206173 0.196771 0.199108 0.308640 0.234844 0.214774 0.185547 0.228011 0.214179 0.201602 0.229850 0.232976 0.193973 0.192236 0.257857 0.234276 0.236573 0.253221 0.248059 0.181523 0.195150 0.222372 0.223284 0.214032 0.209609 0.226859 0.335049 0.372220 0.00000 -9.95436 -9.93730 -9.93588 -9.91888 -9.91302 -9.90504 -9.90236 -9.90103 -9.89944 -9.89915 -9.89852 -9.89830 -9.89816 -9.89812 -9.89491 -9.89456 -9.89446 -9.89397 -9.89354 -9.89176 -9.89106 -9.88542 -1.01661 -0.93680 -0.92224 -0.89381 -0.76063 -0.74382 -0.73896 -0.73125 -0.71797 -0.70215 -0.68968 -0.66731 -0.66136 -0.65050 -0.62680 -0.60989 -0.59197 -0.56271 -0.55417 -0.54374 -0.52948 -0.52286 -0.51886 -0.51736 -0.49973 -0.49605 -0.47988 -0.45507 -0.44416 -0.44176 -0.43553 -0.42516 -0.41589 -0.41519 -0.41198 -0.40388 -0.39522 -0.38585 -0.38453 -0.38080 -0.37831 -0.37492 -0.37087 -0.36842 -0.35830 -0.35743 -0.34815 -0.34450 -0.34191 -0.33880 -0.33669 -0.33037 -0.31743 -0.31242 -0.31034 -0.30548 -0.29977 -0.29849 -0.29709 -0.28934 -0.28802 -0.28587 -0.28342 -0.28123 -0.27946 -0.27727 -0.27532 -0.27126 -0.25420 -0.23532 -0.23436 -0.21621 -0.18985 -0.17013 -0.06559 -0.05218 -0.01765 -0.00148 0.03676 0.03762 0.04417 0.05377 0.05699 0.06346 0.08196 0.08606 0.09091 0.09546 0.10584 0.10820 0.11165 0.11472 0.12125 0.12383 0.12770 0.13030 0.13224 0.13587 0.14146 0.14271 0.14511 0.14873 0.15229 0.15452 0.15639 0.15823 0.16021 0.16522 0.17162 0.17402 0.17667 0.17801 0.18468 0.18525 0.18798 0.19018 0.19452 0.19701 0.20244 0.20486 0.20897 0.21114 0.21427 0.21776 0.22329 0.22602 0.23035 0.23114 0.24473 0.24907 0.25094 0.25408 0.26189 0.26506 0.26814 0.27175 0.27390 0.27885 0.28262 0.28419 0.28589 0.29319 0.29438 0.29859 0.30409 0.30866 0.31063 0.32227 0.32629 0.33497 0.33728 0.33842 0.34418 0.35304 0.35632 0.35956 0.36695 0.37002 0.37169 0.37659 0.38124 0.38518 0.38786 0.39138 0.39467 0.40109 0.40593 0.40658 0.40842 0.41418 0.42005 0.42748 0.43224 0.43727 0.44148 0.44336 0.44790 0.45331 0.45648 0.46237 0.47037 0.47584 0.47653 0.48909 0.49347 0.50087 0.50516 0.50888 0.51432 0.52553 0.53668 0.53989 0.54283 0.55354 0.57383 0.59023 0.59866 0.60190 0.60750 0.61205 0.61891 0.62822 0.63200 0.63825 0.64265 0.64918 0.66006 0.66838 0.67070 0.69090 0.70747 0.73597 0.75693 0.76727 0.78132 0.80312 0.80546 0.81176 0.81801 0.83327 0.84398 0.85746 0.85930 0.86828 0.88398 0.89099 0.90533 0.91739 0.92321 0.93419 0.93861 0.94074 0.94744 0.96218 0.98110 0.99054 0.99225 0.99335 1.01187 1.02046 1.03059 1.03734 1.04618 1.05757 1.05812 1.08096 1.08398 1.08850 1.09142 1.09795 1.11780 1.12295 1.13504 1.13595 1.14836 1.16177 1.16844 1.17493 1.18031 1.19075 1.19571 1.20869 1.21373 1.23487 1.23824 1.25258 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13239 0.85941 0.94651 0.93011 1.09213 1.01098 1.32286 0.40193 0.23941 0.52122 1.13238 0.85936 0.95496 0.89074 1.00371 1.26176 1.17561 0.21684 0.51302 0.40944 1.13255 0.85916 0.97815 0.85293 1.28627 1.01808 1.06956 0.42582 0.37513 0.23292 1.15910 0.83114 0.82176 0.74270 1.01310 0.98460 1.12837 0.21226 0.18861 0.40622 1.17424 0.81415 0.71828 0.68461 0.86132 