Gaussian 09 GINC-KIMIK2131 CBGUSER 000066384 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2844999999998 0 1 AuxInfo=1/0/N:18,19,11,9,10,16,17,6,7,22,14,15,20,21,24,23,5,12,8,13,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,15.3,16.3,18.3,20.3,22.1/rA:55SOO1NCCCCCCCC3C3CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s2s3s8;s4;s4;s14;s15;s16;s17s18;s4;s2s20;s12;s1s12;s1s22;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10900.inp" -scrdir="/scratch/" chk=000066384.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066384 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 32 16 16 14 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 31.9720718 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 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 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 (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 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 23 24 13 21 13 14 15 20 6 7 8 25 9 26 27 10 28 29 12 13 30 11 31 32 11 33 34 35 36 22 23 16 37 38 17 39 40 18 41 42 19 43 44 19 45 46 47 48 21 49 50 51 52 24 53 54 55 1.7124 1.7124 1.3717 1.4215 1.2244 1.4692 1.468 1.4674 1.5345 1.5348 1.5275 1.0995 1.5269 1.0955 1.0976 1.5269 1.0957 1.0977 1.5133 1.5257 1.1009 1.5255 1.0959 1.097 1.5255 1.097 1.096 1.097 1.0957 1.4248 1.3776 1.5284 1.0977 1.0948 1.5318 1.0983 1.0983 1.5248 1.0981 1.0982 1.5232 1.0966 1.0978 1.523 1.0977 1.0976 1.0973 1.0974 1.5204 1.0987 1.0983 1.0941 1.0972 1.3773 1.0825 1.0811 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 13 14 14 15 6 6 6 7 7 8 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 12 12 13 6 6 6 11 11 31 7 7 7 11 11 33 9 9 9 10 10 35 8 8 22 2 2 3 4 4 4 16 16 37 4 4 4 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 19 19 45 17 17 17 18 18 47 4 4 4 21 21 49 2 2 2 20 20 51 12 12 24 1 1 12 1 1 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 21 15 20 20 7 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 13 30 13 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 22 23 23 3 8 8 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 19 45 46 45 46 46 18 47 48 47 48 48 21 49 50 49 50 50 20 51 52 51 52 52 24 53 53 12 54 54 22 55 55 91.8038 116.0057 114.0741 109.9525 109.3559 110.8501 110.684 107.9326 110.6783 107.1968 109.3856 111.6711 111.2589 109.9977 107.7851 109.0505 106.9247 111.6642 111.175 109.9838 107.7958 109.1198 106.9541 112.284 110.8243 107.7798 111.6036 107.2221 106.8311 111.6562 109.6495 109.4315 109.6066 109.4495 106.9307 111.655 109.437 109.6453 109.4472 109.6117 106.9277 111.5747 109.4187 109.6857 109.4117 109.6784 106.9592 123.8956 124.0495 112.0548 124.7823 109.9426 125.2428 112.0253 111.6832 110.4734 111.3108 105.3436 105.6228 115.5635 108.186 110.5914 105.9684 109.5998 106.4332 115.6579 108.7893 109.6482 107.6234 109.4703 105.1084 113.089 111.0312 107.225 111.1742 107.7198 106.2253 116.9158 107.9307 108.9526 109.0449 107.9107 105.5055 114.7255 109.7824 108.901 109.584 107.7686 105.6687 110.6727 110.9839 111.9772 106.6523 111.0207 105.2818 108.7422 108.1099 109.171 112.205 109.9253 108.6303 112.064 125.18 122.7559 112.035 120.0187 127.9462 112.0422 120.3402 127.6175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 24 24 23 23 21 21 13 13 13 15 15 15 20 20 20 14 14 14 20 20 20 14 14 14 15 15 15 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 13 13 30 30 5 5 12 12 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 23 23 8 8 22 22 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 4 4 4 49 49 49 50 50 50 12 12 53 53 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 24 24 13 13 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 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 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 12 54 22 55 3 8 20 51 52 16 37 38 16 37 38 17 39 40 17 39 40 21 49 50 21 49 50 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 30 12 13 30 12 13 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 22 23 22 23 22 23 2 3 2 3 2 3 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 24 53 24 53 1 54 1 54 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 19 45 46 19 45 46 19 45 46 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 2 51 52 2 51 52 2 51 52 1 55 1 55 -0.0163 -179.9887 0.0052 179.976 0.0038 178.0235 179.9989 -57.9382 60.0668 -77.1507 48.4928 165.7379 159.5931 -74.7635 42.4817 60.6433 179.2069 -64.5923 -175.7775 -57.214 58.9868 -78.2275 163.559 46.2241 155.7933 37.5797 -79.7552 -54.6145 -175.0971 66.6086 -177.8235 61.6939 -56.6004 62.5007 -57.9818 -176.2761 54.6156 175.0492 -66.681 177.8279 -61.7385 56.5313 -62.9501 57.4835 175.7533 -58.341 176.0974 59.5271 178.3507 52.7891 -63.7812 60.4582 -65.1035 178.3262 54.784 176.4618 -66.5466 177.2777 -61.0445 55.9471 -66.9874 54.6905 171.682 -54.7856 66.5451 -176.4662 -177.1775 -55.8468 61.1419 67.0108 -171.6585 -54.6698 -61.2537 118.8522 63.8814 -116.0127 -179.4521 0.6538 -114.5136 63.4949 119.5441 -62.4475 2.6404 -179.3512 -54.4543 66.7669 -176.1936 -176.1569 -54.9357 62.1038 66.8659 -171.9129 -54.8734 54.4585 -66.7667 176.2021 -66.8662 171.9085 54.8773 176.1586 54.9333 -62.0979 -179.9243 0.1638 -0.019 -179.9309 179.928 -0.1022 0.0229 179.9926 87.3766 -151.4109 -36.9666 -38.4707 82.7419 -162.8138 -152.4741 -31.2615 83.1828 -73.825 51.9493 167.583 166.3911 -67.8346 47.7991 51.9196 177.6938 -66.6725 -36.8227 -160.1149 85.7931 -158.6604 78.0474 -36.0446 87.6128 -35.6794 -149.7714 83.6928 -40.2102 -155.4572 -42.0047 -165.9077 78.8453 -158.0026 78.0944 -37.1526 -37.8188 86.1897 -159.2894 84.8998 -151.0917 -36.5708 -160.9716 -36.9632 77.5578 179.2536 59.7128 -61.2839 -59.9249 -179.4656 59.5376 54.2584 -65.2823 173.7209 0.0067 -179.9614 179.921 -0.