Gaussian 09 GINC-KIMIK2032 CBGUSER 000052822 EM64L-G09RevD.01 18-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) GFInputnosymm 309.7371999999998 1 1 AuxInfo=1/0/N:18,19,15,13,14,9,7,8,20,21,16,17,10,12,5,6,22,11,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.4/rA:53ClSiON4CCCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6;s7s8;s4;s2;s3s10;s4;s4;s4;s11;s11;s13;s14;s16;s17;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31245.inp" -scrdir="/scratch/" chk=000052822.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052822 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 35 28 16 14 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 34.9688527 27.9769284 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 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 3 0 0 2 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 (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 1 2 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 3 5 6 11 12 10 13 14 15 7 23 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 16 17 35 36 18 37 38 19 39 40 41 42 43 20 44 21 45 46 47 48 49 50 51 22 52 22 53 1.7209 1.6663 1.9036 1.9035 1.8765 1.4201 1.4847 1.5348 1.5347 1.5347 1.5345 1.0953 1.0961 1.5346 1.0964 1.0949 1.5369 1.0968 1.0977 1.5369 1.0977 1.0968 1.0969 1.0968 1.516 1.0952 1.0943 1.4174 1.4176 1.0927 1.0942 1.513 1.0922 1.0954 1.513 1.0932 1.097 1.0935 1.0943 1.0948 1.3949 1.0886 1.3949 1.0887 1.0971 1.0924 1.0928 1.0976 1.0915 1.0922 1.3948 1.0869 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 10 10 10 13 13 14 2 2 2 7 7 23 2 2 2 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 4 12 12 33 2 2 16 3 3 3 10 10 35 4 4 4 18 18 37 4 4 4 19 19 39 4 4 4 41 41 42 11 11 20 11 11 21 13 13 13 46 46 47 14 14 14 49 49 50 16 16 22 17 17 22 1 1 20 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 6 11 11 12 13 14 15 14 15 15 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 16 17 17 10 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 20 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 22 52 52 22 53 53 20 21 21 111.7 111.7072 108.5777 101.7578 111.5064 111.5274 119.1415 110.7648 110.791 110.7821 108.1312 108.13 108.1349 112.6865 109.2085 108.3395 109.7935 109.2081 107.4586 112.6786 108.1503 109.8207 109.0005 109.8135 107.2105 113.6347 108.4936 109.9712 108.7333 109.1985 106.5584 113.6332 109.96 108.4918 109.2356 108.7033 106.5655 113.5903 109.8261 108.3034 109.8372 108.3122 106.7192 109.2701 109.4478 111.5347 106.9921 113.3169 106.0828 121.547 121.542 116.911 109.5553 107.5246 108.0827 110.9085 111.5015 109.1447 109.228 109.3712 108.4337 108.1996 111.5876 109.9963 109.2262 110.2952 107.0406 112.7892 110.2116 107.1058 109.7611 109.2077 108.5836 109.9375 111.0007 108.3083 121.5424 120.3501 118.1072 121.5417 120.2771 118.1811 108.2105 114.0756 113.4608 105.7199 105.3907 109.3176 107.7556 114.4723 113.9735 105.0069 105.1767 109.6125 120.0069 119.2042 120.7889 120.0024 119.2089 120.7887 120.0075 119.9968 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 2 2 2 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 2 2 17 17 2 2 16 16 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 11 11 44 44 11 11 45 45 16 16 52 52 17 17 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 12 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 16 17 16 17 16 17 10 35 36 12 33 34 12 33 34 12 33 34 18 37 38 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 3 35 36 3 35 36 3 35 36 20 44 20 44 21 45 21 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 22 52 22 52 22 53 22 53 1 21 1 21 1 20 1 20 -176.6317 -63.3983 60.0007 75.9882 -46.309 -163.0651 -43.3153 -165.6125 77.6314 -162.3196 75.3832 -41.3729 -75.9776 163.4702 46.7816 43.3208 -77.2314 166.08 162.3101 41.7579 -74.9307 -93.5093 86.5313 143.0069 -36.9525 29.9975 -149.962 179.995 -59.3866 58.3165 178.7509 61.894 -55.1818 -61.2521 -178.1089 64.8152 58.7611 -58.0958 -175.1716 -61.5733 56.6728 176.6246 176.852 -64.902 55.0499 59.9898 178.2359 -61.8123 -58.418 66.0778 -177.7317 63.1405 -172.3636 -56.1731 179.9996 -55.5045 60.6859 40.6841 -79.9033 162.1869 -80.8683 158.5443 40.6345 162.2719 41.6845 -76.2252 55.9036 176.9696 -66.8444 177.8709 -61.063 55.1229 -64.5459 56.5202 172.7061 -55.9209 66.866 -176.9467 64.1424 -173.0706 -56.8833 -178.6842 -55.8972 60.2901 -65.1175 58.3227 174.5136 173.9508 -62.609 53.5819 58.0545 -178.5053 -62.3144 65.1284 -58.3058 -174.5077 -58.0558 178.5099 62.308 -173.9644 62.6014 -53.6005 -178.4415 63.0185 -58.8405 -60.0402 -178.5803 59.5608 56.5205 -62.0196 176.1215 -179.9595 0.2744 0.0018 -179.7644 179.9623 -0.1813 0.001 179.8574 -176.6194 -59.2716 66.8068 64.4039 -178.2482 -52.1699 -56.7413 60.6065 -173.3151 -179.6388 -63.2496 64.0509 57.3384 173.7275 -58.9719 -62.3085 54.0806 -178.6188 -0.0011 -179.9394 179.7701 -0.1682 -0.0044 179.9694 -179.8638 0.1101 179.9969 -0.0024 -0.0658 179.9349 -179.9942 0.0051 0.0324 -179.