Gaussian 09 GINC-KIMIK2035 CBGUSER 000100953 EM64L-G09RevD.01 25-Jul-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 303.1733999999998 0 1 AuxInfo=1/0/N:20,19,18,17,15,13,11,9,7,5,4,6,8,10,12,14,16,1,2,3/E:(18,19)/rA:56ClClSiCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s14;s15;s17;s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22554.inp" -scrdir="/scratch/" chk=000100953.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 000100953 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 35 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 3 16 19 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 18 47 48 20 49 50 51 52 53 54 55 56 2.0404 2.0405 1.8692 1.8328 1.5308 1.5309 1.0965 1.0964 1.5315 1.0971 1.0972 1.5315 1.0971 1.0969 1.5302 1.0971 1.0972 1.5321 1.0974 1.0974 1.5315 1.0967 1.0967 1.5325 1.0974 1.0973 1.5303 1.0966 1.0966 1.5337 1.0969 1.0968 1.5315 1.0971 1.0971 1.5347 1.0975 1.0976 1.5303 1.0972 1.0971 1.0972 1.097 1.5294 1.0966 1.0968 1.5205 1.0962 1.0962 1.0948 1.0947 1.0946 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 16 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 3 3 3 14 14 45 15 15 15 18 18 47 17 17 17 20 20 49 3 3 3 51 51 52 18 18 18 54 54 55 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 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 2 16 19 16 19 19 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 45 46 45 46 46 18 47 48 47 48 48 20 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 105.7007 108.8303 110.3146 108.8379 110.3065 112.6007 111.0959 109.6401 109.5643 109.6336 109.5947 107.2304 113.4174 109.1834 109.3082 109.0351 108.9204 106.7612 113.403 109.1828 109.5066 108.8264 108.9452 106.761 113.4344 108.9313 109.0244 109.2019 109.2776 106.7548 115.7587 108.5696 108.8395 108.6629 108.2914 106.3179 111.1971 109.5493 109.4222 109.7202 109.6639 107.2009 115.856 108.2514 108.6778 108.5457 108.798 106.3008 111.2047 109.7419 109.6332 109.4135 109.5556 107.2047 113.3159 109.0693 108.9735 109.0072 109.4308 106.8401 113.4175 109.1895 109.2886 109.0344 108.9387 106.7568 113.2749 109.1397 108.521 109.5732 109.6482 106.4514 113.4054 108.9405 109.0339 109.2043 109.2832 106.759 117.4681 107.3577 108.5395 108.2285 108.6083 106.0696 111.2077 109.5655 109.4295 109.7164 109.6665 107.1665 111.4963 109.8873 109.8536 109.0587 109.2103 107.2326 111.6383 111.4368 111.59 107.35 107.2824 107.2957 110.9884 111.005 110.2652 108.3056 108.0841 108.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 19 19 19 1 1 1 2 2 2 16 16 16 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 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 14 45 46 14 45 46 14 45 46 51 52 53 51 52 53 51 52 53 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 46 18 47 48 18 47 48 18 47 48 20 49 50 20 49 50 20 49 50 54 55 56 54 55 56 54 55 56 -177.5547 -55.4231 58.8264 67.7092 -170.1593 -55.9097 -54.9203 67.2112 -178.5393 -56.717 63.3107 -176.7636 59.6855 179.7132 -60.3611 -178.5137 -58.486 61.4397 179.105 -59.0921 57.3587 -59.5585 62.2444 178.6952 57.8678 179.6707 -63.8784 -179.7029 -58.1778 58.3844 58.9568 -179.5181 -62.9559 -58.4836 63.0415 179.6037 179.0002 57.1547 -58.9896 57.1146 -64.7309 179.1248 -59.0372 179.1172 62.973 176.6275 -60.8981 54.4299 54.9031 177.3775 -67.2945 -61.1473 61.3271 176.6551 -179.4804 59.0692 -58.1858 -57.7858 -179.2363 63.5088 58.6505 -62.7999 179.9451 177.5847 55.445 -59.6083 55.1596 -66.98 177.9667 -59.927 177.9333 62.8801 178.7091 57.5097 -59.9859 -59.9404 178.8602 61.3647 57.5559 -63.6434 178.861 -176.6507 -55.0345 61.2598 -54.6673 66.9489 -176.7569 60.6055 -177.7783 -61.484 179.0743 -59.1192 57.3187 -59.5342 62.2723 178.7103 57.7238 179.5303 -64.0317 -179.3375 58.2972 -57.3235 59.0115 -63.3538 -178.9745 -57.5032 -179.8685 64.5108 179.0038 57.1679 -58.9917 57.1108 -64.725 179.1154 -59.0455 179.1186 62.959 175.0892 53.4065 -61.3266 -62.7869 175.5304 60.7973 53.7068 -67.9759 177.2909 -179.5289 59.0077 -58.2192 -57.8404 -179.3038 63.4693 58.6055 -62.8579 179.9152 178.6941 57.6517 -60.0951 -59.9306 179.027 61.2801 57.5231 -63.5192 178.7339 60.1896 -60.3178 179.9288 -178.2858 61.2068 -58.5466 -61.395 178.0976 58.3442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 336 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 56 56 56 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= 20910 NPrTT= 98428 LenC2= 12731 LenP2D= 37658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.02D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00279 0.00322 0.00333 0.00349 0.00350 0.00354 0.00358 0.00358 0.00365 0.00367 0.00368 0.00379 0.00491 0.00496 0.00604 0.01467 0.03431 0.03440 0.03442 0.03445 0.03449 0.03453 0.03453 0.03456 0.03461 0.03463 0.03475 0.03498 0.03544 0.03666 0.04475 0.04776 0.04795 0.04803 0.04803 0.04804 0.04804 0.04805 0.04806 0.04808 0.04811 0.04818 0.04831 0.04835 0.04877 0.04935 0.05069 0.05538 0.05637 0.05994 0.06507 0.07427 0.08209 0.08391 0.08397 0.08431 0.08440 0.08450 0.08455 0.08460 0.08467 0.08470 0.08472 0.08476 0.08482 0.08497 0.08854 0.11303 0.12177 0.12240 0.12269 0.12274 0.12277 0.12290 0.12293 0.12298 0.12303 0.12306 0.12311 0.12312 0.12338 0.12567 0.12982 0.14055 0.14911 0.15999 0.16005 0.16015 0.16061 0.16767 0.18913 0.20472 0.21496 0.21881 0.21900 0.21906 0.21908 0.21909 0.21910 0.21910 0.21912 0.21915 0.21919 0.21975 0.22168 0.22358 0.22566 0.24330 0.25606 0.29034 0.29111 0.29216 0.29258 0.29291 0.29306 0.29318 0.29340 0.29366 0.29398 0.29399 0.29411 0.29488 0.30212 0.30527 0.32330 0.33956 0.33971 0.33974 0.33982 0.33984 0.33990 0.33994 0.33999 0.34000 0.34001 0.34003 0.34004 0.34008 0.34010 0.34021 0.34026 0.34031 0.34041 0.34046 0.34052 0.34057 0.34058 0.34061 0.34078 0.34088 0.34098 0.34101 0.34111 0.34190 0.34258 0.34277 0.34281 0.34282 0.34293 0.34551 0.43325 RFO step: Lambda=-1.16860168D-07. 