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 22155 NPrTT= 109407 LenC2= 17666 LenP2D= 53075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.22D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00406 0.00440 0.00508 0.00529 0.00554 0.00578 0.00609 0.00681 0.00718 0.00804 0.01041 0.01130 0.01388 0.01636 0.01903 0.01930 0.01961 0.02008 0.02138 0.02177 0.02192 0.02208 0.02784 0.02994 0.03403 0.03641 0.03722 0.03773 0.03938 0.04191 0.04453 0.04477 0.04617 0.04687 0.04754 0.04769 0.04832 0.04844 0.04875 0.04905 0.05018 0.05164 0.05326 0.05504 0.05557 0.05572 0.05613 0.05653 0.05816 0.06030 0.06059 0.06134 0.06450 0.06775 0.07375 0.08059 0.08072 0.08148 0.08170 0.08171 0.08213 0.08374 0.08550 0.08676 0.08802 0.08813 0.08885 0.08951 0.09087 0.09524 0.09768 0.11250 0.12055 0.12131 0.12517 0.12572 0.12645 0.12967 0.13491 0.14597 0.14713 0.14984 0.15917 0.16000 0.16042 0.16390 0.17244 0.17784 0.19117 0.20812 0.21207 0.21488 0.21746 0.22420 0.22777 0.23254 0.23824 0.23917 0.25027 0.25310 0.25740 0.26909 0.27708 0.27955 0.28255 0.28897 0.29080 0.29271 0.29528 0.29564 0.29708 0.29898 0.29995 0.30201 0.30497 0.31323 0.31404 0.33229 0.33650 0.33720 0.33769 0.33850 0.33881 0.33889 0.33898 0.33914 0.33925 0.33930 0.33942 0.33947 0.33958 0.33974 0.33986 0.34002 0.34014 0.34017 0.34050 0.34076 0.34122 0.34141 0.34169 0.34175 0.34229 0.34284 0.34384 0.34462 0.35436 0.35683 0.35807 0.35878 0.36260 0.36793 0.40805 0.41252 0.46306 0.49978 0.51207 0.94118 RFO step: Lambda=-3.21612009D-07. 1 2 3 0.00181659 0.00000177 0.00000000 0.00000081 0.00000022 0.00000022 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 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 D162 D163 D164 D165 D166 D167 D168 3.39139 3.39707 2.63339 2.82834 2.36942 2.81777 2.80468 2.80566 2.92796 2.93199 2.96428 2.09854 2.92427 2.08953 2.10036 2.92354 2.09290 2.09910 2.88073 2.89338 2.08868 2.92281 2.09260 2.09722 2.92260 2.09694 2.09270 2.09780 2.09252 2.74328 2.61982 2.92376 2.11651 2.08876 2.92266 2.09218 2.12305 2.93548 2.09437 2.08994 2.92819 2.09242 2.09470 2.93184 2.09441 2.09486 2.09690 2.09351 2.89867 2.08781 2.10939 2.08667 2.08514 2.61180 2.06489 2.05820 2.05667 1.56767 2.03379 2.00124 1.96433 1.96017 1.92356 1.94180 1.89610 1.93909 1.88750 1.87380 1.94739 1.92276 1.90088 1.92199 1.90471 1.86400 1.95023 1.92407 1.90141 1.91095 1.90859 1.86662 1.96719 1.91077 1.89492 1.90722 1.90421 1.87738 1.94674 1.91578 1.90454 1.92616 1.90550 1.86307 1.94525 1.90363 1.91790 1.90509 1.92606 1.86395 1.93478 1.90521 1.92574 1.90600 1.92501 1.86562 2.16102 2.15914 1.96281 2.14909 1.94113 2.19290 1.97145 1.94303 1.86894 1.92828 1.89109 1.85557 2.00941 1.86675 1.94382 1.89453 1.87855 1.86525 2.02270 1.90214 1.85819 1.88877 1.92510 1.86043 1.99460 1.91044 1.85900 1.93467 1.89586 1.86315 2.01138 1.88508 1.91232 1.90689 1.89024 1.85142 2.00788 1.88323 1.91403 1.91441 1.89061 1.84708 1.92183 1.90323 1.97213 1.89339 1.90811 1.86280 1.85549 1.89940 1.89911 1.97223 1.94245 1.89344 1.98385 2.14255 2.15639 1.96054 2.07712 2.24553 1.94990 2.07737 2.25584 -0.00265 3.14117 0.00027 -3.13006 0.01827 -3.13519 -2.89588 -0.76657 1.29358 -1.33562 0.84574 2.86712 2.67846 -1.42337 0.59802 1.01141 3.11782 -1.13324 -3.00063 -0.89422 1.13791 -1.43108 2.77654 0.70811 2.56218 0.48661 -1.58181 -0.96793 -3.10839 1.13578 -3.12694 1.01579 -1.02323 1.09717 -1.04329 -3.08230 0.96747 3.09670 -1.14325 3.12806 -1.02590 1.01734 -1.10291 1.02632 3.06956 -1.01689 3.13969 1.09478 3.11615 0.98954 -1.05537 1.05561 -1.07100 -3.11590 0.97598 3.11640 -1.13074 3.11688 -1.02589 1.01015 -1.12549 1.01493 3.05098 -0.97195 1.13269 -3.11271 -3.10871 -1.00407 1.03372 1.13458 -3.04396 -1.00618 -1.14135 1.97610 0.98726 -2.17847 3.03547 -0.13026 -2.13411 0.99526 1.98684 -1.16698 -0.07820 3.05116 -0.96123 1.13898 -3.09896 -3.09569 -0.99548 1.04977 1.14493 -3.03804 -0.99280 0.95831 -1.14144 3.09645 -1.14548 3.03796 0.99267 3.09438 0.99464 -1.05066 3.11570 -0.05540 -0.00416 3.10792 -3.11560 0.02350 0.00429 -3.13980 1.53734 -2.61113 -0.61059 -0.65201 1.48271 -2.79994 -2.67826 -0.54354 1.45700 -1.26315 0.91842 2.92659 2.92888 -1.17273 0.83544 0.91596 3.09753 -1.17749 -0.63438 -2.77166 1.50220 -2.77616 1.36974 -0.63959 1.47803 -0.65926 -2.66859 1.48380 -0.65944 -2.66351 -0.68489 -2.82813 1.45098 -2.72669 1.41325 -0.59083 -0.67001 1.45645 -2.81843 1.45556 -2.70116 -0.69285 -2.81836 -0.69190 1.31641 3.10598 1.02364 -1.11185 -1.09564 3.10521 0.96973 0.92953 -1.15281 2.99489 0.00208 3.13096 -3.10974 0.01914 0.00012 0.00013 0.00012 -0.00011 -0.00010 0.00003 0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 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-0.00040 -0.00037 -0.00143 -0.00148 -0.00152 -0.00156 -0.00161 -0.00165 -0.00155 -0.00160 -0.00165 0.00010 0.00017 0.00014 0.00012 0.00019 0.00017 0.00017 0.00025 0.00022 0.00101 0.00094 0.00099 0.00100 0.00093 0.00097 0.00110 0.00103 0.00108 0.00015 -0.00032 -0.00010 0.00026 -0.00022 0.00001 0.00038 -0.00009 0.00014 -0.00038 0.00010 -0.00026 0.00023 0.00045 0.00045 0.00033 -0.00036 0.00000 0.00014 0.00032 0.00022 0.00003 0.00001 -0.00010 -0.00002 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00004 0.00002 -0.00016 -0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00012 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00003 -0.00006 0.00000 0.00002 0.00001 -0.00014 0.00007 0.00002 -0.00036 -0.00039 0.00002 -0.00022 -0.00009 0.00022 0.00005 0.00002 -0.00007 -0.00008 -0.00009 0.00017 0.00005 0.00003 -0.00011 0.00008 -0.00004 0.00010 0.00002 -0.00005 0.00016 0.00008 0.00007 -0.00028 -0.00013 0.00011 -0.00009 0.00009 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00010 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00012 -0.00019 0.00008 0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00019 0.00005 0.00002 0.00012 -0.00002 -0.00015 -0.00006 0.00010 0.00009 0.00005 -0.00003 0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00011 -0.00004 -0.00001 0.00006 0.00006 0.00006 -0.00001 -0.00006 -0.00001 -0.00003 0.00008 0.00003 -0.00012 -0.00004 -0.00012 0.00000 0.00007 0.00022 0.00014 0.00027 -0.00014 0.00013 -0.00026 -0.00014 0.00007 0.00018 -0.00026 -0.00001 0.00004 -0.00003 0.00000 0.00008 -0.00006 -0.00166 -0.00011 0.00136 0.00066 -0.00052 -0.00040 0.00228 0.00266 0.00258 0.00083 0.00090 0.00093 0.00171 0.00178 0.00180 -0.00026 -0.00025 -0.00031 -0.00112 -0.00111 -0.00117 -0.00109 -0.00100 -0.00117 -0.00044 -0.00035 -0.00052 -0.00022 -0.00033 -0.00026 -0.00037 -0.00047 -0.00041 -0.00021 -0.00032 -0.00025 0.00013 0.00025 0.00021 0.00002 0.00014 0.00010 0.00021 0.00032 