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 20503 NPrTT= 99343 LenC2= 17594 LenP2D= 52665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00306 0.00384 0.00484 0.00514 0.00539 0.00598 0.00629 0.00672 0.00830 0.00881 0.00981 0.01500 0.01644 0.01884 0.01970 0.02019 0.02052 0.02151 0.02158 0.02160 0.02176 0.02224 0.02502 0.03195 0.03515 0.03694 0.03794 0.03885 0.04092 0.04209 0.04667 0.04705 0.04773 0.04873 0.05066 0.05130 0.05159 0.05286 0.05410 0.05592 0.05657 0.05768 0.05792 0.05827 0.05936 0.06017 0.06072 0.06215 0.06342 0.06660 0.07329 0.07948 0.07987 0.08241 0.08352 0.08495 0.08517 0.08568 0.08933 0.09055 0.09070 0.09736 0.11368 0.11868 0.12022 0.12351 0.12561 0.12760 0.13331 0.13798 0.15122 0.15451 0.15676 0.15891 0.15933 0.15990 0.16003 0.16020 0.16054 0.16084 0.16136 0.16229 0.16316 0.16743 0.16849 0.17909 0.18093 0.19180 0.19394 0.20241 0.20960 0.21403 0.21901 0.22248 0.23202 0.24316 0.24960 0.25208 0.26143 0.26720 0.27916 0.28078 0.28248 0.28591 0.29157 0.29266 0.29842 0.30776 0.30940 0.32037 0.33519 0.33793 0.33878 0.33938 0.33973 0.33997 0.34016 0.34033 0.34040 0.34042 0.34082 0.34122 0.34129 0.34205 0.34221 0.34284 0.34296 0.34353 0.34390 0.34448 0.34483 0.34611 0.34628 0.34670 0.34768 0.34862 0.34913 0.34992 0.35097 0.35177 0.35637 0.35999 0.36936 0.38815 0.40526 0.41313 0.43992 0.44038 0.45874 0.46395 0.46848 0.51809 RFO step: Lambda=-1.07557002D-07. 1 2 3 0.00195563 0.00000133 0.00000000 0.00000076 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3.43352 3.38425 3.57869 3.59411 3.60815 2.73130 2.91990 2.93786 2.94389 2.88604 2.94864 2.09048 2.09505 2.94803 2.09678 2.09388 2.93315 2.09134 2.09486 2.93343 2.09605 2.09138 2.09768 2.09117 2.91927 2.08165 2.08178 2.68915 2.69288 2.09890 2.09371 2.89627 2.08148 2.08773 2.89584 2.08433 2.08821 2.07668 2.07776 2.08087 2.67353 2.07279 2.67085 2.07438 2.08689 2.08274 2.08283 2.08720 2.08274 2.08385 2.66234 2.06741 2.66572 2.06769 1.80408 1.90524 1.83805 1.87895 2.04032 1.98473 2.15340 1.90824 1.94467 1.92488 1.89619 1.91290 1.87642 1.92400 1.93847 1.89460 1.92804 1.91304 1.86437 1.91602 1.89561 1.95709 1.90874 1.92493 1.86003 1.98808 1.89794 1.90867 1.90492 1.89993 1.86001 1.98566 1.90998 1.90121 1.89663 1.90626 1.85997 1.99330 1.91209 1.89336 1.91067 1.89348 1.85580 2.03115 1.87144 1.87451 1.88137 1.90709 1.89449 2.12001 2.10683 2.05609 1.81917 1.95754 1.90332 1.93771 1.94829 1.89744 2.01499 1.84892 1.84346 1.92567 1.93367 1.89092 2.01874 1.84874 1.84026 1.93130 1.93646 1.88065 1.91388 1.90879 1.90177 1.90980 1.91932 1.91021 2.12173 2.09803 2.06330 2.12198 2.09662 2.06431 1.87578 1.97588 1.97156 1.86442 1.86416 1.90530 1.87636 1.97491 1.97645 1.86177 1.86364 1.90360 2.07154 2.11044 2.10115 2.07091 2.11175 2.10038 2.08074 2.07847 2.12396 2.95683 -1.33026 0.80697 1.31443 -0.82846 -2.87318 -0.70050 -2.84340 1.39507 -2.95906 1.18123 -0.86349 -1.23987 2.95712 0.90625 0.70718 -1.37901 2.85329 2.99675 0.91056 -1.14032 -1.88200 1.23455 2.41046 -0.75617 0.20318 -2.96346 -2.11484 -0.01711 2.08559 -3.05013 1.12605 -0.90721 -0.95391 -3.06091 1.18901 1.12855 -0.97846 -3.01172 -1.11757 1.01902 3.02287 3.03991 -1.10669 0.89717 0.99423 3.13082 -1.14851 -1.02179 1.12429 3.11508 1.08153 -3.05557 -1.06478 -3.13283 -0.98674 1.00405 0.85235 -1.24187 2.95392 -1.24936 2.93960 0.85221 2.97578 0.88155 -1.20584 0.91946 3.04798 -1.21054 3.06846 -1.08621 0.93846 -1.16495 0.96356 2.98823 -0.93448 1.19055 -3.06547 1.14366 -3.01449 -0.98733 -3.09945 -0.97442 1.05274 -1.16660 0.98365 3.00261 2.99192 -1.14101 0.87795 0.96821 3.11846 -1.14576 1.17783 -0.97319 -2.99145 -0.95459 -3.10561 1.15932 -2.97715 1.15501 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0.00002 0.00002 -0.00006 0.00006 -0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00010 -0.00017 0.00011 0.00019 -0.00008 0.00018 -0.00022 0.00004 -0.00007 0.00009 -0.00008 0.00002 -0.00003 0.00006 0.00014 -0.00001 -0.00012 -0.00001 0.00000 -0.00001 0.00010 0.00001 -0.00017 0.00016 -0.00011 0.00001 0.00024 0.00009 -0.00002 -0.00011 -0.00007 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00023 0.00009 0.00007 0.00011 -0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00004 0.00001 -0.00003 -0.00006 0.00009 -0.00058 -0.00060 -0.00041 -0.00015 -0.00039 -0.00034 0.00014 -0.00010 -0.00004 -0.00027 -0.00050 -0.00045 -0.00021 -0.00038 -0.00041 -0.00009 -0.00025 -0.00028 -0.00002 -0.00018 -0.00021 -0.00004 -0.00021 -0.00015 -0.00032 -0.00037 -0.00054 0.00073 0.00075 0.00083 -0.00137 -0.00146 -0.00124 -0.00165 -0.00174 -0.00152 -0.00159 -0.00168 -0.00145 -0.00092 -0.00085 -0.00091 -0.00072 -0.00065 -0.00071 -0.00062 -0.00055 -0.00062 -0.00078 -0.00051 -0.00057 -0.00098 -0.00070 -0.00076 -0.00099 -0.00072 -0.00078 -0.00138 -0.00144 -0.00133 -0.00152 -0.00159 -0.00148 -0.00134 -0.00140 -0.00129 -0.00009 -0.00009 -0.00006 0.00022 0.00023 0.00025 0.00020 0.00021 0.00023 -0.00009 -0.00012 -0.00010 0.00020 0.00017 0.00018 0.00019 0.00016 0.00018 -0.00005 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00019 0.00013 0.00014 0.00021 0.00015 0.00016 0.00019 0.00014 0.00014 -0.00028 -0.00036 -0.00043 -0.00030 -0.00038 -0.00045 -0.00023 -0.00030 -0.00037 -0.00034 -0.00024 -0.00017 -0.00007 0.00040 0.00027 0.00023 0.00011 0.00023 0.00022 0.00018 0.00015 0.00014 0.00011 0.00017 0.00016 0.00012 0.00100 0.00095 0.00082 0.00079 0.00074 0.00061 0.00075 0.00070 0.00057 0.00001 0.00000 -0.00009 -0.00010 -0.00013 -0.00011 -0.00002 0.00000 0.00009 0.00010 0.00009 0.00010 -0.00003 -0.00004 -0.00005 -0.00006 3.43376 3.38430 3.57872 3.59414 3.60810 2.73127 2.91989 2.93771 2.94407 2.88621 2.94863 2.09050 2.09507 2.94800 2.09679 2.09393 2.93317 2.09136 2.09487 2.93342 2.09606 2.09140 2.09770 2.09118 2.91924 2.08169 2.08181 2.68915 2.69292 2.09893 2.09369 2.89617 2.08150 2.08772 2.89592 2.08434 2.08823 2.07672 2.07778 2.08088 2.67358 2.07281 2.67087 2.07439 2.08690 2.08273 2.08283 2.08719 2.08277 2.08390 2.66236 2.06742 2.66574 2.06770 1.80434 1.90487 1.83790 1.87895 2.04014 1.98513 2.15311 1.90821 1.94461 1.92509 1.89601 1.91298 1.87639 1.92407 1.93865 1.89436 1.92809 1.91298 1.86436 