1 2 0.00126317 0.00000091 0.00000065 0.00000004 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 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 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 4.16420 4.17034 3.58402 3.56757 2.92031 2.92046 2.09817 2.09829 2.92046 2.09801 2.09826 2.92040 2.09822 2.09780 2.92028 2.09823 2.09828 2.92068 2.09784 2.09816 2.92051 2.09829 2.09813 2.92059 2.09716 2.09813 2.92033 2.09829 2.09830 2.92351 2.09691 2.09771 2.92072 2.09816 2.09826 2.93263 2.09447 2.09740 2.92043 2.09835 2.09833 2.09627 2.09185 2.92162 2.09837 2.09829 2.91805 2.09641 2.09637 2.08429 2.08743 2.08704 2.09114 2.09107 2.08948 1.87808 1.88782 1.87909 1.88298 1.87130 2.05776 1.98073 1.90666 1.90575 1.90729 1.90567 1.85343 1.97637 1.90775 1.90747 1.90768 1.90666 1.85392 1.97525 1.90632 1.90817 1.90778 1.90814 1.85427 1.98029 1.90685 1.90613 1.90670 1.90619 1.85339 1.97934 1.90672 1.90554 1.90813 1.90576 1.85418 1.97745 1.90730 1.90736 1.90678 1.90720 1.85365 1.97225 1.90899 1.90541 1.90848 1.90938 1.85570 1.97984 1.90664 1.90650 1.90676 1.90653 1.85331 1.97374 1.90900 1.90802 1.90585 1.90705 1.85650 1.97800 1.90713 1.90727 1.90693 1.90685 1.85353 1.95486 1.90876 1.89918 1.91336 1.92445 1.86076 1.97926 1.90666 1.90681 1.90678 1.90667 1.85343 1.99382 1.87145 1.88562 1.92653 1.92340 1.85722 1.97841 1.90835 1.90813 1.90571 1.90569 1.85338 1.97211 1.90448 1.90471 1.91250 1.91235 1.85393 1.92588 1.92669 1.92869 1.89066 1.88943 1.90157 1.93640 1.93637 1.94764 1.87750 1.88154 1.88161 3.11754 -1.02504 0.97046 1.09072 -3.05187 -1.05636 -1.03026 1.11034 3.10585 -0.99955 1.08978 -3.08863 1.01686 3.10619 -1.07222 -3.13937 -1.05004 1.05473 3.12587 -1.02606 0.99612 -1.02436 1.10690 3.12907 0.99567 3.12693 -1.13408 3.13578 -1.01781 1.00439 1.00318 3.13277 -1.12822 -1.01716 1.11244 3.13463 3.13997 1.00793 -1.01237 1.00867 -1.12336 3.13952 -1.01302 3.13813 1.11783 3.11261 -1.03745 0.98340 0.98383 3.11695 -1.14538 -1.03916 1.09396 3.11481 3.13430 1.00378 -1.01778 -1.01677 3.13590 1.11434 1.00349 -1.12703 3.13459 3.13036 0.99999 -1.02387 0.99802 -1.13235 3.12698 -1.02373 3.12908 1.10522 3.14087 1.00923 -1.01107 -1.01150 3.14004 1.11974 1.00967 -1.12196 3.14092 3.10202 -1.05314 0.97315 -1.05051 1.07752 3.10381 0.97529 3.10332 -1.15358 3.13947 -1.01275 1.00851 -1.01214 1.11883 3.14009 1.00825 3.13921 -1.12271 3.12344 0.99869 -1.02761 0.99365 -1.13110 3.12578 -1.03034 3.12810 1.10180 3.14114 1.00985 -1.01078 1.01007 -1.12123 3.14133 -1.01085 3.14104 1.12041 3.11426 1.00393 -1.04246 -1.04682 3.12603 1.07964 0.99661 -1.11371 3.12308 -3.14120 1.01142 -1.01082 -1.00998 -3.14054 1.12041 1.01064 -1.11992 3.14102 -3.14110 1.00990 -1.00895 -1.00907 -3.14126 1.12308 1.01034 -1.12184 -3.14069 1.04348 -1.04249 -3.14113 -3.11202 1.08519 -1.01344 -1.08438 3.11283 1.01420 0.00010 0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 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-0.00005 -0.00004 -0.00005 -0.00005 -0.00009 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00024 -0.00003 0.00025 0.00045 0.00031 -0.00072 -0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00014 -0.00004 0.00001 -0.00005 -0.00005 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00004 -0.00007 0.00002 -0.00001 0.00004 -0.00002 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00005 0.00003 -0.00008 0.00006 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00031 0.00035 -0.00012 0.00006 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00006 0.00039 -0.00030 -0.00020 0.00007 0.00013 -0.00007 0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00125 -0.00164 -0.00159 -0.00119 -0.00158 -0.00153 -0.00147 -0.00185 -0.00180 -0.00154 -0.00140 -0.00182 -0.00154 -0.00140 -0.00182 -0.00119 -0.00105 -0.00147 0.00003 0.00000 0.00003 -0.00004 -0.00007 -0.00004 0.00003 0.00000 0.00002 0.00005 0.00005 0.00010 0.00013 0.00013 0.00018 0.00007 0.00006 0.00011 -0.00029 -0.00028 -0.00027 -0.00028 -0.00028 -0.00026 -0.00028 -0.00027 -0.00026 0.00039 0.00039 0.00036 0.00037 0.00036 0.00033 0.00036 0.00036 0.00033 0.00011 0.00014 0.00009 0.00010 0.00013 0.00008 0.00011 0.00015 0.00010 -0.00037 -0.00033 -0.00028 -0.00037 -0.00033 -0.00028 -0.00029 -0.00026 -0.00021 -0.00013 -0.00010 -0.00018 -0.00017 -0.00015 -0.00022 -0.00009 -0.00006 -0.00014 0.00005 -0.00007 -0.00005 -0.00001 -0.00014 -0.00012 -0.00002 -0.00014 -0.00012 0.00004 0.00005 0.00008 0.00005 0.00005 0.00008 0.00010 0.00010 0.00013 0.00007 0.00008 0.00010 0.00018 0.00019 0.00021 0.00016 0.00017 0.00019 -0.00009 -0.00011 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 0.00023 0.00072 0.00073 0.00018 0.00067 0.00068 0.00018 0.00068 0.00068 0.00006 0.00009 0.00002 0.00007 0.00009 0.00003 0.00010 0.00013 0.00006 -0.00019 -0.00014 -0.00025 -0.00021 -0.00016 -0.00027 -0.00014 -0.00008 -0.00019 0.00011 0.00005 0.00010 0.00010 0.00004 0.00008 0.00013 0.00007 0.00011 4.16466 4.17056 3.58398 3.56747 2.92027 2.92041 2.09812 2.09824 2.92046 2.09797 2.09822 2.92037 2.09818 2.09775 2.92025 2.09819 2.09823 2.92066 2.09780 2.09812 2.92047 2.09824 2.09809 2.92055 2.09712 2.09809 2.92030 2.09825 2.09824 2.92350 2.09686 2.09766 2.92071 2.09812 2.09822 2.93259 2.09441 2.09737 2.92039 2.09831 2.09829 2.09626 2.09176 2.92157 2.09832 2.09824 2.91801 2.09636 2.09632 2.08419 2.08741 2.08701 2.09110 2.09103 2.08946 1.87784 1.88779 1.87934 1.88343 1.87161 2.05704 1.98069 1.90664 1.90577 1.90727 1.90569 1.85348 1.97639 1.90775 1.90747 1.90764 1.90665 1.85393 1.97523 1.90637 1.90818 1.90777 1.90811 1.85429 1.98035 1.90682 1.90609 1.90668 1.90620 1.85341 1.97948 1.90668 1.90555 1.90807 1.90571 1.85417 1.97739 1.90730 1.90735 1.90679 1.90723 1.85371 1.97229 1.90892 1.90543 1.90847 1.90942 1.85568 1.97979 1.90668 1.90649 1.90674 1.90652 1.85337 1.97376 1.90896 1.90805 1.90577 1.90711 1.85653 1.97803 1.90712 1.90728 1.90693 1.90680 1.85355 1.95488 1.90870 1.89921 1.91338 1.92444 1.86076 1.97930 1.90665 1.90676 1.90678 1.90667 1.85346 1.99382 1.87115 1.88597 1.92640 1.92346 1.85725 1.97835 1.90836 1.90811 1.90571 1.90570 1.85344 1.97207 1.90451 1.90474 1.91246 1.91231 1.85399 1.92626 1.92639 1.92849 1.89073 1.88956 1.90150 1.93644 1.93637 1.94761 1.87752 1.88152 