0.00028 0.00107 0.00127 0.00106 0.00105 0.00125 0.00103 0.00086 0.00105 0.00084 0.00014 0.00014 0.00021 0.00010 0.00011 0.00017 0.00026 0.00026 0.00033 -0.00003 -0.00010 -0.00009 -0.00013 -0.00020 -0.00019 -0.00014 -0.00021 -0.00020 0.00082 0.00191 0.00082 0.00192 0.00072 0.00181 -0.00249 -0.00237 -0.00255 -0.00243 -0.00230 -0.00218 -0.00011 -0.00016 -0.00015 -0.00017 -0.00022 -0.00021 -0.00015 -0.00019 -0.00019 0.00008 0.00014 0.00013 0.00015 0.00020 0.00020 0.00020 0.00025 0.00025 0.00048 0.00016 -0.00050 -0.00082 0.00056 -0.00117 0.00155 -0.00019 0.00048 0.00052 0.00053 0.00045 0.00049 0.00050 0.00026 0.00030 0.00032 -0.00063 -0.00066 -0.00063 -0.00051 -0.00053 -0.00051 -0.00066 -0.00068 -0.00066 -0.00159 -0.00155 -0.00160 -0.00163 -0.00159 -0.00164 -0.00168 -0.00164 -0.00169 0.00002 0.00011 0.00011 0.00005 0.00014 0.00014 0.00005 0.00014 0.00014 0.00132 0.00121 0.00128 0.00122 0.00111 0.00118 0.00136 0.00125 0.00132 0.00030 -0.00020 0.00008 0.00019 -0.00031 -0.00004 0.00048 -0.00002 0.00026 -0.00078 0.00002 -0.00046 0.00033 3.39184 3.39752 2.63372 2.82798 2.36942 2.81791 2.80501 2.80588 2.92799 2.93199 2.96418 2.09853 2.92421 2.08955 2.10036 2.92357 2.09288 2.09910 2.88078 2.89334 2.08868 2.92285 2.09259 2.09723 2.92264 2.09696 2.09271 2.09780 2.09252 2.74327 2.61976 2.92373 2.11655 2.08877 2.92250 2.09218 2.12305 2.93542 2.09437 2.08994 2.92819 2.09241 2.09471 2.93197 2.09440 2.09485 2.09690 2.09350 2.89868 2.08781 2.10934 2.08671 2.08516 2.61174 2.06489 2.05822 2.05668 1.56754 2.03386 2.00127 1.96397 1.95978 1.92357 1.94158 1.89601 1.93931 1.88755 1.87382 1.94732 1.92268 1.90079 1.92216 1.90476 1.86403 1.95013 1.92415 1.90137 1.91105 1.90860 1.86657 1.96735 1.91085 1.89498 1.90693 1.90408 1.87750 1.94665 1.91587 1.90458 1.92616 1.90548 1.86307 1.94522 1.90360 1.91801 1.90506 1.92606 1.86392 1.93480 1.90517 1.92576 1.90597 1.92502 1.86564 2.16114 2.15896 1.96289 2.14910 1.94109 2.19293 1.97147 1.94301 1.86875 1.92833 1.89110 1.85569 2.00939 1.86660 1.94376 1.89463 1.87863 1.86530 2.02266 1.90217 1.85814 1.88879 1.92511 1.86045 1.99455 1.91045 1.85905 1.93468 1.89585 1.86314 2.01127 1.88504 1.91232 1.90695 1.89030 1.85148 2.00786 1.88317 1.91402 1.91438 1.89069 1.84711 1.92172 1.90319 1.97201 1.89340 1.90818 1.86302 1.85563 1.89968 1.89897 1.97236 1.94219 1.89331 1.98391 2.14273 2.15613 1.96052 2.07716 2.24550 1.94990 2.07745 2.25578 -0.00431 3.14106 0.00164 -3.12939 0.01775 -3.13559 -2.89360 -0.76391 1.29615 -1.33479 0.84664 2.86805 2.68017 -1.42159 0.59982 1.01115 3.11757 -1.13355 -3.00175 -0.89533 1.13674 -1.43216 2.77554 0.70694 2.56174 0.48626 -1.58234 -0.96815 -3.10872 1.13552 -3.12731 1.01531 -1.02364 1.09696 -1.04361 -3.08255 0.96760 3.09694 -1.14304 3.12808 -1.02577 1.01744 -1.10270 1.02664 3.06985 -1.01582 3.14096 1.09584 3.11720 0.99079 -1.05434 1.05646 -1.06994 -3.11507 0.97612 3.11654 -1.13054 3.11698 -1.02578 1.01033 -1.12523 1.01519 3.05131 -0.97199 1.13259 -3.11281 -3.10884 -1.00426 1.03353 1.13444 -3.04416 -1.00638 -1.14053 1.97801 0.98808 -2.17656 3.03619 -0.12845 -2.13660 0.99289 1.98429 -1.16941 -0.08051 3.04898 -0.96135 1.13882 -3.09911 -3.09586 -0.99569 1.04956 1.14478 -3.03824 -0.99298 0.95839 -1.14130 3.09659 -1.14533 3.03816 0.99287 3.09458 0.99489 -1.05041 3.11618 -0.05524 -0.00466 3.10710 -3.11503 0.02233 0.00584 -3.13999 1.53782 -2.61061 -0.61006 -0.65156 1.48320 -2.79943 -2.67800 -0.54324 1.45731 -1.26378 0.91776 2.92596 2.92838 -1.17326 0.83493 0.91530 3.09684 -1.17815 -0.63596 -2.77321 1.50060 -2.77779 1.36815 -0.64122 1.47635 -0.66090 -2.67028 1.48382 -0.65933 -2.66341 -0.68484 -2.82799 1.45112 -2.72664 1.41339 -0.59069 -0.66870 1.45766 -2.81715 1.45678 -2.70005 -0.69167 -2.81700 -0.69065 1.31773 3.10628 1.02344 -1.11177 -1.09545 3.10490 0.96969 0.93001 -1.15283 2.99515 0.00130 3.13097 -3.11020 0.01947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.008516 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.001180e-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 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 23 24 13 21 13 14 15 20 6 7 8 25 9 26 27 10 28 29 12 13 30 11 31 32 11 33 34 35 36 22 23 16 37 38 17 39 40 18 41 42 19 43 44 19 45 46 47 48 21 49 50 51 52 24 53 54 55 1.7946 1.7977 1.3935 1.4967 1.2538 1.4911 1.4842 1.4847 1.5494 1.5515 1.5686 1.1105 1.5475 1.1057 1.1115 1.5471 1.1075 1.1108 1.5244 1.5311 1.1053 1.5467 1.1074 1.1098 1.5466 1.1097 1.1074 1.1101 1.1073 1.4517 1.3863 1.5472 1.12 1.1053 1.5466 1.1071 1.1235 1.5534 1.1083 1.1059 1.5495 1.1073 1.1085 1.5515 1.1083 1.1086 1.1096 1.1078 1.5339 1.1048 1.1162 1.1042 1.1034 1.3821 1.0927 1.0892 1.0883 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 13 14 14 15 6 6 6 7 7 8 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 12 12 13 6 6 6 11 11 31 7 7 7 11 11 33 9 9 9 10 10 35 8 8 22 2 2 3 4 4 4 16 16 37 4 4 4 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 19 19 45 17 17 17 18 18 47 4 4 4 21 21 49 2 2 2 20 20 51 12 12 24 1 1 12 1 1 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 21 15 20 20 7 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 13 30 13 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 22 23 23 3 8 8 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 19 45 46 45 46 46 18 47 48 47 48 48 21 49 50 49 50 50 20 51 52 51 52 52 24 53 53 12 54 54 22 55 55 89.8212 116.5274 114.6629 112.5477 112.3093 110.2116 111.2571 108.6388 111.1017 108.1458 107.3607 111.5772 110.1662 108.9122 110.1221 109.1319 106.7995 111.7402 110.2411 108.9428 109.4891 109.3539 106.9495 112.7119 109.4789 108.5706 109.2756 109.1031 107.5662 111.5402 109.7658 109.1223 110.3607 109.1772 106.7462 111.4546 109.0697 109.8877 109.1533 110.3549 106.7965 110.8547 109.1602 110.3366 109.2055 110.2952 106.8924 123.8171 123.7097 112.4607 123.1337 111.2184 125.644 112.9559 111.3276 107.0826 110.4823 108.3514 106.3161 115.131 106.9568 111.3726 108.5483 107.6328 106.8712 115.892 108.9847 106.4667 108.2184 110.3004 106.5946 114.282 109.4603 106.5127 110.8486 108.6246 106.7505 115.2436 108.0074 109.5679 109.257 108.3029 106.0783 115.043 107.9011 109.6658 109.6877 108.3238 105.8297 110.1129 109.0472 112.9947 108.4835 109.3269 106.7306 106.3116 108.8278 108.811 113.0006 111.2941 108.4862 113.666 122.7589 123.552 112.3304 119.01 128.6595 111.7211 119.0247 129.