1.91599 1.89584 1.95690 1.90878 1.92490 1.86002 1.98804 1.89796 1.90870 1.90494 1.89991 1.86001 1.98566 1.90997 1.90120 1.89661 1.90628 1.85998 1.99325 1.91215 1.89334 1.91070 1.89348 1.85578 2.03119 1.87134 1.87433 1.88148 1.90728 1.89442 2.12019 2.10660 2.05613 1.81910 1.95763 1.90325 1.93772 1.94826 1.89750 2.01513 1.84891 1.84334 1.92566 1.93367 1.89091 2.01884 1.84875 1.84008 1.93145 1.93634 1.88065 1.91412 1.90887 1.90175 1.90969 1.91925 1.91008 2.12172 2.09803 2.06331 2.12198 2.09661 2.06433 1.87578 1.97582 1.97157 1.86444 1.86419 1.90531 1.87635 1.97468 1.97654 1.86184 1.86374 1.90359 2.07148 2.11047 2.10118 2.07085 2.11179 2.10040 2.08072 2.07841 2.12405 2.95626 -1.33086 0.80656 1.31428 -0.82885 -2.87351 -0.70037 -2.84349 1.39503 -2.95933 1.18072 -0.86394 -1.24008 2.95675 0.90584 0.70708 -1.37927 2.85301 2.99673 0.91038 -1.14053 -1.88204 1.23433 2.41031 -0.75650 0.20281 -2.96400 -2.11412 -0.01636 2.08642 -3.05150 1.12458 -0.90845 -0.95556 -3.06266 1.18750 1.12696 -0.98014 -3.01317 -1.11849 1.01817 3.02196 3.03919 -1.10734 0.89646 0.99361 3.13026 -1.14913 -1.02258 1.12378 3.11451 1.08055 -3.05628 -1.06554 -3.13382 -0.98746 1.00327 0.85098 -1.24332 2.95259 -1.25089 2.93801 0.85073 2.97444 0.88015 -1.20712 0.91937 3.04789 -1.21060 3.06868 -1.08599 0.93871 -1.16475 0.96377 2.98846 -0.93457 1.19043 -3.06558 1.14386 -3.01433 -0.98715 -3.09925 -0.97426 1.05292 -1.16665 0.98365 3.00261 2.99188 -1.14102 0.87795 0.96816 3.11846 -1.14577 1.17802 -0.97306 -2.99132 -0.95438 -3.10545 1.15947 -2.97696 1.15514 -0.86311 -3.03390 1.13820 -0.98206 -0.93221 -3.04330 1.11963 1.12351 -0.98758 -3.10783 3.10534 -0.05282 -0.01174 3.11328 -3.10747 0.05952 0.00981 -3.10638 3.13555 -1.09308 1.08374 1.04036 3.09492 -1.01144 -1.05364 1.00093 -3.10544 3.09575 -1.13636 1.04125 0.99366 3.04473 -1.06084 -1.09301 0.95806 3.13567 -0.00029 3.12999 -3.12562 0.00465 0.00406 -3.11904 3.12071 -0.00239 -3.13156 0.01496 0.02128 -3.11538 3.12971 -0.01681 -0.03025 3.10641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.009429 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.807981e-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 1 2 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 3 5 6 11 12 10 13 14 15 7 23 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 16 17 35 36 18 37 38 19 39 40 41 42 43 20 44 21 45 46 47 48 49 50 51 22 52 22 53 1.8169 1.7909 1.8938 1.9019 1.9093 1.4453 1.5451 1.5546 1.5578 1.5272 1.5604 1.1062 1.1087 1.56 1.1096 1.108 1.5522 1.1067 1.1086 1.5523 1.1092 1.1067 1.11 1.1066 1.5448 1.1016 1.1016 1.423 1.425 1.1107 1.1079 1.5326 1.1015 1.1048 1.5324 1.103 1.105 1.0989 1.0995 1.1012 1.4148 1.0969 1.4134 1.0977 1.1043 1.1021 1.1022 1.1045 1.1021 1.1027 1.4089 1.094 1.4106 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 5 5 6 2 10 10 10 13 13 14 2 2 2 7 7 23 2 2 2 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 4 12 12 33 2 2 16 3 3 3 10 10 35 4 4 4 18 18 37 4 4 4 19 19 39 4 4 4 41 41 42 11 11 20 11 11 21 13 13 13 46 46 47 14 14 14 49 49 50 16 16 22 17 17 22 1 1 20 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 6 11 11 12 13 14 15 14 15 15 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 16 17 17 10 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 20 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 22 52 52 22 53 53 20 21 21 103.3663 109.1619 105.3126 107.6557 116.902 113.7168 123.3806 109.3343 111.4213 110.2872 108.6438 109.6011 107.5111 110.2373 111.0661 108.5527 110.4683 109.6091 106.8208 109.7799 108.6106 112.1327 109.3628 110.2903 106.5716 113.9086 108.7441 109.3588 109.1441 108.8582 106.5708 113.77 109.4337 108.9315 108.669 109.2205 106.5682 114.2078 109.5548 108.4815 109.4732 108.4881 106.3296 116.3765 107.2256 107.4012 107.7945 109.2683 108.5465 121.4676 120.7123 117.8052 104.2305 112.1588 109.0525 111.0224 111.6287 108.7153 115.4504 105.9355 105.6226 110.3328 110.791 108.3416 115.6653 105.9248 105.4389 110.6551 110.9507 107.7532 109.6575 109.3656 108.9634 109.4232 109.9688 109.4467 121.5664 120.2084 118.2186 121.5805 120.1276 118.2763 107.4741 113.2094 112.9621 106.8232 106.8086 109.1659 107.5072 113.1542 113.2423 106.6715 106.7784 109.0681 118.6904 120.9194 120.3869 118.6543 120.9942 120.343 119.2178 119.0875 121.6941 -DE/DX = 0.0|-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 = -0.0001|-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 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 5 6 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 2 2 2 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 2 2 17 17 2 2 16 16 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 11 11 44 44 11 11 45 45 16 16 52 52 17 17 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 12 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 16 17 16 17 16 17 10 35 36 12 33 34 12 33 34 12 33 34 18 37 38 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 3 35 36 3 35 36 3 35 36 20 44 20 44 21 45 21 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 22 52 22 52 22 53 22 53 1 21 1 21 1 20 1 169.414 -76.2181 46.2361 75.3115 -47.4671 -164.6209 -40.136 -162.9147 79.9316 -169.5419 67.6794 -49.4744 -71.0393 169.4308 51.9241 40.5182 -79.0117 163.4816 171.701 52.1711 -65.3356 -107.8309 70.7343 138.1092 -43.3256 11.6414 -169.7935 -121.1715 -0.9804 119.4957 -174.7597 64.5177 -51.9794 -54.6548 -175.3774 68.1255 64.6609 -56.0618 -172.5588 -64.032 58.3853 173.198 174.1742 -63.4086 51.4041 56.9654 179.3827 -65.8047 -58.5445 64.4171 178.4811 61.9669 -175.0715 -61.0075 -179.4977 -56.5361 57.5279 48.8363 -71.1541 169.2472 -71.5831 168.4265 48.8278 170.4998 50.5094 -69.0893 52.6812 174.6362 -69.3589 175.8096 -62.2354 53.7695 -66.747 55.2081 171.213 -53.5417 68.2135 -175.6386 65.527 -172.7178 -56.5699 -177.5854 -55.8301 60.3177 -66.8414 56.3589 172.037 171.4246 -65.3751 50.3031 55.4743 178.6746 -65.6473 67.4846 -55.7599 -171.3975 -54.6938 -177.9383 66.4241 -170.5784 66.1772 -49.4605 -173.8132 65.2344 -56.2432 -53.3944 -174.3467 64.1756 64.3856 -56.5667 -178.0444 177.9425 -3.013 -0.6629 178.3816 -178.0675 3.3947 0.549 -177.9888 179.6406 -62.6411 62.0834 59.5994 177.3178 -57.9578 -60.3784 57.34 -177.9356 177.3159 -65.1633 59.6121 56.8873 174.4081 -60.8165 -62.6682 54.8526 179.628 -0.0168 179.3353 -179.0797 0.2723 0.2404 -178.7013 178.8044 -0.1373 -179.4302 0.8518 1.2142 -178.5039 179.3205 -0.9611 -1.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.7371999999998 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-0.01070 0.07594 0.00166 0.00823 0.00908 -0.05460 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 15.2206 -2.7271 -1.4809 15.5337 -74.4641 -131.0773 -134.5226 -19.6323 -6.0225 -0.9508 38.8906 -17.7227 -21.1679 -19.6323 -6.0225 -0.9508 401.6291 48.6692 1.2651 54.1873 -27.3090 12.4657 29.0207 -3.0120 1.4627 0.3032 -6284.0760 -5216.9252 -944.3356 -506.7464 -51.7390 -428.7570 -13.5931 -41.3286 -6.4234 -2068.9529 -1314.2685 -1026.0544 -24.0535 -6.7553 -77.1323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.7371999999998 AuxInfo=1/0/N:18,19,15,13,14,9,7,8,20,21,16,17,10,12,5,6,22,11,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.4/rA:53ClSiON4CCCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6;s7s8;s4;s2;s3s10;s4;s4;s4;s11;s11;s13;s14;s16;s17;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2074130 0.1789352 0.1111235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 280 280 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 99343 LenC2= 17796 LenP2D= 53383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 278 278 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1581.86625299442 -1582.00486395459 -0.138610960166 -1582.39869442274 -0.393830468156 -1582.40697922790 -0.008284805152 -1582.42411712514 -0.017137897244 -1582.42500131637 -0.000884191229 -1582.42509043377 -0.000089117399 -1582.42510603105 -0.000015597282 -1582.42534651238 -0.000240481326 -1582.42535276520 -0.000006252828 -1582.42535191802 0.000000847187 -1582.42535308752 -0.000001169505 -1582.42535310672 -0.000000019204 -1582.42535310778 -0.000000001058 -1582.42535310786 -0.000000000081 -1582.42535310781 0.000000000049 -1582.42535311 16 1.577116001129e+03 -8.054076951164e+03 2.715657330926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98824900e+00 -1.07292623e+00 -5.82639610e-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 17 14 8 7 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 -0.021796583 -0.037014169 -0.003007953 -0.066282071 0.029785821 -0.013150464 0.044644568 0.002895910 0.027426210 0.013714564 -0.014195696 -0.019893790 0.011828050 -0.010145748 0.004007850 0.006300318 -0.009830333 0.003054456 -0.001300701 0.002967984 -0.001093961 -0.001807463 0.002876948 -0.000702397 0.005331090 0.001137933 0.001796443 -0.009741500 0.023521533 0.003724548 0.000009518 -0.005636415 -0.001144568 -0.010784903 -0.002041327 0.006239402 0.001366617 0.015206217 0.002138150 0.008520022 -0.005536792 0.007063098 -0.001925394 -0.003797996 -0.000325815 0.005608526 0.006820589 0.003294633 0.006144785 0.007929751 -0.000047841 0.017801601 0.004264984 0.004730672 -0.011813743 -0.019196201 0.000687489 0.001744238 -0.004199603 -0.012665179 -0.004419486 -0.001492880 0.011929102 0.013249670 0.022380806 0.001618780 -0.001936037 -0.000944303 0.008954766 -0.006805125 -0.003311008 -0.001895364 -0.006452380 -0.002944055 -0.002696506 0.003820565 -0.002795329 -0.010787704 -0.002586669 0.004559420 0.004492829 0.006870465 0.001127159 0.001964734 0.007332953 0.001836508 0.002830449 0.000764216 0.003721461 -0.006178186 -0.007298955 -0.000811601 -0.002423022 0.000480674 0.006758974 -0.000701958 0.003389173 0.003057552 -0.000561926 -0.002788678 -0.004479650 0.001153486 -0.003646006 -0.011066085 -0.004371454 0.004559608 0.000386482 -0.010279560 -0.003061915 -0.004622429 0.002453583 -0.000024136 -0.004153573 -0.003173531 -0.003934259 0.003039566 -0.000503371 0.004276112 -0.000786872 -0.003428922 0.000925314 0.002406343 -0.001082775 -0.002636833 0.000109874 -0.001464058 0.004090799 -0.000387392 -0.000986264 0.001516881 0.003292090 -0.005716556 -0.000117796 0.003157011 0.004668687 0.005045600 -0.000846880 0.001896373 0.000854576 0.002751043 -0.004810105 -0.002835778 0.003105438 0.003173835 -0.002443623 -0.005028341 -0.000687893 0.005277024 0.000303235 0.002421307 -0.003558971 0.003389376 0.003055557 -0.001973789 -0.004145053 -0.004138275 -0.003494732 -0.003380278 0.003142958 0.066282071 0.010075450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1582.46122523546 -1582.46124169956 -0.000016464096 -1582.46124156525 0.000000134310 -1582.46124178830 -0.000000223055 -1582.46124180459 -0.000000016287 -1582.46124180614 -0.000000001549 -1582.46124180610 0.000000000034 -1582.46124180616 -0.000000000058 -1582.46124181 8 1.575672175922e+03 -8.076224709074e+03 2.727617741951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.790612 -65.562236 -18.857417 -14.267853 -10.098762 -10.098329 -10.090287 -10.084421 -10.080604 -10.063991 -10.034262 -10.030850 -10.018637 -10.017724 -10.017473 -10.016264 -10.005326 -9.976000 -9.973286 -9.971655 -9.968183 -9.966389 -9.269539 -7.095407 -7.081651 -7.081018 -5.181780 -3.594983 -3.591200 -3.590307 -1.066574 -1.015930 -0.903272 -0.857684 -0.852267 -0.846379 -0.830770 -0.808449 -0.786331 -0.779203 -0.762155 -0.751222 -0.731246 -0.718055 -0.700199 -0.668472 -0.657684 -0.637876 -0.624655 -0.623735 -0.607156 -0.595330 -0.592248 -0.575312 -0.562633 -0.551994 -0.547619 -0.531093 -0.519914 -0.516647 -0.512682 -0.509458 -0.499053 -0.495483 -0.492290 -0.487360 -0.483596 -0.482025 -0.477840 -0.471177 -0.470837 -0.466248 -0.463889 -0.460733 -0.453203 -0.444751 -0.437756 -0.425946 -0.423085 -0.413926 -0.400142 -0.388594 -0.384098 -0.380058 -0.363166 -0.355910 -0.354444 -0.348956 -0.338101 -0.335119 -0.319904 -0.312996 -0.156851 -0.149725 -0.121404 -0.101573 -0.079868 -0.078196 -0.073479 -0.071905 -0.061072 -0.056966 -0.045069 -0.039317 -0.033573 -0.029915 -0.028409 -0.022579 -0.012168 -0.011885 -0.004781 -0.003326 0.005369 0.010463 0.017223 0.020736 0.023872 0.027225 0.028589 0.036480 0.040449 0.047142 0.048185 0.050045 0.056337 0.056854 0.060958 0.070411 0.072367 0.077714 0.078331 0.084785 0.085231 0.090720 0.093148 0.096187 0.100090 0.103062 0.110318 0.116198 0.119140 0.121371 0.128818 0.135434 0.141296 0.141804 0.148574 0.152308 0.156872 0.163099 0.171739 0.173601 0.180628 0.186618 0.194322 0.198006 0.202935 0.206779 0.211617 0.214648 0.220060 0.223840 0.230917 0.237176 0.246608 0.248254 0.252820 0.261300 0.266927 0.271598 0.274903 0.285276 0.286954 0.288409 0.297741 0.302497 0.304826 0.315808 0.317616 0.324540 0.328676 0.332193 0.340981 0.346370 0.350795 0.363817 0.366067 0.377237 0.385785 0.396095 0.398509 0.415945 0.418917 0.439793 0.447883 0.455587 0.466165 0.479393 0.493073 0.498340 0.519643 0.531871 0.545703 0.561584 0.586013 0.595564 0.605031 0.611635 0.614308 0.639676 0.653329 0.669401 0.696167 0.703753 0.724593 0.748680 0.765762 0.773922 0.786703 0.794229 0.803987 0.815158 0.830638 0.849344 0.854465 0.858814 0.873658 0.880572 0.887089 0.898996 0.911090 0.916159 0.917864 0.926778 0.929507 0.944564 0.952485 0.961149 0.975658 0.978896 0.994660 1.000970 1.015919 1.024759 1.031553 1.034961 1.049565 1.061688 1.067241 1.076664 1.083640 1.089897 1.103691 1.116191 1.132269 1.150185 1.161539 1.180304 1.211023 1.222819 1.242455 1.280447 1.298007 1.303268 1.328658 1.373134 1.437561 1.587534 4.906953 5.007111 5.092881 5.547901 5.789301 5.820564 5.824021 8.722427 22.239407 22.309700 22.400490 22.414090 22.425369 22.431904 22.444957 22.466048 22.489851 22.494864 22.502600 22.507484 22.552002 22.562284 22.584471 22.589411 22.605207 22.674974 31.312546 41.433780 142.908564 217.623995 137.016869 92.155437 29.118775 22.050186 15.957961 15.957920 15.955853 15.956178 15.959255 15.956470 15.956165 15.955922 15.954845 15.954982 15.954666 15.954564 15.954851 15.958935 15.959020 15.956191 15.956267 15.958574 21.398201 20.479070 20.497562 20.497954 13.058424 12.093591 12.092874 12.095531 1.765459 2.501587 1.862383 1.404061 2.253680 1.462212 1.515311 1.319019 1.612310 1.506057 2.019986 1.382081 1.399464 1.523367 1.454220 1.437888 1.458886 1.621499 1.378213 1.154378 1.203738 1.267135 1.318661 1.123959 1.158774 1.108541 1.388002 1.172112 1.219245 1.378329 1.133887 1.401413 1.087239 1.267848 1.204884 1.250936 1.205981 1.305473 1.217563 1.217034 1.221089 1.171857 1.241819 1.185663 1.142250 1.120567 1.321968 1.237778 1.386109 1.372249 1.321605 1.523308 1.201434 1.522419 1.613883 1.565041 2.373319 1.445066 1.262033 1.673436 1.733059 1.764229 1.522613 1.379628 1.869544 2.614982 1.591888 1.704708 1.637144 1.714389 1.296588 1.121833 1.670823 1.275272 1.054569 1.300942 1.422394 1.234332 1.304651 1.188599 1.391104 1.273133 1.192244 1.290809 1.255391 1.456218 1.261725 1.109356 1.188398 1.261167 1.330040 1.314247 1.214343 1.297257 1.305814 1.167434 1.243525 1.274974 1.400662 1.347178 1.361111 1.409260 1.302292 1.502261 1.320730 1.414184 1.430821 1.285665 1.223007 1.347002 1.181264 1.498445 1.320547 1.418415 1.467631 1.090763 1.314173 1.278371 1.757645 1.403271 1.542273 1.582198 1.849091 1.433434 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2.988488 4.153315 4.991889 9.671384 9.742088 9.816420 22.162153 16.517666 16.512164 16.580246 34.860310 57.405138 57.394542 57.407091 57.410909 57.401495 57.412209 57.412345 57.408854 57.381691 57.385047 57.384730 57.406894 57.394737 57.390252 57.390922 57.379928 57.388682 57.381794 80.068768 105.845475 369.923562 561.922794 1.575672175922D+03 PT26709.200S 2017-05-18T07:47:12.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74382 1.22403 0.97451 1.00977 1.09094 0.92318 1.79725 1.78782 1.80365 0.22762 0.22803 0.22672 0.85515 0.73922 0.94082 0.83419 0.62156 0.94147 0.74955 1.22053 0.89681 1.08312 0.81914 0.23248 1.97095 1.97689 1.97674 0.01309 0.00849 0.00906 0.36722 0.48317 0.46758 0.04171 0.08948 0.19487 1.13214 0.85970 0.91107 0.95899 1.10527 1.19649 1.19337 0.34700 0.42910 0.44264 1.15945 0.83081 0.83167 0.76414 1.00636 1.00465 0.99240 0.16681 0.14460 0.14575 1.17417 0.81428 0.70107 0.77382 0.91480 0.88076 0.92907 0.24661 0.13463 0.24496 1.17417 0.81425 0.69924 0.77096 0.90833 0.87571 0.93937 0.25900 0.13327 0.25712 1.17427 0.81424 0.72217 0.62034 0.92291 0.85917 0.88568 0.19536 0.09958 0.10047 1.17427 0.81423 0.72262 0.61798 0.89951 0.84904 0.91651 0.15950 0.06936 0.15954 1.17427 0.81426 0.72428 0.61884 0.90323 0.90994 0.85843 0.16589 0.13657 0.05521 1.17426 0.81403 0.73507 0.64471 0.86122 0.90097 0.89940 0.05252 0.18206 0.15502 1.17434 0.81397 