1.88158 3.11629 -1.02668 0.96887 1.08952 -3.05345 -1.05789 -1.03172 1.10850 3.10405 -1.00109 1.08838 -3.09045 1.01532 3.10479 -1.07404 -3.14056 -1.05109 1.05326 3.12591 -1.02605 0.99615 -1.02440 1.10683 3.12903 0.99570 3.12693 -1.13406 3.13583 -1.01776 1.00449 1.00330 3.13290 -1.12804 -1.01709 1.11250 3.13475 3.13968 1.00765 -1.01264 1.00839 -1.12364 3.13926 -1.01330 3.13786 1.11757 3.11301 -1.03706 0.98376 0.98420 3.11731 -1.14505 -1.03880 1.09432 3.11514 3.13441 1.00392 -1.01769 -1.01668 3.13603 1.11441 1.00360 -1.12688 3.13469 3.13000 0.99966 -1.02415 0.99765 -1.13268 3.12669 -1.02403 3.12882 1.10501 3.14074 1.00913 -1.01125 -1.01168 3.13990 1.11952 1.00958 -1.12203 3.14078 3.10207 -1.05321 0.97310 -1.05052 1.07738 3.10369 0.97527 3.10317 -1.15370 3.13952 -1.01269 1.00859 -1.01209 1.11888 3.14017 1.00834 3.13932 -1.12258 3.12352 0.99877 -1.02751 0.99383 -1.13092 3.12599 -1.03018 3.12827 1.10199 3.14105 1.00974 -1.01088 1.00997 -1.12134 3.14122 -1.01095 3.14093 1.12030 3.11449 1.00465 -1.04173 -1.04664 3.12671 1.08032 0.99680 -1.11304 3.12376 -3.14115 1.01151 -1.01080 -1.00991 -3.14044 1.12043 1.01074 -1.11979 3.14108 -3.14130 1.00976 -1.00920 -1.00929 -3.14142 1.12281 1.01021 -1.12192 -3.14088 1.04360 -1.04244 -3.14103 -3.11192 1.08523 -1.01336 -1.08425 3.11290 1.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.009257 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.786312e-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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 3 16 19 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 18 47 48 20 49 50 51 52 53 54 55 56 2.2036 2.2068 1.8966 1.8879 1.5454 1.5454 1.1103 1.1104 1.5454 1.1102 1.1104 1.5454 1.1103 1.1101 1.5453 1.1103 1.1104 1.5456 1.1101 1.1103 1.5455 1.1104 1.1103 1.5455 1.1098 1.1103 1.5454 1.1104 1.1104 1.5471 1.1096 1.1101 1.5456 1.1103 1.1104 1.5519 1.1083 1.1099 1.5454 1.1104 1.1104 1.1093 1.107 1.5461 1.1104 1.1104 1.5442 1.1094 1.1094 1.103 1.1046 1.1044 1.1066 1.1065 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 16 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 3 3 3 14 14 45 15 15 15 18 18 47 17 17 17 20 20 49 3 3 3 51 51 52 18 18 18 54 54 55 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 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 2 16 19 16 19 19 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 45 46 45 46 46 18 47 48 47 48 48 20 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 107.606 108.1641 107.6638 107.8866 107.2178 117.9012 113.4877 109.2436 109.1914 109.2796 109.1868 106.1936 113.2375 109.3058 109.2898 109.302 109.2438 106.2215 113.1737 109.2242 109.3302 109.3078 109.3281 106.2417 113.4622 109.2544 109.2132 109.2461 109.2168 106.1915 113.408 109.2472 109.1793 109.3275 109.1918 106.2369 113.2995 109.2804 109.2839 109.2504 109.2748 106.2066 113.0017 109.3768 109.1721 109.3476 109.3993 106.3238 113.4365 109.2425 109.2343 109.249 109.2361 106.1871 113.0872 109.3777 109.3213 109.1971 109.2662 106.3697 113.3312 109.2703 109.2785 109.2593 109.2543 106.1994 112.0055 109.3636 108.8149 109.6276 110.2627 106.6139 113.4035 109.2437 109.2521 109.2505 109.2444 106.1938 114.2374 107.2264 108.0382 110.3818 110.2026 106.4109 113.3544 109.3403 109.3279 109.1892 109.1883 106.1908 112.9934 109.1188 109.1317 109.5782 109.5694 106.2224 110.3446 110.3913 110.506 108.3267 108.2564 108.9521 110.9478 110.9457 111.5915 107.5727 107.8044 107.8081 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 19 19 19 1 1 1 2 2 2 16 16 16 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 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 14 45 46 14 45 46 14 45 46 51 52 53 51 52 53 51 52 53 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 46 18 47 48 18 47 48 18 47 48 20 49 50 20 49 50 20 49 50 54 55 56 54 55 56 54 55 178.6219 -58.7307 55.6032 62.4935 -174.8592 -60.5252 -59.0293 63.6181 177.952 -57.2698 62.44 -176.9656 58.2619 177.9718 -61.4338 -179.8727 -60.1628 60.4315 179.0993 -58.7886 57.0736 -58.6915 63.4206 179.2828 57.0478 179.1599 -64.9779 179.6669 -58.3162 57.5471 57.4777 179.4946 -64.6421 -58.279 63.7378 179.6012 179.9068 57.7503 -58.0047 57.7926 -64.3639 179.8811 -58.0419 179.8017 64.0467 178.3395 -59.4416 56.3448 56.3694 178.5882 -65.6254 -59.5396 62.6793 178.4657 179.5821 57.5125 -58.3144 -58.2568 179.6736 63.8467 57.4955 -64.5741 179.599 179.3565 57.2952 -58.6633 57.1823 -64.879 179.1625 -58.6557 179.283 63.3245 179.9587 57.8248 -57.9301 -57.9549 179.9112 64.1563 57.8501 -64.2838 179.9613 177.7324 -60.3405 55.7575 -60.1899 61.7372 177.8352 55.8799 177.807 -66.0951 179.8786 -58.026 57.7836 -57.9911 64.1043 179.9139 57.7683 179.8637 -64.3267 178.9601 57.2209 -58.8775 56.9318 -64.8074 179.0942 -59.034 179.2268 63.1284 179.9741 57.86 -57.9135 57.8726 -64.2415 179.985 -57.9174 179.9684 64.195 178.4337 57.5209 -59.7287 -59.9786 179.1086 61.8589 57.1017 -63.8111 178.9393 -179.9777 57.9502 -57.9159 -57.8674 -179.9395 64.1945 57.9055 -64.1665 179.9674 -179.9719 57.863 -57.8087 -57.8157 -179.9808 64.3475 57.8884 -64.2767 -179.9484 59.7872 -59.7304 -179.9732 -178.3055 62.177 -58.0659 -62.1304 178.3521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -2.8645 -0.0999 2.1751 3.5981 -200.6730 -154.0333 -148.3489 -4.0631 20.3830 -2.6446 -32.9879 13.6517 19.3362 -4.0631 20.3830 -2.6446 -1081.2446 14.2424 27.0249 -189.6243 -31.4812 197.6257 -183.9470 8.1845 11.9874 -26.6293 -58510.8262 -804.5900 -578.1919 -751.8699 1954.6550 73.3210 -32.0060 245.4785 -32.1498 -8782.3355 -8443.0787 -219.1340 -254.5725 108.5882 60.4598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1733999999998 AuxInfo=1/0/N:20,19,18,17,15,13,11,9,7,5,4,6,8,10,12,14,16,1,2,3/E:(18,19)/rA:56ClClSiCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s14;s15;s17;s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2500883 0.0266278 0.0264411 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= 231 235 237 237 238 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20910 NPrTT= 98428 LenC2= 12617 