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 24 24 23 23 21 21 13 13 13 15 15 15 20 20 20 14 14 14 20 20 20 14 14 14 15 15 15 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 13 13 30 30 5 5 12 12 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 23 23 8 8 22 22 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 4 4 4 49 49 49 50 50 50 12 12 53 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 23 23 24 24 13 13 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 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 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 12 54 22 55 3 8 20 51 52 16 37 38 16 37 38 17 39 40 17 39 40 21 49 50 21 49 50 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 30 12 13 30 12 13 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 22 23 22 23 22 23 2 3 2 3 2 3 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 24 53 24 53 1 54 1 54 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 19 45 46 19 45 46 19 45 46 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 2 51 52 2 51 52 2 51 52 1 55 1 -0.1519 179.976 0.0157 -179.339 1.0468 -179.6331 -165.9217 -43.9213 74.1165 -76.5255 48.4571 164.2739 153.4644 -81.553 34.2638 57.9495 178.6377 -64.9298 -171.9234 -51.2352 65.1972 -81.9946 159.0841 40.5718 146.8022 27.8809 -90.6313 -55.4583 -178.0974 65.0756 -179.1606 58.2002 -58.6267 62.8632 -59.776 -176.6029 55.4319 177.4277 -65.5032 179.2244 -58.7799 58.2893 -63.1918 58.8039 175.8731 -58.2636 179.8909 62.7263 178.542 56.6965 -60.4681 60.4819 -61.3636 -178.5282 55.9194 178.5564 -64.7868 178.5838 -58.7792 57.8776 -64.4857 58.1512 174.808 -55.6889 64.8983 -178.3454 -178.1159 -57.5287 59.2276 65.0069 -174.4059 -57.6496 -65.3945 113.2222 56.5659 -124.8174 173.9198 -7.4634 -122.2753 57.0241 113.8378 -66.8628 -4.4807 174.8187 -55.0745 65.2589 -177.5572 -177.37 -57.0366 60.1473 65.5996 -174.067 -56.8831 54.907 -65.3995 177.4138 -65.6312 174.0624 56.8757 177.295 56.9885 -60.1982 178.5163 -3.1744 -0.2386 178.0707 -178.5105 1.3463 0.246 -179.8973 88.0829 -149.6066 -34.9844 -37.3573 84.9532 -160.4246 -153.4529 -31.1424 83.4798 -72.373 52.6217 167.6815 167.8125 -67.1927 47.8671 52.4805 177.4752 -67.465 -36.347 -158.8044 86.0696 -159.0621 78.4805 -36.6455 84.6847 -37.7727 -152.8987 85.0156 -37.783 -152.6081 -39.2412 -162.0398 83.135 -156.2281 80.9734 -33.8518 -38.389 83.4484 -161.4839 83.3973 -154.7653 -39.6976 -161.4802 -39.6429 75.4249 177.9593 58.65 -63.7042 -62.7753 177.9154 55.5612 53.2581 -66.0512 171.5946 0.1192 179.3905 -178.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2844999999998 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.3205 1.6614 1.7871 2.7745 -143.3352 -153.4225 -153.2324 0.8477 -3.8139 -1.3277 6.6615 -3.4258 -3.2357 0.8477 -3.8139 -1.3277 -108.8936 51.3625 -6.5226 -19.9951 14.0791 -19.6871 -7.9269 8.3144 -13.3389 16.3310 -15415.5689 -3841.1230 -858.7754 294.2978 -207.8217 250.9306 79.9334 -50.7668 38.8069 -3184.0120 -2661.7479 -743.5015 73.1060 -83.8376 55.4913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2844999999998 AuxInfo=1/0/N:18,19,11,9,10,16,17,6,7,22,14,15,20,21,24,23,5,12,8,13,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,15.3,16.3,18.3,20.3,22.1/rA:55SOO1NCCCCCCCC3C3CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s2s3s8;s4;s4;s14;s15;s16;s17s18;s4;s2s20;s12;s1s12;s1s22;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106240 0.0824535 0.0697921 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= 290 290 291 291 291 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 109407 LenC2= 17480 LenP2D= 52359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.32D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 288 290 290 290 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1381.89678917532 -1381.93321916169 -0.036429986368 -1382.37998847571 -0.446769314025 -1382.10927741397 0.270711061743 -1382.51224637103 -0.402968957067 -1382.53420365795 -0.021957286913 -1382.53832423355 -0.004120575599 -1382.53850299060 -0.000178757055 -1382.53850724643 -0.000004255830 -1382.53855815681 -0.000050910379 -1382.53855781466 0.000000342152 -1382.53855887740 -0.000001062737 -1382.53855924613 -0.000000368735 -1382.53855926767 -0.000000021535 -1382.53855926828 -0.000000000618 -1382.53855926862 -0.000000000336 -1382.53855926860 0.000000000023 -1382.53855927 17 1.378108690781e+03 -7.664178358178e+03 2.690219269802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236375. IVT= 311300 IEndB= 311300 NGot= 4160749568 MDV= 2998553154 LenX= 2998553154 LenY= 2998456613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19505680e-01 6.53656052e-01 7.03107557e-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 16 8 8 7 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 0.025174666 -0.043875710 0.025553167 0.016399531 0.001553383 0.023598885 -0.007175612 -0.003985781 -0.040247976 0.008558197 -0.005036952 0.000100277 0.001051250 0.007529062 -0.001934600 0.004949490 0.000557560 -0.001683026 0.000362074 0.004036999 -0.001080737 -0.002023124 -0.012511276 0.010253667 0.001223101 0.002213994 0.001744668 -0.001567955 0.003265930 0.000680587 0.002995326 0.004875557 -0.000820239 -0.013368390 0.011553332 -0.001065147 0.025476706 0.003481576 0.030674183 -0.004615875 -0.001759398 -0.015091996 -0.004957108 -0.015177554 -0.006286596 -0.001691619 0.001877111 -0.004857957 -0.000025666 0.002595032 0.006448669 -0.008993288 0.006857576 -0.005744709 -0.007464915 -0.000191229 -0.000114196 0.009294135 -0.008047726 0.000969349 -0.025327349 -0.002611236 -0.012868879 0.003771948 -0.000444004 -0.009129386 -0.017467906 0.018931781 0.016128939 0.004946929 0.004767162 -0.033576122 0.001525758 -0.002364950 -0.007133966 0.001231283 -0.007993031 -0.000495682 -0.003476287 -0.000725551 0.007658249 -0.006436233 -0.003997950 -0.003924924 -0.002504998 -0.001069632 0.007552362 -0.002399685 0.001537328 0.003017250 0.006714047 0.000341203 0.003634004 0.002882812 -0.000282888 -0.007452059 0.002057077 0.000063654 -0.007703237 -0.004996951 0.005921565 -0.000276181 -0.002138237 0.000825969 0.007886921 0.003445337 0.007217968 -0.000775667 -0.005096202 0.008892838 0.010138070 0.009425673 -0.001613140 0.000767246 0.006797986 -0.004145374 0.001265968 -0.003565560 0.008997532 0.011779529 0.000747626 0.005568957 -0.004479507 0.005420214 -0.005246105 0.000896548 0.002284871 -0.002985701 -0.005689045 -0.001487697 -0.004790370 0.005474648 -0.004456205 -0.002688158 -0.004919021 -0.002888731 0.007084352 0.000333647 0.003093782 0.002603680 0.006781005 -0.007305436 0.000114208 0.001411381 -0.003133091 -0.005158498 0.002293333 0.003569741 0.011555574 0.005240892 -0.003222347 0.003672737 -0.007378874 -0.003233245 -0.003064209 -0.004582490 -0.003118431 0.003444055 -0.004482695 -0.001792016 0.000659417 0.004600597 0.002530601 -0.002830668 -0.003089126 0.043875710 0.009330035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.56063216520 -1382.56091695554 -0.000284790343 -1382.56091644906 0.000000506481 -1382.56144555195 -0.000529102892 -1382.56144373060 0.000001821350 -1382.56144662037 -0.000002889766 -1382.56144673068 -0.000000110314 -1382.56144687188 -0.000000141201 -1382.56144687622 -0.000000004340 -1382.56144687697 -0.000000000746 -1382.56144687703 -0.000000000063 -1382.56144687702 0.000000000006 -1382.56144688 12 1.376404134764e+03 -7.593145956872e+03 2.655857038824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236375. IVT= 311300 IEndB= 311300 NGot= 4160749568 MDV= 2998553154 LenX= 2998553154 LenY= 2998456613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.113707 -18.804515 -18.757454 -13.987852 -10.024675 -9.948022 -9.925235 -9.923911 -9.923308 -9.923298 -9.919011 -9.916899 -9.915892 -9.903866 -9.903731 -9.889533 -9.888413 -9.887689 -9.887592 -9.886835 -9.885906 -9.885411 -9.885383 -9.885105 -7.715259 -5.737067 -5.732299 -5.727074 -1.004541 -0.927154 -0.836819 -0.804410 -0.758893 -0.725254 -0.718218 -0.690683 -0.684095 -0.665455 -0.661774 -0.655948 -0.627598 -0.604599 -0.593231 -0.558432 -0.542460 -0.531019 -0.516387 -0.509928 -0.501296 -0.490516 -0.490042 -0.481501 -0.450201 -0.443886 -0.436123 -0.428601 -0.423438 -0.408882 -0.405902 -0.399553 -0.388128 -0.385892 -0.382772 -0.377399 -0.372235 -0.366871 -0.363147 -0.357188 -0.353303 -0.349409 -0.338812 -0.331600 -0.329061 -0.328070 -0.321851 -0.318905 -0.317054 -0.307232 -0.303933 -0.298957 -0.297349 -0.292949 -0.288415 -0.287491 -0.274001 -0.269348 -0.267801 -0.264304 -0.259092 -0.254854 -0.252962 -0.227822 -0.218316 -0.205211 -0.162370 -0.051882 -0.039016 0.008592 0.025220 0.047053 0.054469 0.076835 0.083717 0.092091 0.096417 0.102787 0.104017 0.104568 0.106938 0.107820 0.111618 0.112697 0.118356 0.120015 0.127027 0.129887 0.131062 0.136275 0.139475 0.142169 0.147615 0.153973 0.159168 0.163957 0.165074 0.165987 0.168025 0.172627 0.182396 0.185294 0.189947 0.191223 0.193624 0.195293 0.196025 0.198766 0.204690 0.208978 0.211266 0.213905 0.216861 0.218615 0.221612 0.230522 0.236856 0.239656 0.240895 0.245520 0.254829 0.256736 0.259080 0.267776 0.273590 0.283564 0.287131 0.290835 0.291490 0.300199 0.303883 0.307742 0.311060 0.311555 0.313960 0.320865 0.324206 0.325830 0.330427 0.336597 0.342414 0.353272 0.353604 0.359605 0.361962 0.368055 0.377098 0.380040 0.388565 0.390112 0.392219 0.395341 0.404974 0.411723 0.421566 0.424349 0.431106 0.440291 0.444218 0.450171 0.453857 0.458492 0.466202 0.474906 0.477921 0.488794 0.491939 0.497041 0.497957 0.508485 0.512805 0.524956 0.530404 0.539120 0.543891 0.554535 0.571807 0.575439 0.579719 0.588274 0.593286 0.612153 0.624201 0.645906 0.674383 0.680457 0.688202 0.694662 0.711891 0.733001 0.759575 0.766509 0.773464 0.789862 0.801201 0.822609 0.847860 0.856411 0.863936 0.864708 0.876904 0.893666 0.894317 0.913376 0.935214 0.947291 0.948106 0.959335 0.966942 0.972716 0.980959 0.982418 0.991502 1.003525 1.011145 1.018625 1.034054 1.047165 1.069299 1.071683 1.083355 1.098234 1.105675 1.110898 1.118951 1.123028 1.133932 1.139401 1.141806 1.152943 1.161077 1.163719 1.179253 1.190260 1.197783 1.200619 1.206658 1.226278 1.233232 1.250045 1.274573 1.311229 1.317942 1.335200 1.357562 1.390410 1.402198 1.430338 1.478904 1.527242 1.569010 1.600729 1.725807 1.784296 5.092346 5.117851 5.218626 7.366242 22.360844 22.468061 22.478059 22.514435 22.518859 22.532580 22.564132 22.594955 22.603942 22.615703 22.636512 22.650919 22.662736 22.669440 22.675282 22.689507 22.705018 22.705916 22.715508 22.724782 31.543126 41.521314 41.572282 191.611555 121.096101 29.115400 29.116776 22.049460 15.955854 15.958088 15.955308 15.954171 15.957165 15.955598 15.955199 15.958781 15.958502 15.958578 15.954683 15.957842 15.958585 15.957341 15.958720 15.958202 15.958456 15.958395 15.957781 15.957319 18.391936 17.454238 17.460161 17.469971 2.486098 2.810137 1.715588 1.665986 1.379580 1.405886 1.470907 1.422711 1.609110 1.637646 1.585527 1.607738 1.636112 1.578042 1.422728 1.583300 1.370508 1.440737 1.506706 1.447362 1.511821 1.181138 1.331357 1.375420 1.279639 1.288089 1.176891 1.178772 1.065703 1.144514 1.534564 1.315379 1.319060 1.103351 1.101165 1.169166 1.257825 1.311209 1.367149 1.236716 1.379059 1.364281 1.221915 1.264339 1.241958 1.170430 1.390310 1.384506 1.472912 1.270346 1.718069 1.442579 1.750060 1.198138 1.237297 1.494797 1.330013 1.084335 1.310275 1.160356 1.409770 2.209189 1.410425 2.244440 1.644385 1.373150 1.694789 1.985846 1.937507 1.984104 1.628115 2.094474 2.051894 1.142708 1.043795 1.185939 1.169203 1.087263 1.056375 1.170324 1.112779 1.060556 1.213660 1.219702 1.227646 1.198776 1.233549 1.260758 1.141265 1.158639 1.302725 1.325373 1.402918 1.368749 1.463469 1.268780 1.246520 1.282796 1.310295 1.540123 1.514972 1.329777 1.268254 1.390225 1.318329 1.304778 1.337589 1.442679 1.360890 1.293618 1.297845 1.410696 1.359796 1.262399 1.303196 1.393990 1.233762 1.420124 1.290996 1.568294 1.265073 1.421175 1.348814 1.487513 1.511535 1.300356 1.288871 1.555284 1.584005 1.226431 1.626754 1.602598 1.839166 1.643782 1.702867 1.541512 1.681913 1.666901 1.411087 1.720253 1.760365 1.720149 1.678098 1.560535 1.640656 1.804779 1.483448 1.617191 1.818289 1.792079 1.874417 2.274356 1.864927 2.008509 2.070559 2.192008 1.703339 