0.93000 0.88759 0.09248 0.25901 0.15294 1.17429 0.81385 0.74117 0.42900 0.89096 0.88583 0.83190 -0.06743 -0.07215 0.15264 1.17432 0.81416 0.72476 0.62746 0.85078 0.91898 0.87612 0.05046 0.21026 0.12968 1.17430 0.81421 0.72318 0.62338 0.86078 0.91507 0.87772 0.04635 0.20286 0.13092 1.17433 0.81385 0.75510 0.38759 0.81702 0.94102 0.82896 -0.03416 -0.05619 0.15895 1.17430 0.81382 0.74843 0.47328 0.87716 0.92467 0.82651 -0.06630 -0.06525 0.15738 1.17430 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0.91047 0.88172 0.05549 0.17534 0.13869 1.17439 0.81416 0.75133 0.52486 0.87981 0.92742 0.80105 0.01745 0.16237 0.20441 1.17441 0.81417 0.75380 0.53359 0.89314 0.90858 0.79838 0.08738 0.03219 0.22683 1.17426 0.81435 0.72435 0.68898 0.88838 0.91738 0.89366 0.17317 0.22692 0.18677 1.17473 0.81392 0.81079 0.24961 0.88358 0.70054 0.82326 0.11562 0.18861 0.06864 0.51420 0.27871 0.51315 0.26973 0.51368 0.27106 0.51385 0.28423 0.51341 0.29627 0.51349 0.28965 0.51389 0.29674 0.51364 0.28962 0.49339 0.19557 0.51226 0.26888 0.51225 0.26790 0.51240 0.30605 0.51187 0.26668 0.51866 0.27627 0.51352 0.29244 0.51190 0.27195 0.51507 0.26611 0.51319 0.29762 0.51556 0.29596 0.51442 0.25872 0.51648 0.25181 0.51516 0.25391 0.50591 0.24044 0.50583 0.24329 0.51402 0.29394 0.51374 0.29110 0.51634 0.26438 0.51612 0.26340 0.51063 0.27678 0.51062 0.28293 0.51127 0.27801 0.49025 0.17754 0.47351 0.15113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.456941 -0.417814 -0.230550 -0.487860 -0.574620 0.219935 -0.376988 -0.368781 0.213535 0.136000 -0.363315 0.208987 -0.380484 -0.455179 -0.147389 -0.371250 -0.337087 -0.355603 -0.422720 -0.167317 -0.369506 -0.488827 -0.346542 -0.257247 -0.222469 -0.688206 0.170705 0.207092 0.217113 0.215260 0.201921 0.190324 0.196865 0.189367 0.196744 0.311037 0.218863 0.219856 0.181553 0.221443 0.205074 0.194041 0.216146 0.218825 0.189188 0.188478 0.226865 0.231710 0.230937 0.253653 0.250874 0.192041 0.195167 0.219281 0.220476 0.212586 0.206445 0.210724 0.332216 0.375367 0.00000 2.68731157e-01 8.92550036e-01 -8.39832974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6830 2.2686 -2.1346 3.1890 -168.3640 -148.9946 -172.5793 -0.2780 -0.3150 1.2955 -5.0514 14.3180 -9.2666 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-0.000003494 -0.000002122 0.000002414 -0.000003036 0.000001043 0.000000236 0.000000091 -0.000007208 0.000004720 0.000000866 -0.000005754 -0.000003059 0.000000548 -0.000002064 -0.000000524 0.000001271 0.000007115 -0.000001259 0.000004037 0.000005758 0.000003509 -0.000004588 -0.000001663 0.000001816 -0.000002541 -0.000003927 -0.000001518 -0.000002707 -0.000002931 0.000001834 -0.000002809 -0.000006449 -0.000005070 -0.000001224 0.000005779 0.000001500 -0.000004520 0.000006638 0.000003672 0.000001530 -0.000003390 -0.000000893 -0.000001644 -0.000000120 0.000006008 -0.000000458 -0.000005320 0.000003240 0.000000503 0.000004833 -0.000004800 -0.000004148 -0.000005028 338.25099999999975 AuxInfo=1/0/N:26,23,18,8,11,16,7,13,24,25,14,5,19,21,22,20,17,15,10,6,12,9,27,4,1,2,3/CRV:9.3,10.