LenP2D= 37224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 228 229 229 230 232 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1877.14731322295 -1876.38962619247 0.757687030482 -1877.78098664649 -1.391360454022 -1877.80671860842 -0.025731961927 -1877.81270429787 -0.005985689459 -1877.81276303083 -0.000058732951 -1877.81277995003 -0.000016919207 -1877.81285349569 -0.000073545659 -1877.81285473463 -0.000001238940 -1877.81285473544 -0.000000000814 -1877.81285493025 -0.000000194809 -1877.81285493159 -0.000000001337 -1877.81285493165 -0.000000000064 -1877.81285493165 0.000000000005 -1877.81285493 14 1.871800560016e+03 -7.855353189662e+03 2.390120516683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 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. -1.12697304e+00 -3.93138169e-02 8.55730618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 17 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041500643 0.038931893 -0.000424226 0.005543230 -0.038316446 -0.042975555 -0.044224514 0.004023902 0.027469665 0.000894782 -0.007092113 0.000480685 -0.002980360 0.004666158 -0.000378813 0.007025737 0.001716899 0.000972810 0.003884514 -0.004629642 0.000128675 0.003918943 0.006631899 -0.000409167 0.002430938 0.009924896 -0.000870022 -0.001938921 -0.007085088 -0.000688813 -0.002322324 -0.010056409 0.000794355 -0.002670808 0.001814708 -0.001115705 -0.003536166 0.004973246 0.000169986 0.000700039 -0.005248590 0.001421549 0.003724926 -0.004884759 0.000007567 -0.005804864 0.006233730 -0.003072793 0.003059881 0.009627573 -0.000374276 -0.000391269 -0.006070711 0.000024838 0.004675486 -0.009875407 0.013682567 -0.006606652 0.001851855 0.000059431 -0.000259218 0.005156850 -0.006425688 0.000044878 0.006046596 0.005546983 0.000370774 -0.005897620 -0.005610687 0.000858583 -0.005062462 0.006370108 -0.000733582 -0.005308330 0.006600474 -0.000757298 -0.006141863 -0.005520658 -0.000704598 0.005171201 -0.006376134 -0.000499971 0.005845358 0.005653658 0.000007276 0.005238613 -0.006957967 -0.001093757 0.006969017 0.005418030 -0.000260099 -0.005041056 0.006245359 -0.000287074 -0.005745347 -0.005614954 0.000567887 -0.007194951 -0.005318333 0.000195443 -0.005010242 0.007199562 0.000393354 0.005146748 -0.006224401 0.000106526 0.005705620 0.005689804 0.000082400 0.005172528 -0.006748588 0.000921080 0.006727943 0.005371116 0.000487236 -0.005729027 -0.005898643 0.000643646 -0.005398236 0.006238132 -0.000565767 -0.005419526 -0.004955294 -0.000741620 -0.004744958 0.006768445 -0.000598866 0.005419190 -0.006183783 -0.000590788 0.005685337 0.005925397 0.001683036 0.006805680 0.005242342 0.001415469 0.004776573 -0.006086584 -0.000442921 -0.005383589 0.006122260 -0.000342554 -0.005559173 -0.005845995 0.001688238 0.005605813 -0.005599691 0.001228628 0.005717019 0.005557512 0.005510512 -0.003035793 0.000923637 -0.000570938 0.005197193 0.004625741 -0.004914859 -0.004737008 -0.000913082 -0.000982621 -0.004964674 0.005415847 -0.000648393 -0.004946049 -0.005335060 -0.008093284 0.001795030 -0.000201626 0.044224514 0.008753646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1877.83850220025 -1877.83852615741 -0.000023957155 -1877.83852615578 0.000000001630 -1877.83852618752 -0.000000031748 -1877.83852618977 -0.000000002249 -1877.83852618979 -0.000000000015 -1877.83852618982 -0.000000000029 -1877.83852619 7 1.870312964394e+03 -7.788100837339e+03 2.357420912871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690383 -100.689700 -65.530969 -9.912802 -9.912593 -9.906921 -9.899513 -9.893931 -9.890446 -9.887936 -9.886268 -9.885110 -9.885072 -9.884229 -9.883607 -9.883169 -9.882878 -9.882609 -9.882400 -9.877022 -9.169714 -9.169030 -6.992704 -6.991987 -6.983212 -6.982798 -6.982540 -6.982140 -5.149135 -3.562742 -3.560263 -3.555764 -0.756116 -0.739135 -0.732676 -0.729140 -0.720009 -0.706355 -0.688746 -0.667998 -0.656727 -0.641880 -0.615340 -0.587353 -0.559708 -0.536588 -0.522902 -0.514230 -0.510999 -0.505581 -0.503827 -0.462133 -0.439572 -0.427810 -0.419962 -0.408315 -0.396617 -0.394939 -0.390254 -0.382809 -0.380235 -0.375639 -0.372181 -0.368135 -0.357912 -0.355108 -0.349041 -0.341283 -0.338524 -0.330744 -0.329441 -0.325303 -0.317827 -0.312350 -0.304303 -0.303960 -0.298132 -0.292339 -0.291180 -0.283510 -0.283001 -0.279750 -0.277261 -0.276778 -0.274091 -0.273234 -0.272423 -0.271727 -0.269626 -0.268528 -0.266780 -0.259305 -0.245666 -0.049275 -0.016428 0.025833 0.056331 0.075632 0.083440 0.086213 0.086743 0.091106 0.093611 0.098489 0.105404 0.111146 0.112884 0.122207 0.124995 0.128429 0.130745 0.138435 0.140519 0.144938 0.146618 0.149294 0.152586 0.155289 0.156734 0.160039 0.164562 0.166362 0.173044 0.177912 0.179195 0.180957 0.181290 0.186533 0.190349 0.192143 0.193124 0.194885 0.200098 0.202209 0.202420 0.206136 0.207728 0.208696 0.222357 0.227591 0.230527 0.234495 0.237669 0.239487 0.246647 0.249040 0.250537 0.255996 0.260609 0.264792 0.272995 0.276387 0.281281 0.284134 0.297442 0.302288 0.305570 0.308554 0.309941 0.310746 0.311808 0.314010 0.325523 0.331350 0.336041 0.345591 0.351419 0.353839 0.364059 0.373510 0.376299 0.386078 0.388791 0.391943 0.396974 0.411062 0.416090 0.424723 0.429762 0.444523 0.447112 0.451603 0.464831 0.467400 0.468394 0.479777 0.490008 0.498302 0.505348 0.507535 0.512662 0.518664 0.530401 0.540293 0.550859 0.556660 0.561442 0.569046 0.576436 0.607153 0.630364 0.646705 0.689069 0.696622 0.713039 0.738316 0.741818 0.751630 0.784267 0.818782 0.833526 0.846406 0.855703 0.866811 0.876097 0.897411 0.922198 0.926938 0.942698 0.946940 0.959439 0.962959 0.966185 0.981563 0.984258 0.985564 0.996741 1.008002 1.010355 1.018159 1.028626 1.029205 1.054491 1.066563 1.076930 1.085359 1.092212 1.093615 1.104409 1.109903 1.119902 1.129340 1.142742 1.150622 1.158684 1.161189 1.168337 1.173859 1.175148 1.177760 1.182828 1.185734 1.188905 1.195190 1.214306 1.250869 1.257463 1.303023 1.360280 1.362770 1.416094 1.471123 1.528541 1.580531 4.758126 4.786149 4.927897 5.464989 5.892351 5.897856 5.910370 5.920211 5.931143 