2.332602 2.339905 2.377508 2.254473 2.255624 2.337038 2.598564 2.506720 2.460869 2.523717 2.476391 2.500406 2.379451 2.161575 2.186031 2.176301 2.360652 2.038772 2.034352 2.171391 2.018989 2.051419 2.209783 2.279506 1.939438 1.948480 2.307686 2.264676 2.589984 1.971866 2.257710 1.763077 2.073959 1.909599 2.506506 2.273370 2.433758 2.223655 2.738536 2.791198 2.767615 2.908022 2.932538 2.849025 2.731833 2.804326 2.875491 2.931174 2.940014 3.034076 2.909768 2.978538 2.928115 3.075756 2.875669 2.993892 3.017159 3.004403 3.063275 2.968128 2.805438 2.855859 2.760729 2.645371 2.775407 2.775769 2.675617 2.734513 2.732281 2.669798 2.734916 2.693071 2.688494 2.700037 2.724202 2.721610 2.815352 2.747770 2.762173 2.705655 2.854364 2.785929 2.751480 2.781292 2.695223 2.848431 2.761577 2.793223 2.866494 3.044144 2.914313 2.963024 3.118002 3.194027 3.663508 5.079224 5.376306 13.839976 13.897125 13.876024 29.740878 57.406311 57.413485 57.402383 57.413566 57.410174 57.404167 57.405998 57.397275 57.414693 57.412288 57.392144 57.386279 57.405207 57.388750 57.362587 57.395381 57.373383 57.388989 57.397057 57.380482 80.072248 105.848372 105.839133 495.180381 1.376404134764D+03 PT6971.500S 2017-05-30T23:15:06.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74101 1.22741 0.97667 1.00836 1.09345 0.79915 1.80251 1.80173 1.79437 0.20966 0.20950 0.21050 0.75981 0.75358 0.66051 0.66744 0.58049 0.33873 1.13230 0.85931 0.94695 0.88344 0.99892 1.25588 1.20335 0.12766 0.45284 0.37416 1.13247 0.85919 0.97346 0.84407 1.30988 1.02058 1.07070 0.43468 0.36926 0.19723 1.15939 0.83084 0.83373 0.75085 0.89921 1.03848 1.08644 0.03774 0.17032 0.24102 1.17429 0.81407 0.72494 0.56048 0.87203 0.85287 0.91187 0.00632 -0.00807 0.12804 1.17424 0.81415 0.72298 0.62490 0.88728 0.89963 0.89640 0.14187 0.11869 0.17489 1.17423 0.81414 0.72183 0.63255 0.89449 0.86949 0.92100 0.15544 0.05619 0.21994 1.17421 0.81383 0.71878 0.70254 0.86642 0.88430 0.92455 0.05390 0.05360 0.17701 1.17425 0.81421 0.72353 0.61268 0.89540 0.86394 0.91955 0.14970 0.05955 0.21244 1.17425 0.81421 0.72313 0.61471 0.88666 0.88830 0.90420 0.10831 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74105 1.22734 0.97767 1.00803 1.09385 0.83489 1.80309 1.80042 1.79206 0.20998 0.21014 0.21119 0.76089 0.73024 0.62561 0.72848 0.61198 0.35958 1.13242 0.85924 0.95216 0.90135 0.97943 1.24545 1.18667 0.16523 0.45819 0.38392 1.13252 0.85915 0.97413 0.86010 1.30244 1.02512 1.05173 0.44865 0.38363 0.21024 1.15939 0.83092 0.82875 0.74835 0.88859 1.04530 1.07790 0.04789 0.20022 0.25302 1.17436 0.81409 0.72352 0.58240 0.86110 0.83471 0.90754 0.00941 0.00058 0.12868 1.17429 0.81418 0.72138 0.64343 0.87454 0.89379 0.89091 0.13012 0.12662 0.17271 1.17429 0.81417 0.72066 0.64791 0.89014 0.85876 0.91048 0.16523 0.05652 0.20336 1.17427 0.81387 0.71859 0.71279 0.85407 0.87336 0.92208 0.05310 0.06299 0.18673 1.17430 0.81424 0.72230 0.63095 0.88946 0.85225 0.91082 0.15299 0.05793 0.20228 1.17430 0.81424 0.72201 0.63266 0.87408 0.88002 0.89897 0.09883 0.13256 0.18490 1.17431 0.81428 0.72357 0.62185 0.86618 0.88731 0.89809 0.08336 0.13593 0.17858 1.17439 0.81398 0.75292 0.36416 0.82627 0.86452 0.89848 0.08292 -0.11063 -0.28239 1.17466 0.81377 0.80286 0.29869 0.86316 0.71203 0.84939 0.05036 0.17249 0.04963 1.17435 0.81419 0.73253 0.63648 0.92069 0.81331 0.88916 0.12074 0.11873 0.13577 1.17437 0.81421 0.73441 0.61816 0.85653 0.91237 0.84800 0.08323 0.17754 0.15140 1.17431 0.81421 0.72565 0.62483 0.85158 0.92704 0.87626 0.05925 0.20236 0.14269 1.17430 0.81420 0.72422 0.62931 0.85962 0.88098 0.91584 0.07780 0.14734 0.15248 1.17432 0.81426 0.72558 0.61048 0.86787 0.90691 0.87133 0.12177 0.19251 0.12069 1.17432 0.81425 0.72491 0.62098 0.90256 0.86982 0.87651 0.16392 0.12310 0.13087 1.17432 0.81418 0.73268 0.63681 0.80085 0.95083 0.88640 0.02838 0.23149 0.12327 1.17445 0.81406 0.75138 0.61779 0.69102 0.97751 0.90447 0.02341 0.21655 0.10073 1.17437 0.81407 0.75294 0.50358 0.82359 0.86725 0.93031 0.13486 0.07215 0.16336 1.17438 0.81406 0.73549 0.82449 0.82709 0.82184 0.95775 0.24761 0.16072 0.25846 1.17443 0.81415 0.75036 0.68006 0.86116 0.88993 0.84404 0.25457 0.17762 0.12592 0.51461 0.24912 0.51446 0.25455 0.51294 0.30321 0.51652 0.26691 0.51295 0.29332 0.51132 0.24065 0.51499 0.28612 0.51329 0.29086 0.51324 0.28934 0.51506 0.28714 0.51338 0.29892 0.51530 0.28447 0.51185 0.30010 0.51958 0.28202 0.51805 0.27098 0.51141 0.32164 0.51423 0.29250 0.51161 0.26806 0.51153 0.28239 0.51379 0.29586 0.51538 0.27935 0.51570 0.28527 0.51480 0.29295 0.51528 0.28130 0.51512 0.26278 0.51166 0.28402 0.51281 0.25822 0.51218 0.25001 0.50782 0.21291 0.50877 0.21461 0.50793 0.22869 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 S O O N 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 0.273503 -0.264058 -0.247706 -0.080338 -0.036382 -0.441963 -0.441517 -0.371835 -0.407514 -0.412559 -0.383471 0.615381 0.212948 -0.355965 -0.370204 -0.398192 -0.376086 -0.405737 -0.401234 -0.379211 -0.271382 -0.236486 -0.821912 -0.572240 0.236271 0.230993 0.183848 0.216571 0.193726 0.248032 0.198891 0.195846 0.197426 0.197793 0.187708 0.200230 0.188050 0.198406 0.210970 0.166944 0.193264 0.220325 0.206074 0.190353 0.205267 0.199030 0.192247 0.203422 0.222109 0.204324 0.228964 0.237804 0.279267 0.276615 0.263387 0.00000 -6.25338458e-01 6.05089597e-01 6.42214303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5895 1.5380 1.6323 2.7489 -144.6246 -153.9661 -152.5466 1.8839 -2.7849 0.1851 5.7545 -3.5870 -2.1675 1.8839 -2.7849 0.1851 -131.2012 53.8058 -7.6151 -22.7534 20.6537 -14.6772 -6.0470 3.0702 -16.9192 17.8765 -16014.5086 -3959.5929 -881.9443 258.0949 -189.1603 197.0935 59.0448 -68.7914 12.9340 -3304.5860 -2747.2143 -756.4296 54.5501 -97.3992 18.6352 0 -1382.5614469 5.521E-9 4.635E-5 4.2783305,-2.6668572,-1.6114734,1.4006342,-2.0705273,0.1375912 C01[X(C20H31N1O2S1)] -0.6253385 0.6050896 0.6422143 @ 0.000157239 -0.000099169 0.000100778 -0.000173938 -0.000062714 0.000053189 0.000008376 -0.000003772 0.000104878 -0.000001422 -0.000064998 -0.000142480 -0.000047599 0.000016230 -0.000014982 0.000020939 0.000003170 0.000001505 0.000000935 -0.000001087 -0.000015296 -0.000005270 