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:60OOO1NCC3CCC3C3CC3CCCCC3CC3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s4s6;s6;s8;s4s10;s11;;s1s14;s14;s9;s16;s10;s15s17;s12;s13;s18;s19;s21s24;s23;s2s3s22;s5;s5;s7;s7;s8;s8;s11;s11;s4;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s19;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191846 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:26,23,18,8,11,16,7,13,24,25,14,5,19,21,22,20,17,15,10,6,12,9,27,4,1,2,3/CRV:9.3,10.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:60OOO1NCC3CCC3C3CC3CCCCC3CC3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s4s6;s6;s8;s4s10;s11;;s1s14;s14;s9;s16;s10;s15s17;s12;s13;s18;s19;s21s24;s23;s2s3s22;s5;s5;s7;s7;s8;s8;s11;s11;s4;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s19;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19474.inp" -scrdir="/scratch/" chk=000191846-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 000191846 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000086 0.084443 0.022298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.227632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.6307436642 336 780 336 101 101 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 60 60 60 1.00e+00 60 T C23H33NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:26,23,18,8,11,16,7,13,24,25,14,5,19,21,22,20,17,15,10,6,12,9,27,4,1,2,3/CRV:9.3,10.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:60OOO1NCC3CCC3C3CC3CCCCC3CC3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s4s6;s6;s8;s4s10;s11;;s1s14;s14;s9;s16;s10;s15s17;s12;s13;s18;s19;s21s24;s23;s2s3s22;s5;s5;s7;s7;s8;s8;s11;s11;s4;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s19;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1740632 0.0852007 0.0600195 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= 26106 NPrTT= 130971 LenC2= 20605 LenP2D= 60990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.38D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 315 316 316 317 317 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.51057033304 -1174.57909931071 -0.068528977669 -1174.95435263560 -0.375253324890 -1173.46806974475 1.486282890849 -1174.96824619766 -1.500176452904 -1175.12506591350 -0.156819715844 -1175.12837176406 -0.003305850560 -1175.12888243046 -0.000510666399 -1175.12902610896 -0.000143678505 -1175.12904943809 -0.000023329128 -1175.12921338925 -0.000163951156 -1175.12924720647 -0.000033817217 -1175.12924056305 0.000006643420 -1175.12924799793 -0.000007434883 -1175.12924828515 -0.000000287218 -1175.12924828896 -0.000000003817 -1175.12924828920 -0.000000000236 -1175.12924828927 -0.000000000071 -1175.12924828924 0.000000000027 -1175.12924829 19 1.169054189431e+03 -7.426797159709e+03 2.736982978324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 939524096 MDV= 939292015 LenX= 939292015 LenY= 939178678 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.03D+03 2.57D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.01D+02 3.30D+00. 180 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 8.37D-01 6.38D-02. 