5.950751 8.641513 8.716284 22.479531 22.511098 22.544839 22.565938 22.568356 22.585365 22.602058 22.617752 22.632736 22.647090 22.660119 22.671558 22.680496 22.687208 22.692829 22.695522 22.696410 142.796453 217.507813 217.596035 137.016970 137.016981 92.155418 15.956717 15.958222 15.955135 15.957978 15.958072 15.958097 15.958099 15.958102 15.958935 15.958118 15.958119 15.958141 15.958177 15.958151 15.958227 15.958048 15.957733 21.397407 21.397404 20.481394 20.481446 20.495426 20.495874 20.495398 20.495844 13.061616 12.098020 12.100562 12.102209 2.650713 1.460931 3.143878 1.355344 1.350683 1.361433 1.379029 1.411995 1.423772 1.402963 1.435779 1.461094 1.469256 1.407032 1.279683 1.235455 1.177316 1.248382 1.261577 1.881384 0.825754 0.811167 0.833909 0.867624 1.133107 0.964293 1.003898 1.082788 1.041201 0.959690 1.087080 1.143958 1.022642 1.149448 1.362329 1.202595 1.556865 1.532365 1.452413 1.307215 1.141195 1.266287 1.343202 1.100986 1.443462 1.096015 1.198292 1.127207 1.179482 2.007596 1.225986 1.058528 1.749199 1.395938 1.052047 2.097982 1.023402 1.005795 2.394970 1.919447 1.615378 2.802747 2.051502 1.351965 1.350566 0.986037 0.965279 1.030737 0.922533 0.997689 1.033094 1.115867 1.092114 1.033334 1.075326 1.006891 1.004617 1.048113 1.135586 1.213020 1.248714 1.000659 0.887243 1.088889 1.159314 1.401293 1.037620 1.167150 1.194770 1.039366 1.213450 1.331492 1.173725 1.120505 0.917120 1.155397 1.117610 1.182023 1.109032 1.242773 1.150120 1.181347 1.158333 1.362887 1.275832 1.311520 1.489483 1.263083 1.496998 1.325469 1.466969 1.616168 1.513194 1.523247 1.327369 1.367791 1.423899 1.440405 1.480116 1.639432 1.262136 1.847171 1.105955 1.371789 1.158419 1.083828 1.297360 1.087402 1.209489 1.619683 1.415124 1.599520 1.956410 1.763783 1.757145 1.464087 1.866077 1.602998 1.635576 1.530845 1.732656 1.554392 1.776983 1.980328 2.321233 2.338820 1.797166 2.196487 2.236520 2.187897 1.476715 2.118846 2.346351 2.297344 2.170512 2.608301 1.513067 2.593563 2.922225 2.846190 2.491644 1.206417 2.273271 1.133304 1.076704 1.800098 2.182606 2.385933 2.888787 2.576579 2.621367 2.624311 2.987035 2.971826 2.828852 2.908545 2.793813 3.000752 3.102980 3.066839 2.547258 2.967237 2.775375 3.141182 3.190027 3.140231 3.115312 3.143266 2.462142 3.051584 3.131909 2.511170 3.123757 3.025939 3.062781 3.078514 3.054030 2.494730 3.073242 3.069213 2.508282 2.646259 2.594510 2.587674 2.625242 2.709586 2.655124 2.645605 2.623835 2.570063 2.581055 2.730949 2.570240 2.558159 2.597274 2.571731 2.593012 2.584918 2.578135 2.558510 2.584194 2.596736 2.622692 2.665868 2.856189 2.695872 2.734698 2.881394 2.765424 2.788901 2.815050 2.844635 9.710424 10.077371 9.745647 21.589649 16.516282 16.511259 16.515677 16.499058 16.675848 16.498282 34.733422 34.778356 57.417045 57.417627 57.417778 57.404204 57.409164 57.414759 57.410820 57.405766 57.401093 57.396088 57.389636 57.382737 57.377525 57.374789 57.372469 57.374075 57.372030 369.765779 561.684802 561.781667 1.870312964394D+03 PT4131.800S 2017-07-25T01:54:48.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74381 1.22407 0.97384 1.01194 1.06531 0.97237 1.79416 1.79523 1.80036 0.22762 0.22763 0.22728 0.81733 0.83000 0.89469 0.84726 0.86313 0.94304 0.74380 1.22407 0.97380 1.01199 1.06541 0.96891 1.80018 1.79611 1.79351 0.22744 0.22753 0.22766 0.89079 0.84160 0.80917 0.95181 0.86872 0.83929 0.74962 1.22045 0.89660 1.08336 0.87681 0.29819 1.97616 1.97435 1.97639 0.00793 0.00860 0.00796 0.47482 0.45466 0.47132 0.21521 0.16919 0.23092 1.17426 0.81419 0.72520 0.60345 0.86677 0.88490 0.92218 0.04985 0.13914 0.22144 1.17427 0.81418 0.72481 0.60369 0.86803 0.88411 0.92063 0.04842 0.14413 0.21618 1.17427 0.81419 0.72506 0.60384 0.86568 0.88520 0.92216 0.04683 0.14324 0.21268 1.17427 0.81418 0.72473 0.60365 0.86833 0.88433 0.92038 0.04914 0.14457 0.21889 1.17426 0.81419 0.72465 0.60477 0.86484 0.88672 0.92172 0.04663 0.14800 0.20961 1.17427 0.81419 0.72510 0.60299 0.86835 0.88389 0.92098 0.05000 0.13991 0.22132 1.17426 0.81419 0.72464 0.60522 0.86432 0.88739 0.92182 0.04750 0.14909 0.20203 1.17427 0.81419 0.72518 0.60265 0.86839 0.88382 0.92099 0.04998 0.13979 0.22080 1.17427 0.81418 0.72547 0.60716 0.86079 0.88551 0.92500 0.03869 0.13929 0.20280 1.17427 0.81418 0.72490 0.60272 0.86876 0.88397 0.92011 0.04786 0.14483 0.21541 1.17427 0.81421 0.72300 0.61025 0.84794 0.89098 0.92967 0.02379 0.13925 0.18250 1.17427 0.81419 0.72523 0.60189 0.86888 0.88394 0.92004 0.04497 0.14389 0.20903 1.17417 0.81427 0.70111 0.78009 0.89418 0.90879 0.92527 0.12238 0.21546 0.28285 1.17427 0.81421 0.72645 0.59620 0.86834 0.88331 0.92063 0.04031 0.13688 0.20513 1.17426 0.81426 0.72622 0.58802 0.86430 0.88684 0.92329 0.04771 0.13677 0.20592 1.17408 0.81441 0.70739 0.80922 0.93306 0.93284 0.93526 0.23964 0.23358 0.22502 1.17422 0.81433 0.72672 0.66880 0.89479 0.90527 0.92233 0.17055 0.19363 0.23351 0.51933 0.27791 0.51936 0.27913 0.51954 0.27992 0.51957 0.28063 0.51926 0.28354 0.51932 0.27937 0.51965 0.28017 0.51967 0.27957 0.51917 0.28332 0.51933 0.28518 0.51953 0.27780 0.51951 0.27893 0.51878 0.28664 0.51924 0.28531 0.51953 0.27890 0.51952 0.27866 0.51820 0.28187 0.51867 0.28620 0.51958 0.28213 0.51960 0.28194 0.51709 0.26109 0.51919 0.27980 0.51937 0.28585 0.51942 0.28441 0.50927 0.23862 0.50894 0.21967 0.51908 0.28594 0.51895 0.28770 0.51960 0.27979 0.51959 0.27926 0.50302 0.22091 0.50313 0.23948 0.50314 0.23597 0.51579 0.27244 0.51573 0.27250 0.51637 0.26673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl Cl Si C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259059 -0.261781 0.907448 -0.401385 -0.398455 -0.393151 -0.402476 -0.395403 -0.400984 -0.390465 -0.400078 -0.373151 -0.397020 -0.335862 -0.386317 -0.818564 -0.365741 -0.367590 -1.004486 -0.704136 0.202766 0.201512 0.200539 0.199802 0.197199 0.201309 0.200184 0.200756 0.197505 0.195485 0.202670 0.201570 0.194573 0.195451 0.201570 0.201820 0.199929 0.195129 0.198286 0.198462 0.221812 0.201015 0.194784 0.196168 0.252111 0.271386 0.194984 0.193345 0.200613 