0.000004406 -0.000010973 0.000005802 -0.000033489 0.000002601 -0.000010794 0.000005103 -0.000000924 0.000001728 0.000012900 -0.000016934 0.000093731 -0.000019616 0.000011904 0.000105472 0.000022952 -0.000189216 -0.000007476 0.000091050 0.000021775 -0.000094306 0.000001813 0.000115525 -0.000012977 -0.000003939 -0.000004965 0.000051513 -0.000004593 0.000011888 0.000006788 0.000004719 -0.000017978 0.000005990 -0.000030373 0.000032087 0.000062340 0.000055243 0.000084341 0.000080434 0.000057237 0.000049736 0.000024504 -0.000005103 0.000046480 -0.000200980 0.000108015 0.000009882 -0.000103208 0.000071169 -0.000162282 0.000006761 0.000007696 0.000013684 -0.000011816 0.000009481 -0.000002327 -0.000004785 0.000008203 -0.000020601 0.000004719 0.000005969 0.000015320 -0.000002125 0.000001775 -0.000022423 0.000010325 0.000005392 0.000003330 -0.000012241 0.000011751 -0.000025758 -0.000006627 0.000009101 -0.000001064 -0.000002726 -0.000000861 -0.000003851 0.000009280 -0.000000453 -0.000022408 -0.000001315 -0.000002150 -0.000021992 -0.000010376 -0.000004054 -0.000005416 0.000015105 -0.000029271 -0.000012640 -0.000015869 -0.000008910 0.000000507 0.000004474 0.000005199 -0.000000998 0.000022580 -0.000021968 -0.000027791 -0.000008297 -0.000035782 -0.000010769 -0.000005148 -0.000001768 0.000023301 -0.000000356 0.000006581 0.000020860 0.000002610 0.000002286 -0.000004983 0.000003239 0.000014644 0.000008582 0.000011028 -0.000010520 0.000012511 -0.000007934 -0.000005459 -0.000007218 0.000015814 -0.000010046 0.000010329 -0.000009165 -0.000004309 -0.000004701 -0.000018665 -0.000020854 -0.000013747 -0.000006924 -0.000016688 -0.000008977 0.000010081 -0.000002700 0.000016837 0.000012992 -0.000023342 -0.000001937 0.000023039 -0.000002164 0.000005295 0.000004500 -0.000011934 0.000018504 318.2844999999998 AuxInfo=1/0/N:18,19,11,9,10,16,17,6,7,22,14,15,20,21,24,23,5,12,8,13,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,15.3,16.3,18.3,20.3,22.1/rA:55SOO1NCCCCCCCC3C3CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s2s3s8;s4;s4;s14;s15;s16;s17s18;s4;s2s20;s12;s1s12;s1s22;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066384 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H31NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2844999999998 0 1 AuxInfo=1/0/N:18,19,11,9,10,16,17,6,7,22,14,15,20,21,24,23,5,12,8,13,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,15.3,16.3,18.3,20.3,22.1/rA:55SOO1NCCCCCCCC3C3CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s2s3s8;s4;s4;s14;s15;s16;s17s18;s4;s2s20;s12;s1s12;s1s22;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12249.inp" -scrdir="/scratch/" chk=000066384-Freq.chk nprocshared=8 mem=31GB #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 000066384 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 32 16 16 14 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 31.9720718 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 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 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 (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| 0.000324 0.000071 0.076401 0.023249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.246740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2178.3232683789 310 712 310 95 95 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 55 55 55 1.00e+00 60 F C20H31NO2S 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 0 318.2844999999998 AuxInfo=1/0/N:18,19,11,9,10,16,17,6,7,22,14,15,20,21,24,23,5,12,8,13,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,15.3,16.3,18.3,20.3,22.1/rA:55SOO1NCCCCCCCC3C3CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s2s3s8;s4;s4;s14;s15;s16;s17s18;s4;s2s20;s12;s1s12;s1s22;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106240 0.0824535 0.0697921 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= 22155 NPrTT= 109407 LenC2= 17480 LenP2D= 52359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.32D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 290 291 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1381.96300199330 -1381.94823169157 0.014770301732 -1382.36704867568 -0.418816984110 -1382.02165441177 0.345394263903 -1382.50761975896 -0.485965347186 -1382.55350474694 -0.045884987984 -1382.56040517539 -0.006900428446 -1382.56080132248 -0.000396147094 -1382.56081440507 -0.000013082590 -1382.56081971495 -0.000005309877 -1382.56144320040 -0.000623485447 -1382.56144365478 -0.000000454383 -1382.56144371637 -0.000000061588 -1382.56144427867 -0.000000562300 -1382.56144431067 -0.000000031999 -1382.56144431132 -0.000000000654 -1382.56144431177 -0.000000000450 -1382.56144431171 0.000000000056 -1382.56144431180 -0.000000000090 -1382.56144431 19 1.376404118722e+03 -7.593145888758e+03 2.655857057346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236895. IVT= 311820 IEndB= 311820 NGot= 4160749568 MDV= 2998552634 LenX= 2998552634 LenY= 2998456093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176941170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.01D+02 6.20D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.31D+02 2.75D+00. 165 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.72D-01 5.63D-02. 165 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.94D-04 2.41D-03. 82 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.45D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.19D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.15D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 749 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.881 21.383 235.304 -0.273 5.663 206.765 374.530 55.511 378.443 -4.654 15.411 428.