0.72267 0.66229 0.81954 0.91166 0.89045 0.17473 0.14960 -0.10081 1.17426 0.81414 0.73640 0.62844 0.84849 0.90409 0.88772 0.03379 0.12589 0.12062 1.17435 0.81409 0.74030 0.61269 0.74071 0.94480 0.94395 0.04373 0.09675 0.21028 1.17435 0.81410 0.73911 0.62479 0.94682 0.73817 0.94430 0.19072 0.04583 0.10603 1.17428 0.81419 0.73904 0.71378 0.98303 0.94756 0.74872 0.22379 0.19125 0.06653 1.17439 0.81397 0.75465 0.53373 0.80958 0.87850 0.92677 0.22291 0.02532 0.15882 1.17440 0.81398 0.75602 0.54587 0.79847 0.87904 0.93446 0.15253 0.05145 0.19095 1.17412 0.81435 0.72054 0.71188 0.93539 0.87208 0.94984 0.22103 0.12141 0.21306 1.17412 0.81436 0.72153 0.70449 0.94925 0.93809 0.87068 0.21637 0.22267 0.11547 1.17435 0.81402 0.75150 0.51294 0.81621 0.89239 0.92621 0.13375 0.09398 0.09859 1.17435 0.81401 0.75263 0.51584 0.82671 0.88506 0.92143 0.19991 0.05675 0.05858 1.17438 0.81395 0.75389 0.63225 0.82515 0.81148 0.96130 0.15544 0.01339 0.03789 0.51248 0.24430 0.50950 0.23549 0.50903 0.22776 0.51678 0.27444 0.51845 0.25351 0.51799 0.27541 0.51889 0.28586 0.51873 0.25492 0.51693 0.28122 0.51832 0.26585 0.51260 0.20418 0.51191 0.18669 0.52390 0.23786 0.52507 0.24507 0.51588 0.20919 0.51476 0.21327 0.51530 0.20985 0.51439 0.22531 0.51032 0.20753 0.51164 0.22098 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.79061 -65.56224 -18.85742 -14.26785 -10.09876 -10.09833 -10.09029 -10.08442 -10.08060 -10.06399 -10.03426 -10.03085 -10.01864 -10.01772 -10.01747 -10.01626 -10.00533 -9.97600 -9.97329 -9.97166 -9.96818 -9.96639 -9.26954 -7.09541 -7.08165 -7.08102 -5.18178 -3.59498 -3.59120 -3.59031 -1.06657 -1.01593 -0.90327 -0.85768 -0.85227 -0.84638 -0.83077 -0.80845 -0.78633 -0.77920 -0.76216 -0.75122 -0.73125 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-1.29355 -0.75116 0.22347 -0.88138 0.45578 0.95961 0.07440 -0.07533 0.61806 0.60620 -0.25539 1.29856 -0.52912 -0.55967 -0.06109 -0.44266 0.24030 -0.24941 0.40539 -0.79641 0.67148 0.09069 0.65596 -0.65834 -0.32196 0.30101 0.39720 -0.03651 0.23849 0.75466 -0.89885 -1.16457 1.09429 -0.58778 -2.19714 -0.14860 0.55008 -0.96774 0.61956 -0.68477 0.50838 -0.12344 -0.58175 0.22680 -1.14715 0.49734 0.43945 0.69070 -0.38420 -0.20353 -0.02211 -0.01983 -0.04371 -0.04294 0.19839 -0.07753 0.16242 0.35991 -0.12008 0.06062 -0.72510 1.00288 -0.57957 -0.85555 0.02572 0.53487 -0.86019 0.23854 0.10212 -1.73776 0.90943 -0.33938 -0.24982 0.37499 0.10081 0.09511 0.07210 0.14776 0.42261 0.11980 -0.16874 0.78389 -0.30261 1.16267 -0.31178 0.28776 1.56006 0.08812 -0.18356 1.12801 0.80100 -1.24995 -0.60394 -1.16310 -0.63704 1.25065 -0.55744 0.52953 0.06052 2.89697 -0.45600 0.11321 -0.08716 0.05202 -0.12811 0.09070 0.00767 0.10016 -0.04150 -0.26086 -0.08429 0.00126 0.01597 -0.00861 0.01304 -0.05256 -0.07576 -0.14326 -0.02242 0.03012 0.00510 -0.01449 -0.00318 0.00372 -0.02651 -0.01141 -0.01748 0.08672 -0.01027 0.00536 0.01612 -0.05300 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74384 1.22400 0.97481 1.01012 1.09179 0.92807 1.80156 1.78295 1.80276 0.22775 0.22876 0.22714 0.90430 0.67237 0.92531 0.95070 0.57279 0.94683 0.74958 1.22049 0.89738 1.08317 0.82613 0.25946 1.96670 1.97598 1.97802 0.01495 0.00898 0.00823 0.32527 0.47419 0.48631 0.08158 0.06560 0.19044 1.13229 0.85960 0.92124 0.95904 1.07717 1.15187 1.20589 0.37608 0.41757 0.45794 1.15952 0.83078 0.83017 0.79503 0.98969 0.99114 0.98880 0.17976 0.16891 0.16716 1.17420 0.81429 0.70131 0.78419 0.91474 0.87459 0.91789 0.25594 0.13679 0.23682 1.17421 0.81425 0.69947 0.78984 0.91014 0.86856 0.92465 0.26151 0.13367 0.25663 1.17431 0.81427 0.72126 0.63497 0.91136 0.84772 0.88536 0.16989 0.11130 0.11369 1.17431 0.81425 0.72101 0.63723 0.91584 0.83045 0.89720 0.17724 0.06457 0.14212 1.17431 0.81428 0.72253 0.63549 0.89384 0.91004 0.84840 0.16321 0.14565 0.05017 1.17442 0.81396 0.74182 0.64120 0.83482 0.86275 0.91023 0.11481 0.13378 0.12605 1.17438 0.81397 0.72125 0.68105 0.77871 0.93725 0.88341 0.18151 0.13096 -0.09162 1.17436 0.81420 0.73723 0.64191 0.86610 0.85523 0.87382 0.08683 0.12818 0.11103 1.17440 0.81410 0.73894 0.62608 0.91236 0.88863 0.80457 0.14699 0.11068 0.07538 1.17440 0.81410 0.73791 0.63659 0.92129 0.82449 0.85716 0.12855 0.08307 0.11708 1.17428 0.81422 0.73754 0.71155 0.85789 0.92285 0.89460 0.13314 0.17563 0.15115 1.17443 0.81399 0.75405 0.56499 0.77013 0.89942 0.92685 0.20611 -0.01924 0.21653 1.17442 0.81398 0.75292 0.56793 0.77532 0.90475 0.91847 0.25380 0.03040 0.14194 1.17417 0.81438 0.72110 0.71702 0.91599 0.90958 0.90762 0.18264 0.18204 0.17879 1.17417 0.81435 0.72057 0.72041 0.89534 0.91124 0.92774 0.14750 0.18171 0.20358 1.17439 0.81405 0.75277 0.53517 0.79295 0.91596 0.90417 0.21851 0.06209 0.04456 1.17439 0.81405 0.75191 0.53765 0.78501 0.90452 0.92432 0.18857 0.01453 0.12810 1.17452 0.81396 0.75108 0.66703 0.82212 0.76845 0.93760 0.21078 -0.02757 0.01131 0.50690 0.24842 0.50458 0.24505 0.50430 0.24545 0.50781 0.25567 0.51402 0.25899 0.51225 0.27436 0.51242 0.28233 0.51397 0.25997 0.51175 0.29221 0.51363 0.27146 0.50928 0.21300 0.51174 0.20711 0.51556 0.27534 0.51662 0.25137 0.51314 0.22107 0.51214 0.23270 0.51340 0.23094 0.51159 0.23799 0.50817 0.21606 0.50878 0.23027 0.50802 0.22912 0.51579 0.22864 0.51535 0.23752 0.50267 0.22970 0.50980 0.24357 0.50892 0.24256 0.50230 0.23273 0.50962 0.24827 0.50719 0.22999 0.50966 0.21843 0.51011 0.21892 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 Cl Si O N 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 -0.015858 1.387542 -0.558693 -0.100976 -0.810768 -0.832948 -0.384116 -0.374234 -0.357930 -0.353843 -0.210896 -0.288885 -0.292136 -0.294627 -0.572843 -0.307261 -0.333938 -0.703325 -0.696611 -0.214616 -0.223059 -0.129284 0.244675 0.250368 0.250247 0.236526 0.226989 0.213388 0.205257 0.226061 0.196044 0.214914 0.277724 0.281153 0.209103 0.232014 0.265788 0.255157 0.255661 0.250422 0.275770 0.260946 0.262862 0.255565 0.247133 0.267633 0.246631 0.248517 0.264963 0.242102 0.262817 0.271910 0.270965 1.00000 5.09580928e+00 -9.85784067e-01 -6.16327342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.9523 -2.5056 -1.5665 13.2851 -80.9265 -132.1487 -131.1369 -22.7039 2.0646 1.3694 33.8109 -17.4113 -16.3996 -22.7039 2.0646 1.3694 249.9714 64.0340 -33.6998 7.1770 -31.5615 -25.9232 12.6278 -0.9256 -28.6489 -8.4676 -4457.6786 -6009.1253 -1251.5506 34.2883 123.0811 96.8233 434.1293 57.5142 377.4175 -1846.2874 -1028.4254 -1199.1602 142.5365 40.4082 74.8251 0 -1582.4612418 4.676E-9 1.348E-5 25.1375576,-12.9448735,-12.1926841,-16.8797745,1.5349935,1.018127 C01 [X(C18H31Cl1N1O1Si1)] 4.8376109 -0.8137175 -0.7971512 @ -0.000018439 -0.000027987 0.000009064 -0.000047711 -0.000006465 -0.000008478 0.000063038 0.000003425 0.000017751 0.000012245 -0.000009924 0.000034714 0.000018597 -0.000003900 -0.000014925 -0.000004091 0.000016944 0.000012653 0.000011000 0.000008070 0.000009807 0.000009148 0.000007462 0.000001750 0.000008643 0.000003603 -0.000004862 -0.000034970 0.000001522 -0.000013743 0.000019977 0.000008994 0.000001016 -0.000018438 -0.000008117 -0.000014121 -0.000012811 0.000025582 -0.000023967 -0.000034646 -0.000024930 0.000005236 0.000006057 0.000003242 0.000003858 -0.000003047 0.000015175 0.000004350 -0.000008459 0.000012924 0.000016321 -0.000002484 -0.000015739 0.000000168 -0.000003185 -0.000019410 -0.000012123 -0.000011927 -0.000010015 -0.000020492 0.000011605 0.000001327 0.000017332 0.000003765 0.000037716 0.000002950 0.000006860 0.000004896 0.000016175 0.000001531 0.000000738 -0.000005746 0.000003090 0.000009371 -0.000009815 0.000015876 -0.000010046 -0.000010888 0.000008991 0.000012009 0.000004241 0.000015297 0.000002856 -0.000000869 0.000015288 0.000002872 -0.000002539 0.000005157 0.000008423 -0.000009026 -0.000002966 0.000004680 0.000000545 0.000007477 0.000009710 -0.000002298 0.000020271 -0.000006036 0.000012618 -0.000007136 -0.000014260 0.000012988 -0.000000205 -0.000015605 -0.000015062 0.000000919 0.000012392 -0.000006756 -0.000020348 -0.000016785 0.000010207 -0.000014100 -0.000005552 -0.000006057 -0.000004524 0.000002477 -0.000003538 0.000001099 -0.000006807 0.000009135 0.000012563 -0.000001315 -0.000017875 0.000007452 -0.000002320 -0.000007130 0.000006792 -0.000004802 -0.000007144 -0.000007036 0.000010043 -0.000007173 0.000001199 0.000007609 0.000001181 -0.000001707 -0.000014577 0.000001090 0.000006391 -0.000004234 -0.000011220 -0.000002877 -0.000004092 0.000001889 -0.000002977 -0.000005627 0.000003566 0.000008194 -0.000004895 0.000014858 -0.000029746 0.000007080 0.000006581 -0.000010906 -0.000000165 -0.000005192 -0.000003787 0.000002464 0.000008996 309.7371999999998 AuxInfo=1/0/N:18,19,15,13,14,9,7,8,20,21,16,17,10,12,5,6,22,11,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.4/rA:53ClSiON4CCCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6;s7s8;s4;s2;s3s10;s4;s4;s4;s11;s11;s13;s14;s16;s17;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052822 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H31ClNOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.7371999999998 1 1 AuxInfo=1/0/N:18,19,15,13,14,9,7,8,20,21,16,17,10,12,5,6,22,11,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.4/rA:53ClSiON4CCCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6;s7s8;s4;s2;s3s10;s4;s4;s4;s11;s11;s13;s14;s16;s17;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-577.inp" -scrdir="/scratch/" chk=000052822-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 000052822 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 35 28 16 14 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 34.9688527 27.9769284 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 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 3 0 0 2 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 (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| 0.000556 0.000131 0.071101 0.023580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.978827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.4735944334 298 676 298 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C18H31ClNOSi(1+) 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 0 309.7371999999998 AuxInfo=1/0/N:18,19,15,13,14,9,7,8,20,21,16,17,10,12,5,6,22,11,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.4/rA:53ClSiON4CCCCCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6;s7s8;s4;s2;s3s10;s4;s4;s4;s11;s11;s13;s14;s16;s17;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2074130 0.1789352 0.1111235 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= 20503 NPrTT= 99343 LenC2= 17796 LenP2D= 53383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 279 280 280 281 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1581.94029125417 -1582.03957808195 -0.099286827789 -1582.41076513843 -0.371187056479 -1582.43221858089 -0.021453442456 -1582.45950112935 -0.027282548462 -1582.46061209489 -0.001110965534 -1582.46067590479 -0.000063809904 -1582.46070393544 -0.000028030645 -1582.46123686685 -0.000532931418 -1582.46124142712 -0.000004560262 -1582.46123986849 0.000001558623 -1582.46124244348 -0.000002574986 -1582.46124249572 -0.000000052243 -1582.46124249839 -0.000000002664 -1582.46124249860 -0.000000000216 -1582.46124249867 -0.000000000071 -1582.46124249866 0.000000000013 -1582.46124250 17 1.575672379553e+03 -8.076224543763e+03 2.727617327278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.90D+02 6.48D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 4.64D+01 1.39D+00. 