180 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.99D-04 1.89D-03. 95 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 3.49D-08 1.82D-05. 14 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 3.11D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.65D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 834 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.671 -19.022 373.152 24.190 -8.101 187.630 455.297 5.288 720.431 70.005 -10.798 355.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9903.500S 2017-10-19T19:27:54.000+02:00 -18.81056 -18.76895 -18.75619 -14.03597 -10.03947 -9.95434 -9.93730 -9.93588 -9.91888 -9.91302 -9.90503 -9.90236 -9.90102 -9.89945 -9.89916 -9.89852 -9.89830 -9.89817 -9.89812 -9.89490 -9.89456 -9.89446 -9.89397 -9.89353 -9.89176 -9.89106 -9.88542 -1.01661 -0.93680 -0.92222 -0.89381 -0.76063 -0.74382 -0.73895 -0.73125 -0.71797 -0.70214 -0.68967 -0.66731 -0.66136 -0.65050 -0.62680 -0.60989 -0.59196 -0.56271 -0.55417 -0.54374 -0.52948 -0.52286 -0.51886 -0.51736 -0.49973 -0.49605 -0.47988 -0.45506 -0.44416 -0.44175 -0.43553 -0.42516 -0.41588 -0.41519 -0.41198 -0.40388 -0.39522 -0.38585 -0.38452 -0.38080 -0.37831 -0.37492 -0.37086 -0.36842 -0.35830 -0.35743 -0.34815 -0.34450 -0.34191 -0.33879 -0.33669 -0.33036 -0.31743 -0.31242 -0.31034 -0.30548 -0.29977 -0.29849 -0.29709 -0.28933 -0.28802 -0.28587 -0.28341 -0.28122 -0.27946 -0.27727 -0.27532 -0.27125 -0.25420 -0.23532 -0.23436 -0.21620 -0.18985 -0.17013 -0.06559 -0.05218 -0.01766 -0.00148 0.03676 0.03762 0.04418 0.05378 0.05699 0.06346 0.08196 0.08606 0.09091 0.09545 0.10584 0.10820 0.11164 0.11472 0.12125 0.12384 0.12770 0.13029 0.13224 0.13586 0.14146 0.14272 0.14511 0.14873 0.15229 0.15452 0.15639 0.15824 0.16021 0.16521 0.17162 0.17401 0.17667 0.17800 0.18468 0.18525 0.18799 0.19019 0.19452 0.19702 0.20244 0.20486 0.20896 0.21115 0.21427 0.21776 0.22329 0.22602 0.23036 0.23115 0.24474 0.24908 0.25094 0.25408 0.26190 0.26507 0.26814 0.27177 0.27390 0.27886 0.28261 0.28420 0.28590 0.29319 0.29438 0.29859 0.30408 0.30867 0.31062 0.32228 0.32630 0.33496 0.33730 0.33842 0.34418 0.35302 0.35632 0.35956 0.36695 0.37002 0.37170 0.37661 0.38123 0.38518 0.38786 0.39139 0.39467 0.40108 0.40594 0.40658 0.40843 0.41419 0.42003 0.42747 0.43223 0.43727 0.44148 0.44335 0.44789 0.45330 0.45648 0.46237 0.47036 0.47583 0.47653 0.48910 0.49346 0.50087 0.50517 0.50888 0.51431 0.52552 0.53668 0.53992 0.54283 0.55352 0.57382 0.59024 0.59868 0.60187 0.60751 0.61203 0.61891 0.62822 0.63200 0.63825 0.64266 0.64918 0.66006 0.66839 0.67068 0.69088 0.70748 0.73598 0.75692 0.76725 0.78131 0.80313 0.80547 0.81176 0.81801 0.83329 0.84398 0.85746 0.85930 0.86827 0.88397 0.89099 0.90534 0.91738 0.92323 0.93420 0.93863 0.94075 0.94744 0.96219 0.98111 0.99055 0.99226 0.99337 1.01188 1.02049 1.03063 1.03734 1.04619 1.05758 1.05814 1.08097 1.08399 1.08851 1.09143 1.09795 1.11782 1.12295 1.13505 1.13595 1.14836 1.16177 1.16844 1.17493 1.18032 1.19075 1.19572 1.20869 1.21373 1.23487 1.23824 1.25259 1.28054 1.29937 1.30767 1.32411 1.34285 1.35978 