0.201146 0.276070 0.257390 0.260888 0.211762 0.211768 0.216899 0.00000 -9.90692 -9.89951 -9.89393 -9.89045 -9.88794 -9.88627 -9.88511 -9.88507 -9.88423 -9.88361 -9.88317 -9.88288 -9.88261 -9.88240 -9.87702 -9.16971 -9.16903 -6.99270 -6.99199 -6.98321 -6.98280 -6.98254 -6.98214 -5.14913 -3.56274 -3.56026 -3.55576 -0.75612 -0.73913 -0.73268 -0.72914 -0.72001 -0.70635 -0.68875 -0.66800 -0.65673 -0.64188 -0.61534 -0.58735 -0.55971 -0.53659 -0.52290 -0.51423 -0.51100 -0.50558 -0.50383 -0.46213 -0.43957 -0.42781 -0.41996 -0.40831 -0.39662 -0.39494 -0.39025 -0.38281 -0.38023 -0.37564 -0.37218 -0.36814 -0.35791 -0.35511 -0.34904 -0.34128 -0.33852 -0.33074 -0.32944 -0.32530 -0.31783 -0.31235 -0.30430 -0.30396 -0.29813 -0.29234 -0.29118 -0.28351 -0.28300 -0.27975 -0.27726 -0.27678 -0.27409 -0.27323 -0.27242 -0.27173 -0.26963 -0.26853 -0.26678 -0.25931 -0.24567 -0.04927 -0.01643 0.02583 0.05633 0.07563 0.08344 0.08621 0.08674 0.09111 0.09361 0.09849 0.10540 0.11115 0.11288 0.12221 0.12500 0.12843 0.13074 0.13844 0.14052 0.14494 0.14662 0.14929 0.15259 0.15529 0.15673 0.16004 0.16456 0.16636 0.17304 0.17791 0.17919 0.18096 0.18129 0.18653 0.19035 0.19214 0.19312 0.19489 0.20010 0.20221 0.20242 0.20614 0.20773 0.20870 0.22236 0.22759 0.23053 0.23449 0.23767 0.23949 0.24665 0.24904 0.25054 0.25600 0.26061 0.26479 0.27300 0.27639 0.28128 0.28413 0.29744 0.30229 0.30557 0.30855 0.30994 0.31075 0.31181 0.31401 0.32552 0.33135 0.33604 0.34559 0.35142 0.35384 0.36406 0.37351 0.37630 0.38608 0.38879 0.39194 0.39697 0.41106 0.41609 0.42472 0.42976 0.44452 0.44711 0.45160 0.46483 0.46740 0.46839 0.47978 0.49001 0.49830 0.50535 0.50753 0.51266 0.51866 0.53040 0.54029 0.55086 0.55666 0.56144 0.56905 0.57644 0.60715 0.63036 0.64671 0.68907 0.69662 0.71304 0.73832 0.74182 0.75163 0.78427 0.81878 0.83353 0.84641 0.85570 0.86681 0.87610 0.89741 0.92220 0.92694 0.94270 0.94694 0.95944 0.96296 0.96618 0.98156 0.98426 0.98556 0.99674 1.00800 1.01035 1.01816 1.02863 1.02921 1.05449 1.06656 1.07693 1.08536 1.09221 1.09362 1.10441 1.10990 1.11990 1.12934 1.14274 1.15062 1.15868 1.16119 1.16834 1.17386 1.17515 1.17776 1.18283 1.18573 1.18890 1.19519 1.21431 1.25087 1.25746 1.30302 1.36028 1.36277 1.41609 1.47112 1.52854 1.58053 4.75813 4.78615 4.92790 5.46499 5.89235 5.89786 5.91037 5.92021 5.93114 5.95075 8.64151 8.71628 22.47953 22.51110 22.54484 22.56594 22.56836 22.58537 22.60206 22.61775 22.63274 22.64709 22.66012 22.67156 22.68050 22.68721 22.69283 22.69552 22.69641 142.79645 217.50781 217.59603 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69038 -100.68970 -65.53097 -9.91280 -9.91259 -9.90692 -9.89951 -9.89393 -9.89045 -9.88794 -9.88627 -9.88511 -9.88507 -9.88423 -9.88361 -9.88317 -9.88288 -9.88261 -9.88240 -9.87702 -9.16971 -9.16903 -6.99270 -6.99199 -6.98321 -6.98280 -6.98254 -6.98214 -5.14913 -3.56274 -3.56026 -3.55576 -0.75612 -0.73913 -0.73268 -0.72914 -0.72001 -0.70635 -0.68875 -0.66800 -0.65673 -0.64188 -0.61534 -0.58735 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-0.23754 0.16700 -0.07555 0.36528 -0.22935 -0.09909 -0.13157 -0.01301 -0.01680 -0.03352 -0.01970 -0.05190 -0.04064 0.03960 -0.26226 0.69572 -0.25518 -0.47366 -0.15708 -0.69334 -0.17879 0.05853 0.32889 -0.71100 -0.04985 0.34190 -0.60532 -0.00292 0.22605 -0.11515 -0.13737 -0.10208 -0.11217 0.09038 0.10973 0.12388 -0.16209 -0.14710 0.71873 0.03561 -0.25220 0.20394 0.36586 1.23910 0.00360 -0.03023 0.00239 0.02315 0.35547 -0.20968 0.22017 -0.19667 -0.10323 -0.00170 -0.02339 0.08267 -0.34047 0.17274 -0.05751 0.02598 0.05959 -0.08032 -0.19382 0.48136 -0.51373 0.12308 -0.09979 0.49308 0.29598 0.24003 0.41283 0.60624 0.30989 -0.16272 0.21193 0.27388 -0.46074 -0.43120 -0.22477 0.13312 0.17452 0.00101 0.08619 -0.07124 -0.16089 -0.05470 -0.33123 0.15079 0.27240 0.16952 -0.37057 -0.26138 0.32862 -0.33790 0.00357 0.45047 -0.04652 -0.09539 0.49134 -0.30907 0.38707 0.29627 -0.05880 0.43726 -0.18823 -0.16909 -0.19045 0.27842 -0.16768 -0.07054 -0.21144 -0.20332 0.39220 -0.08173 -0.60608 -0.15515 -0.67393 -0.59511 0.33213 -0.25098 0.30069 0.13419 -0.36727 -0.11778 -0.05351 -0.34096 -0.18296 -0.06639 -0.08858 -0.20652 0.09974 0.10302 0.02720 0.07834 -0.06536 0.06070 1.70885 0.86817 -0.50445 0.46854 -0.33231 0.46705 -0.10282 0.18085 -0.13515 -0.66044 -0.28352 0.33499 -0.37937 -0.20989 -0.53494 -0.74598 -0.43807 -0.35920 -0.87367 0.40359 0.03469 0.00367 0.11291 0.12294 -0.00119 0.09048 0.06937 -0.05089 0.02182 0.00028 -0.00063 0.00007 -0.00248 -0.00029 -0.00010 0.00004 0.00005 -0.00003 0.00030 0.00085 -0.00001 -0.04481 0.04711 0.03047 -0.01703 0.01868 -0.02608 0.03003 -0.03571 -0.04418 0.05413 0.06072 0.04948 -0.02251 -0.00326 -0.00528 0.00980 -0.01552 -0.00052 0.00017 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74383 1.22404 0.97408 1.01245 1.06889 0.96757 1.79332 1.79421 1.80026 0.22846 0.22843 0.22796 0.79655 0.80770 0.88572 0.87637 0.88819 0.97319 0.74383 1.22404 0.97403 1.01252 1.06896 0.96445 1.80023 1.79439 1.79319 0.22807 0.22842 0.22849 0.88410 0.81005 0.79478 0.98089 0.88672 0.87561 0.74969 1.22035 0.89840 1.08284 0.86544 0.40690 1.97371 1.97163 1.97332 0.00988 0.01064 0.01021 0.43263 0.40948 0.42332 0.21423 0.19512 0.23336 1.17431 0.81421 0.72338 0.61951 0.85903 0.87763 0.91428 0.04965 0.14349 0.20992 1.17431 0.81421 0.72334 0.61964 0.85917 0.87760 0.91419 0.05022 0.14309 0.21180 1.17431 0.81421 0.72329 0.62026 0.85881 0.87778 0.91463 0.05033 0.14268 0.21139 1.17431 0.81421 0.72341 0.61918 0.85926 0.87750 0.91403 0.04968 0.14355 0.21033 1.17431 0.81421 0.72347 0.61999 0.85809 0.87806 0.91512 0.04923 0.14269 0.20889 1.17431 0.81421 0.72339 0.61927 0.85929 0.87753 0.91400 0.05002 0.14333 0.21139 1.17431 0.81421 0.72330 0.62183 0.85751 0.87864 0.91594 0.05207 0.14223 0.20676 1.17431 0.81421 0.72351 0.61879 0.85936 0.87746 0.91391 0.04960 0.14359 0.20961 1.17432 0.81419 0.72400 0.62283 0.85311 0.87877 0.91774 0.03984 0.13871 0.20109 1.17431 0.81421 0.72355 0.61864 0.85923 0.87745 0.91399 0.04910 0.14374 0.20822 1.17431 0.81423 0.72185 