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4807.900S 2017-05-30T23:25:28.000+02:00 -88.11371 -18.80451 -18.75745 -13.98785 -10.02467 -9.94802 -9.92523 -9.92391 -9.92331 -9.92330 -9.91902 -9.91690 -9.91589 -9.90387 -9.90373 -9.88954 -9.88841 -9.88769 -9.88758 -9.88684 -9.88591 -9.88541 -9.88538 -9.88511 -7.71526 -5.73707 -5.73230 -5.72707 -1.00454 -0.92715 -0.83682 -0.80441 -0.75889 -0.72525 -0.71822 -0.69068 -0.68409 -0.66546 -0.66177 -0.65595 -0.62760 -0.60460 -0.59323 -0.55843 -0.54246 -0.53102 -0.51639 -0.50993 -0.50130 -0.49052 -0.49004 -0.48150 -0.45020 -0.44389 -0.43612 -0.42860 -0.42344 -0.40888 -0.40590 -0.39955 -0.38813 -0.38589 -0.38277 -0.37740 -0.37223 -0.36687 -0.36315 -0.35719 -0.35330 -0.34941 -0.33881 -0.33160 -0.32906 -0.32807 -0.32185 -0.31891 -0.31705 -0.30723 -0.30393 -0.29896 -0.29735 -0.29295 -0.28842 -0.28749 -0.27400 -0.26935 -0.26780 -0.26430 -0.25909 -0.25485 -0.25296 -0.22782 -0.21832 -0.20521 -0.16237 -0.05188 -0.03901 0.00859 0.02522 0.04706 0.05447 0.07685 0.08372 0.09210 0.09642 0.10279 0.10402 0.10457 0.10694 0.10782 0.11162 0.11270 0.11836 0.12001 0.12703 0.12989 0.13106 0.13627 0.13948 0.14217 0.14762 0.15398 0.15917 0.16396 0.16508 0.16599 0.16803 0.17263 0.18240 0.18529 0.18995 0.19122 0.19362 0.19529 0.19603 0.19877 0.20469 0.20898 0.21127 0.21391 0.21686 0.21862 0.22161 0.23052 0.23686 0.23966 0.24090 0.24552 0.25483 0.25674 0.25909 0.26778 0.27360 0.28357 0.28713 0.29084 0.29150 0.30020 0.30388 0.30775 0.31106 0.31156 0.31396 0.32087 0.32421 0.32584 0.33043 0.33659 0.34242 0.35327 0.35360 0.35961 0.36196 0.36805 0.37710 0.38005 0.38857 0.39012 0.39221 0.39534 0.40498 0.41173 0.42157 0.42435 0.43111 0.44029 0.44422 0.45016 0.45385 0.45849 0.46620 0.47490 0.47791 0.48879 0.49194 0.49704 0.49796 0.50849 0.51281 0.52496 0.53039 0.53912 0.54388 0.55453 0.57180 0.57544 0.57972 0.58828 0.59328 0.61214 0.62422 0.64592 0.67438 0.68046 0.68820 0.69466 0.71188 0.73300 0.75957 0.76652 0.77347 0.78987 0.80120 0.82261 0.84786 0.85641 0.86394 0.86471 0.87691 0.89367 0.89433 0.91338 0.93521 0.94729 0.94811 0.95934 0.96694 0.97272 0.98096 0.98243 0.99150 1.00352 1.01114 1.01862 1.03405 1.04716 1.06931 1.07169 1.08336 1.09824 1.10568 1.11089 1.11895 1.12303 1.13393 1.13940 1.14181 1.15294 1.16108 1.16373 1.17925 1.19027 1.19779 1.20062 1.20666 1.22628 1.23323 1.25005 1.27457 1.31123 1.31794 1.33520 1.35756 1.39041 1.40220 1.43034 1.47890 1.52724 1.56902 1.60073 1.72583 1.78431 5.09234 5.11785 5.21863 7.36624 22.36084 22.46806 22.47806 22.51444 22.51886 22.53258 22.56414 22.59496 22.60394 22.61570 22.63651 22.65092 22.66274 22.66944 22.67528 22.68951 22.70502 22.70591 22.71551 22.72478 31.54313 41.52132 41.57229 191.61155 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 S O O N 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 0.273479 -0.264104 -0.247747 -0.080358 -0.036365 -0.441931 -0.441558 -0.371823 -0.407589 -0.412585 -0.383375 0.615295 0.213051 -0.355945 -0.370115 -0.398213 -0.376239 -0.405640 -0.401223 -0.379247 -0.271358 -0.236487 -0.821871 -0.572207 0.236251 0.230990 0.183844 0.216567 0.193742 0.248057 0.198903 0.195860 0.197430 0.197798 0.187683 0.200214 0.188031 0.198406 0.210961 0.166942 0.193258 0.220334 0.206110 0.190383 0.205242 0.199010 0.192235 0.203423 0.222119 0.204336 0.228954 0.237793 0.279283 0.276613 0.263381 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 S O O N C C C C C C C C C C C C C C C C C C C C 0.273479 -0.264104 -0.247747 -0.080358 0.199886 -0.027097 -0.031248 -0.123765 -0.012826 -0.017357 0.004522 0.615295 0.213051 0.030492 0.007789 0.015379 0.020253 -0.001388 -0.005565 0.047208 0.195389 0.042796 -0.545258 -0.308826 0.00000 6.34526145e-01 5.82530983e-01 -6.53976555e-01 2.74880933e+02 2.13833961e+01 2.35304157e+02 -2.73413270e-01 5.66250975e+00 2.06765207e+02 -0.0003 0.0011 0.0014 2.9382 5.7168 11.6930 21.5319 31.4659 34.1148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4919 30.0425 33.9683 36.4542 45.0088 50.3504 59.0971 74.5675 87.8615 97.7188 124.7840 140.2507 149.7586 167.7743 194.6137 203.9804 221.8449 253.3379 267.4979 289.0560 294.8060 305.1555 311.4268 324.6918 327.7653 386.1454 400.5099 416.6146 425.2770 432.2601 445.0674 462.1116 507.9144 541.2383 551.4807 590.9904 624.7354 664.2595 689.1557 694.5014 708.7846 742.4216 745.9487 775.0956 783.4544 787.9389 789.9540 800.5959 809.4766 816.3681 845.5475 853.1610 873.8128 891.2299 893.5311 900.6761 901.4094 910.2269 919.3669 935.6699 957.8755 962.0214 969.9512 983.4782 1019.1726 1038.9016 1053.7353 1058.5323 1068.0819 1081.5464 1083.4905 1083.6782 1094.1401 1103.6401 1109.3835 1110.6704 1118.4235 1133.3623 1150.1490 1154.1253 1159.3177 1186.7903 1187.8846 1207.7740 1209.2812 1210.6259 1228.1653 1231.2327 1258.7600 1260.7919 1263.0175 1273.2517 1276.2778 1286.5318 1294.2633 1309.7620 1311.1937 1313.9234 1322.7913 1333.6486 1335.8668 1336.0698 1341.4243 1341.8813 1346.1693 1346.7528 1361.4105 1361.5514 1364.5928 1372.9427 1378.0205 1401.5653 1453.6938 1457.0379 1458.5873 1461.7214 1462.1556 1462.3941 1464.4471 1466.6771 1468.5028 1470.2600 1476.0700 1476.1187 1483.5554 1484.8792 1548.8291 1626.2605 2820.6796 2858.2024 2897.8694 2952.9632 2957.0508 2961.2923 2964.1824 2967.2356 2967.7406 2970.6643 2974.7016 2979.0566 2987.5669 3008.5401 3014.1860 3020.9876 3021.6712 3026.1632 3027.6235 3028.8458 3032.9886 3035.7932 3036.7645 3039.7416 3044.5318 3046.5160 3052.4479 3094.7173 3180.6887 3223.0151 3238.1419 5.7201 3.2334 4.6139 4.0048 3.8442 3.6575 4.1695 4.8681 3.5708 2.7274 4.0051 2.0330 3.5357 3.5515 3.4384 3.4612 1.8521 5.1386 4.8874 2.2918 2.3183 3.2797 4.1131 2.4035 2.7147 2.8138 2.4275 2.2759 3.1158 3.0153 3.9018 2.4647 1.8643 2.2143 2.5136 5.3500 4.7617 3.3937 1.2493 3.7812 3.7737 3.4700 1.3205 1.8542 1.7474 1.5783 1.8092 3.1818 3.6582 3.0739 2.0716 2.2341 3.7197 1.4713 1.4288 1.3924 2.1932 3.8423 2.4101 2.1897 2.2146 2.4500 3.2238 2.0022 1.9158 2.0231 2.0452 1.2412 2.3670 1.5526 2.0118 2.0195 1.2733 1.9684 2.4126 2.5410 2.5231 2.0843 1.6707 1.4425 1.8458 1.4949 1.2647 1.4303 1.5504 1.4181 1.4301 1.3038 1.2805 1.2292 1.1691 1.3039 1.1286 1.2615 1.4413 1.2632 1.3342 1.2821 1.4650 1.4313 1.4117 1.3583 1.5168 1.5270 1.4244 1.3349 1.4332 1.4561 1.4016 1.4099 2.5455 1.4290 1.0843 1.1021 6.0552 1.0817 1.0988 1.0915 1.0796 1.0831 1.0812 1.0803 1.0910 1.0965 1.0856 1.0865 6.1284 9.6389 1.0709 1.0714 1.0704 1.0664 1.0634 1.0599 1.0615 1.0620 1.0646 1.0626 1.0784 1.0639 1.0644 1.0932 1.0916 1.0602 1.0955 1.0955 1.0954 1.0998 1.0871 1.0907 1.0993 1.1008 1.1003 1.0893 1.1008 1.1084 1.0922 1.0955 1.1003 0.0012 0.0017 0.0031 0.0031 0.0046 0.0055 0.0086 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