159 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.29D-01 1.20D-01. 159 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.29D-04 2.28D-03. 76 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.92D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.00D-12 1.83D-07. 1 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 9.82D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 717 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.345 -37.976 234.501 -6.642 -8.491 199.605 391.971 -80.182 377.715 -17.858 -23.067 376.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9196.100S 2017-05-18T08:25:52.000+02:00 -100.79062 -65.56224 -18.85739 -14.26784 -10.09875 -10.09832 -10.09027 -10.08443 -10.08060 -10.06401 -10.03426 -10.03086 -10.01865 -10.01775 -10.01749 -10.01628 -10.00535 -9.97599 -9.97329 -9.97165 -9.96819 -9.96637 -9.26955 -7.09541 -7.08166 -7.08103 -5.18178 -3.59499 -3.59120 -3.59031 -1.06657 -1.01592 -0.90328 -0.85768 -0.85228 -0.84638 -0.83078 -0.80844 -0.78634 -0.77920 -0.76217 -0.75122 -0.73124 -0.71805 -0.70020 -0.66847 -0.65770 -0.63789 -0.62465 -0.62373 -0.60715 -0.59533 -0.59225 -0.57531 -0.56264 -0.55200 -0.54762 -0.53110 -0.51991 -0.51666 -0.51268 -0.50947 -0.49906 -0.49549 -0.49229 -0.48736 -0.48360 -0.48202 -0.47784 -0.47118 -0.47084 -0.46625 -0.46389 -0.46074 -0.45321 -0.44477 -0.43776 -0.42595 -0.42308 -0.41394 -0.40014 -0.38860 -0.38409 -0.38007 -0.36316 -0.35590 -0.35446 -0.34895 -0.33811 -0.33512 -0.31991 -0.31300 -0.15687 -0.14974 -0.12138 -0.10159 -0.07987 -0.07819 -0.07348 -0.07190 -0.06107 -0.05697 -0.04507 -0.03932 -0.03356 -0.02990 -0.02838 -0.02259 -0.01217 -0.01189 -0.00478 -0.00332 0.00538 0.01046 0.01722 0.02072 0.02388 0.02723 0.02859 0.03649 0.04045 0.04714 0.04819 0.05004 0.05633 0.05685 0.06096 0.07041 0.07237 0.07772 0.07833 0.08479 0.08523 0.09072 0.09315 0.09619 0.10009 0.10305 0.11029 0.11621 0.11913 0.12136 0.12882 0.13544 0.14129 0.14180 0.14858 0.15230 0.15687 0.16310 0.17173 0.17359 0.18063 0.18660 0.19432 0.19801 0.20295 0.20677 0.21162 0.21465 0.22002 0.22384 0.23092 0.23717 0.24661 0.24820 0.25280 0.26131 0.26692 0.27158 0.27492 0.28527 0.28695 0.28840 0.29773 0.30249 0.30483 0.31580 0.31758 0.32452 0.32867 0.33220 0.34100 0.34636 0.35078 0.36383 0.36616 0.37724 0.38578 0.39606 0.39850 0.41595 0.41891 0.43978 0.44789 0.45561 0.46618 0.47942 0.49309 0.49835 0.51963 0.53183 0.54572 0.56156 0.58600 0.59557 0.60504 0.61162 0.61427 0.63969 0.65332 0.66940 0.69617 0.70372 0.72460 0.74869 0.76576 0.77393 0.78672 0.79424 0.80400 0.81517 0.83065 0.84935 0.85446 0.85881 0.87365 0.88056 0.88708 0.89898 0.91110 0.91616 0.91787 0.92677 0.92950 0.94456 0.95248 0.96114 0.97566 0.97889 0.99466 1.00097 1.01592 1.02475 1.03155 1.03496 1.04957 1.06169 1.06723 1.07665 1.08365 1.08990 1.10369 1.11619 1.13226 1.15019 1.16152 1.18028 1.21101 1.22282 1.24247 1.28044 1.29801 1.30327 1.32866 1.37314 1.43758 1.58752 4.90696 5.00711 5.09289 5.54790 5.78932 5.82056 5.82402 8.72243 22.23939 22.30971 22.40049 22.41409 22.42538 22.43190 22.44495 22.46603 22.48985 22.49486 22.50260 22.50748 22.55198 22.56228 22.58446 22.58942 22.60520 22.67495 31.31255 41.43380 142.90856 217.62399 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 Cl Si O N 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 -0.015812 1.387698 -0.558641 -0.100800 -0.810831 -0.832584 -0.384032 -0.374420 -0.357763 -0.354378 -0.211402 -0.288812 -0.292315 -0.294204 -0.572705 -0.307184 -0.333741 -0.703130 -0.696571 -0.214496 -0.223068 -0.129418 0.244677 0.250376 0.250204 0.236476 0.226972 0.213382 0.205295 0.226074 0.195995 0.214881 0.277808 0.281238 0.209075 0.231947 0.265811 0.255181 0.255479 0.250353 0.275707 0.260873 0.262834 0.255571 0.247041 0.267614 0.246585 0.248488 0.264937 0.242049 0.262811 0.271878 0.271002 1.00000 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 Cl Si O N C C C C C C C C C C C C C C C C C C -0.015812 1.387698 -0.558641 -0.100800 -0.315778 -0.345904 0.056322 0.056948 0.053112 0.204668 -0.211402 0.152209 0.228677 0.211627 0.226708 -0.051613 -0.086700 0.059558 0.073226 0.057382 0.047934 -0.129418 1.00000 -3.12886777e+00 -3.79464476e+00 -7.14241420e-01 2.57345300e+02 -3.79759114e+01 2.34500886e+02 -6.64221343e+00 -8.49056788e+00 1.99604983e+02 -5.0224 -3.7990 -0.0011 0.0005 0.0008 9.9498 20.2660 26.2419 34.4790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9102 26.1969 34.3948 37.5687 47.4523 58.7616 69.0174 81.1708 87.9809 113.0248 122.6773 130.4769 160.4302 168.2437 189.4763 204.8656 218.0615 223.0922 240.6381 257.5414 264.7685 291.1122 303.0952 315.5745 323.2530 333.4338 340.4828 361.3986 369.8825 375.9484 396.5652 400.0623 449.6515 457.3705 461.0893 498.4565 515.8929 537.2535 603.9772 621.5178 667.2576 668.7825 706.5250 714.4754 727.3629 777.3067 780.0680 789.9020 794.2352 798.0806 801.0324 826.4418 842.4056 845.9783 871.1423 877.8798 916.0201 923.8867 947.2145 958.5999 974.6598 1000.0624 1012.5078 1016.6920 1024.7075 1032.1398 1039.0209 1049.5603 1056.4790 1067.4762 1068.8947 1074.7874 1095.3506 1100.9415 1104.6084 1121.0667 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