0.62646 0.83917 0.88415 0.92464 0.03335 0.13523 0.17803 1.17431 0.81422 0.72386 0.61777 0.85957 0.87742 0.91382 0.04685 0.14342 0.20141 1.17424 0.81429 0.70248 0.79724 0.87319 0.89891 0.92454 0.13197 0.20460 0.29700 1.17432 0.81423 0.72486 0.61185 0.85861 0.87674 0.91358 0.03977 0.13974 0.19980 1.17431 0.81428 0.72448 0.60705 0.85289 0.87932 0.91621 0.04849 0.14142 0.19829 1.17415 0.81443 0.70720 0.82297 0.93124 0.92190 0.90960 0.24385 0.23255 0.22359 1.17427 0.81436 0.72499 0.68410 0.88450 0.89820 0.91562 0.17014 0.19700 0.23340 0.51389 0.29139 0.51392 0.29309 0.51391 0.29125 0.51390 0.29290 0.51386 0.29308 0.51385 0.28993 0.51391 0.29211 0.51393 0.29301 0.51379 0.29000 0.51385 0.29323 0.51390 0.29294 0.51391 0.29210 0.51353 0.28758 0.51367 0.29499 0.51388 0.29306 0.51390 0.29347 0.51309 0.28787 0.51338 0.29407 0.51380 0.29411 0.51380 0.29449 0.51147 0.26387 0.51354 0.28751 0.51366 0.29699 0.51368 0.29714 0.50354 0.23955 0.50367 0.21720 0.51354 0.29897 0.51355 0.29876 0.51417 0.29106 0.51419 0.29116 0.49909 0.21946 0.49945 0.24531 0.49945 0.24269 0.51095 0.27952 0.51096 0.27938 0.51142 0.27362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl Cl Si C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291221 -0.292768 0.918846 -0.385394 -0.387574 -0.387705 -0.385467 -0.384067 -0.386740 -0.386792 -0.384343 -0.364604 -0.382432 -0.331425 -0.372647 -0.818450 -0.353509 -0.356735 -0.981495 -0.696575 0.194727 0.192991 0.194836 0.193201 0.193058 0.196221 0.193974 0.193057 0.196203 0.192915 0.193161 0.193988 0.198890 0.191334 0.193060 0.192635 0.199045 0.192543 0.192081 0.191718 0.224657 0.198945 0.189347 0.189182 0.256906 0.279129 0.187492 0.187687 0.194772 0.194646 0.281451 0.255232 0.257860 0.209534 0.209659 0.214957 0.00000 -1.36521247e+00 -9.64740320e-04 1.04350754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4700 -0.0025 2.6523 4.3676 -211.0398 -155.1272 -148.8958 -3.6654 25.1464 -3.2203 -39.3522 16.5604 22.7918 -3.6654 25.1464 -3.2203 -1246.0247 10.2607 26.7222 -201.7470 -46.1888 239.8434 -183.4083 6.7796 12.2950 -30.8692 -61295.2589 -864.2671 -598.7077 -931.4184 2346.2859 16.2232 -39.4762 208.7662 -37.5888 -9094.8939 -8655.6476 -230.5996 -291.0950 99.2205 42.8856 0 -1877.8385262 4.088E-9 2.163E-5 -29.2574209,12.3122589,16.945162,-2.7251502,18.6957339,-2.3942343 C01 [X(C17H36Cl2Si1)] -1.3652125 -0.0009647 1.0435075 @ 0.000068874 0.000065672 -0.000022084 0.000033727 0.000010558 -0.000039826 -0.000095493 -0.000082937 0.000089079 0.000005209 0.000040905 0.000004681 0.000023590 -0.000016610 -0.000002445 -0.000023878 -0.000009955 -0.000007620 -0.000019214 0.000015719 0.000002171 -0.000010914 -0.000028684 0.000003060 -0.000013539 -0.000044131 -0.000002862 0.000017136 0.000027801 0.000003318 0.000012576 0.000045066 -0.000002072 -0.000000816 0.000008719 0.000008735 0.000015144 -0.000017965 -0.000005348 -0.000000793 0.000002520 0.000004057 -0.000018219 0.000014778 -0.000000848 0.000036877 0.000012076 -0.000008047 -0.000011771 -0.000042612 -0.000002240 0.000017256 0.000035466 -0.000001997 0.000001029 0.000005692 -0.000046882 0.000011349 -0.000019001 -0.000003714 -0.000001080 -0.000015647 0.000023951 0.000001781 -0.000022856 -0.000008914 -0.000003924 0.000021793 0.000009039 -0.000000660 0.000011588 -0.000021441 0.000002161 0.000007583 -0.000021244 0.000003536 0.000026735 0.000011303 0.000000799 -0.000006762 0.000021382 0.000003428 -0.000024274 -0.000006340 0.000001742 -0.000000512 0.000024555 0.000003475 -0.000015954 -0.000001476 0.000000566 0.000016918 -0.000023185 0.000002974 0.000023944 0.000009345 -0.000004469 0.000018332 0.000010157 -0.000000412 0.000004809 -0.000021190 -0.000002623 -0.000012337 0.000022425 -0.000000464 -0.000029398 -0.000008982 0.000001215 -0.000009938 0.000025291 -0.000001533 -0.000015382 -0.000005789 0.000000078 0.000019371 0.000006454 -0.000003547 0.000010972 -0.000022247 -0.000003057 0.000024405 0.000010672 0.000001818 0.000001686 -0.000013648 0.000001633 -0.000008504 0.000019752 0.000002749 -0.000025900 -0.000008268 -0.000005147 -0.000025356 0.000009958 -0.000011542 -0.000002042 0.000038854 -0.000000698 0.000015409 -0.000024900 0.000002341 0.000022860 0.000006344 -0.000005172 -0.000015082 0.000020182 -0.000007601 -0.000031478 -0.000008531 -0.000029465 -0.000004171 -0.000001619 0.000000065 -0.000019265 -0.000014415 -0.000003963 0.000020816 -0.000003615 -0.000003498 0.000005805 -0.000023948 -0.000000389 0.000017690 0.000003545 0.000010752 -0.000008935 -0.000002570 303.1733999999998 AuxInfo=1/0/N:20,19,18,17,15,13,11,9,7,5,4,6,8,10,12,14,16,1,2,3/E:(18,19)/rA:56ClClSiCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s14;s15;s17;s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100953 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C17H36Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1733999999998 0 1 AuxInfo=1/0/N:20,19,18,17,15,13,11,9,7,5,4,6,8,10,12,14,16,1,2,3/E:(18,19)/rA:56ClClSiCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s14;s15;s17;s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23385.inp" -scrdir="/scratch/" chk=000100953-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 000100953 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 35 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000058 0.081373 0.022085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.589669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.5284039084 296 660 296 93 93 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 56 56 56 1.00e+00 60 F C17H36Cl2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1733999999998 AuxInfo=1/0/N:20,19,18,17,15,13,11,9,7,5,4,6,8,10,12,14,16,1,2,3/E:(18,19)/rA:56ClClSiCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s14;s15;s17;s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2500881 0.0266278 0.0264411 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= 20910 NPrTT= 98428 LenC2= 12617 LenP2D= 37224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 229 231 232 232 233 