1.37545 1.43540 1.44478 1.46388 1.48111 1.50025 1.54404 1.56405 1.67676 1.73955 22.33014 22.39361 22.46871 22.49182 22.52561 22.54408 22.56511 22.58381 22.58934 22.60170 22.62367 22.63761 22.64520 22.66562 22.66859 22.67416 22.67782 22.68602 22.69423 22.69783 22.76202 22.77543 22.82746 31.52514 41.45121 41.52046 41.52935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.456973 -0.417821 -0.230568 -0.487826 -0.574718 0.219979 -0.376860 -0.368805 0.213377 0.136006 -0.363235 0.209107 -0.380431 -0.455258 -0.147053 -0.371437 -0.337245 -0.355507 -0.422813 -0.167360 -0.369611 -0.488806 -0.346510 -0.257244 -0.222502 -0.688184 0.170727 0.207162 0.217134 0.215247 0.201919 0.190322 0.196860 0.189343 0.196722 0.311032 0.218848 0.219842 0.181546 0.221430 0.204994 0.194082 0.216217 0.218980 0.189191 0.188447 0.226875 0.231735 0.230946 0.253635 0.250850 0.192039 0.195137 0.219283 0.220474 0.212572 0.206429 0.210719 0.332199 0.375358 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.124774 -0.042462 -0.230568 -0.176794 -0.150422 0.219979 0.040306 0.018376 0.213377 0.136006 0.022830 0.209107 0.058260 -0.052282 0.057940 0.038863 -0.118265 0.022132 -0.191078 0.059515 -0.138666 0.015680 0.040667 -0.037961 -0.002028 -0.058464 0.170727 0.00000 -3.43890279e-01 7.85316501e-01 9.15837089e-01 3.06671303e+02 -1.90221604e+01 3.73151766e+02 2.41898700e+01 -8.10122420e+00 1.87630373e+02 -29.5126 -9.4727 -5.0648 -3.0338 -0.0007 -0.0003 -0.0003 5.2462 11.4397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.7722 -6.5038 11.1739 19.1380 25.2477 31.0478 38.0567 40.7228 53.8067 62.7504 74.6864 80.1249 84.4250 87.4110 116.2841 123.2696 131.2952 146.7068 169.4510 178.3353 203.8713 206.9772 223.8595 234.6772 247.0430 255.3850 267.2637 287.1305 306.0256 334.4676 341.3714 380.2594 388.0517 417.8047 433.2932 454.1781 475.4525 494.0016 499.5838 506.5098 512.6048 540.5722 574.9367 585.7815 588.3581 590.6487 638.3621 673.8270 698.5719 719.0915 723.2813 731.9751 743.4653 749.2360 759.1180 769.0588 781.4500 827.3823 840.0668 849.9941 851.1950 857.2553 865.2681 882.4021 908.8023 917.8269 930.5279 945.1379 958.8386 966.9418 969.3972 974.8971 987.6140 1009.8825 1013.7912 1024.0460 1037.7858 1042.2883 1062.6785 1067.3066 1079.8589 1090.1733 1091.5252 1096.5280 1109.5415 1110.2776 1115.7523 1127.2704 1138.0347 1166.5718 1192.8581 1204.4010 1209.6108 1214.1017 1227.8180 1235.5250 1241.2062 1244.1145 1258.1830 1262.8401 1267.8182 1274.9335 1276.4558 1279.4681 1286.2478 1288.3927 1292.1977 1295.5663 1304.7991 1311.6256 1328.0702 1329.6300 1338.4311 1339.4153 1351.4989 1353.6889 1357.3795 1370.6834 1386.8410 1388.4474 1413.1693 1434.6695 1440.0962 1456.2084 1457.7649 1460.0899 1463.1900 1464.6307 1466.7124 1470.0905 1475.0595 1477.8793 1479.2006 1483.1608 1485.5013 1488.4423 1546.1648 1583.6808 1626.4418 1667.3099 1669.1053 2945.9760 2948.9229 2953.6126 2954.3536 2959.2755 2964.5536 2965.5868 2969.5835 2974.3332 2974.8689 2984.6758 2986.5450 2992.7664 2993.6831 3003.7391 3014.7704 3016.8474 3026.7645 3029.2841 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