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1877.21411130607 -1877.04881472485 0.165296581218 -1877.79033539867 -0.741520673822 -1877.82811851005 -0.037783111374 -1877.83645498216 -0.008336472115 -1877.83801522443 -0.001560242273 -1877.83812983623 -0.000114611794 -1877.83814579297 -0.000015956740 -1877.83854438643 -0.000398593464 -1877.83854528945 -0.000000903017 -1877.83854525868 0.000000030774 -1877.83854545840 -0.000000199728 -1877.83854546036 -0.000000001960 -1877.83854546049 -0.000000000122 -1877.83854546050 -0.000000000016 -1877.83854546 15 1.870312666571e+03 -7.788100454538e+03 2.357420838598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 939524096 MDV= 939343087 LenX= 939343087 LenY= 939255030 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523236 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= 500000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.15D+02 3.43D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.97D+01 1.08D+00. 168 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 7.52D-02 4.57D-02. 165 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.16D-05 5.54D-04. 61 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.99D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 6.06D-13 1.22D-07. 1 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.67D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 734 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.103 6.973 200.870 1.373 0.132 186.443 351.226 15.269 354.965 6.898 -9.788 327.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4060.900S 2017-07-25T02:12:04.000+02:00 -100.69037 -100.68971 -65.53097 -9.91280 -9.91260 -9.90692 -9.89951 -9.89393 -9.89045 -9.88794 -9.88627 -9.88512 -9.88508 -9.88423 -9.88361 -9.88317 -9.88288 -9.88261 -9.88240 -9.87702 -9.16970 -9.16903 -6.99269 -6.99199 -6.98320 -6.98279 -6.98254 -6.98215 -5.14913 -3.56274 -3.56026 -3.55576 -0.75611 -0.73914 -0.73267 -0.72914 -0.72001 -0.70636 -0.68875 -0.66800 -0.65673 -0.64188 -0.61534 -0.58735 -0.55971 -0.53659 -0.52290 -0.51423 -0.51100 -0.50558 -0.50383 -0.46213 -0.43957 -0.42782 -0.41997 -0.40832 -0.39662 -0.39494 -0.39026 -0.38281 -0.38024 -0.37564 -0.37218 -0.36814 -0.35791 -0.35511 -0.34904 -0.34128 -0.33852 -0.33074 -0.32944 -0.32530 -0.31783 -0.31235 -0.30430 -0.30396 -0.29813 -0.29234 -0.29118 -0.28351 -0.28300 -0.27975 -0.27726 -0.27678 -0.27408 -0.27323 -0.27243 -0.27173 -0.26963 -0.26853 -0.26677 -0.25930 -0.24567 -0.04928 -0.01643 0.02584 0.05632 0.07563 0.08344 0.08622 0.08674 0.09111 0.09361 0.09849 0.10540 0.11115 0.11288 0.12221 0.12500 0.12843 0.13075 0.13844 0.14052 0.14495 0.14663 0.14930 0.15259 0.15530 0.15674 0.16004 0.16456 0.16637 0.17305 0.17792 0.17920 0.18096 0.18129 0.18653 0.19034 0.19215 0.19312 0.19489 0.20009 0.20220 0.20241 0.20614 0.20773 0.20870 0.22235 0.22759 0.23052 0.23450 0.23767 0.23948 0.24665 0.24904 0.25054 0.25600 0.26061 0.26480 0.27300 0.27639 0.28128 0.28413 0.29744 0.30229 0.30556 0.30854 0.30993 0.31074 0.31181 0.31400 0.32552 0.33134 0.33603 0.34559 0.35141 0.35383 0.36405 0.37350 0.37629 0.38607 0.38878 0.39193 0.39697 0.41106 0.41609 0.42473 0.42976 0.44454 0.44712 0.45160 0.46483 0.46742 0.46839 0.47977 0.49001 0.49830 0.50534 0.50753 0.51267 0.51867 0.53041 0.54029 0.55086 0.55666 0.56144 0.56904 0.57644 0.60715 0.63037 0.64671 0.68909 0.69663 0.71305 0.73834 0.74180 0.75166 0.78425 0.81878 0.83353 0.84641 0.85570 0.86681 0.87609 0.89741 0.92219 0.92692 0.94269 0.94693 0.95944 0.96295 0.96618 0.98156 0.98425 0.98556 0.99674 1.00800 1.01035 1.01816 1.02862 1.02920 1.05449 1.06656 1.07693 1.08536 1.09221 1.09361 1.10440 1.10990 1.11989 1.12934 1.14274 1.15062 1.15868 1.16119 1.16833 1.17385 1.17514 1.17775 1.18282 1.18573 1.18890 1.19518 1.21430 1.25087 1.25746 1.30302 1.36028 1.36277 1.41609 1.47112 1.52854 1.58053 4.75813 4.78614 4.92790 5.46499 5.89237 5.89786 5.91038 5.92022 5.93114 5.95075 8.64151 8.71628 22.47953 22.51109 22.54483 22.56593 22.56835 22.58536 22.60205 22.61775 22.63273 22.64709 22.66012 22.67155 22.68049 22.68720 22.69282 22.69552 22.69641 142.79645 217.50782 217.59604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl Cl Si C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291190 -0.292725 0.918726 -0.385409 -0.387529 -0.387655 -0.385459 -0.384122 -0.386704 -0.386748 -0.384323 -0.364674 -0.382401 -0.331507 -0.372620 -0.818398 -0.353492 -0.356760 -0.981476 -0.696557 0.194729 0.192984 0.194818 0.193187 0.193049 0.196203 0.193967 0.193046 0.196223 0.192920 0.193147 0.193972 0.198882 0.191336 0.193049 0.192623 0.199077 0.192561 0.192067 0.191706 0.224682 0.198971 0.189334 0.189167 0.256908 0.279136 0.187481 0.187676 0.194774 0.194652 0.281447 0.255227 0.257869 0.209533 0.209661 0.214960 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 Cl Cl Si C C C C C C C C C C C C C C C C C -0.291190 -0.292725 0.918726 0.002304 0.000476 0.001597 0.001554 0.005021 0.000416 0.003470 0.001349 0.026964 0.001371 0.092147 0.005882 -0.282355 0.021664 0.032666 -0.186933 -0.062404 0.00000 1.37191078e+00 -3.01290324e-01 9.89833763e-01 3.06102979e+02 6.97300916e+00 2.00869869e+02 1.37345572e+00 1.31547249e-01 1.86443169e+02 -0.0022 -0.0022 -0.0018 2.1890 5.5257 10.4825 14.7183 16.4157 25.8121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4965 16.2552 25.5708 35.6719 43.0334 47.6312 57.6074 61.9988 69.8486 79.2110 91.5013 95.2205 103.0880 103.5604 122.0557 125.8479 140.5556 144.9539 146.3045 153.2190 160.2157 161.9077 170.9865 172.9892 184.4840 213.5200 219.7497 230.4582 242.8870 284.1894 311.4552 359.2560 388.0047 414.1810 446.7342 456.5181 484.1094 500.4174 506.1670 670.8552 719.3389 720.3214 721.5002 723.5420 727.9805 737.0588 752.1374 770.2976 786.7494 812.3566 846.5737 868.4103 875.3890 888.8052 895.8711 931.5527 969.1755 973.3870 976.2552 994.1568 1005.0272 1006.6966 1019.6056 1034.4344 1043.0361 1046.3431 1061.6551 1063.0950 1073.0902 1078.9241 1079.7037 1082.6215 1082.6576 1091.6225 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