Gaussian 09 GINC-KIMIK2062 CBGUSER 000030171 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.26279999999986 0 1 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1331.inp" -scrdir="/scratch/" chk=000030171.chk nprocshared=4 mem=3GB #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 000030171 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 28 16 14 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 1 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 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 1.0078250 0 0 2 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 16 17 17 17 18 18 18 19 19 19 2 4 5 6 8 7 9 10 11 20 21 12 22 23 13 24 25 8 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 40 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 54 55 56 1.678 1.8809 1.8811 1.8843 1.42 1.4553 1.4649 1.4649 1.5232 1.0959 1.096 1.5231 1.096 1.0959 1.5231 1.0959 1.0961 1.5204 1.0991 1.0957 1.0952 1.0981 1.5278 1.0984 1.0954 1.5277 1.0983 1.0956 1.0952 1.0955 1.0949 1.0955 1.0952 1.095 1.0951 1.0951 1.0951 1.5291 1.0977 1.0948 1.5291 1.0976 1.0951 1.5204 1.0963 1.0962 1.5204 1.0961 1.0964 1.0947 1.0946 1.0947 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 7 7 9 1 1 1 11 11 20 1 1 1 12 12 22 1 1 1 13 13 24 3 3 3 8 8 26 2 2 2 7 7 28 3 3 3 14 14 30 3 3 3 15 15 32 4 4 4 34 34 35 5 5 5 37 37 38 6 6 6 40 40 41 9 9 9 16 16 43 10 10 10 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 16 51 51 52 17 17 17 54 54 55 1 1 1 1 1 1 2 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 4 5 6 5 6 6 8 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 111.1916 111.2059 109.7893 108.5613 107.9889 107.9915 119.6546 110.7136 110.7302 110.174 115.6087 108.4565 108.6283 108.7051 108.7002 106.3554 115.6079 108.6112 108.4293 108.7059 108.7103 106.3934 115.6001 108.4463 108.3527 108.8451 108.7487 106.4726 110.6749 111.7987 112.6811 110.3803 106.5015 104.5254 108.7465 109.2246 109.8336 111.3387 109.3065 108.3793 110.3297 111.0873 111.5756 110.6614 106.9308 106.1075 110.3273 111.1988 111.6093 110.7988 106.8776 105.8687 111.5562 111.421 110.0659 108.0059 107.7726 107.8692 111.4341 111.5466 110.0634 108.0134 107.8753 107.7577 111.6372 111.6037 109.9592 108.0678 107.6886 107.7202 111.1832 109.6075 111.69 109.2272 108.1912 106.8154 111.1843 109.6244 111.4488 109.2273 108.4033 106.8315 111.5058 109.9065 109.87 109.1774 109.0342 107.2444 111.5105 109.9132 109.8606 109.1813 109.03 107.2423 110.9952 110.2527 111.0351 108.0817 108.3183 108.0504 110.9893 110.2531 111.0332 108.0814 108.314 108.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 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 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 2 2 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 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 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 19 19 19 19 19 19 19 19 19 8 8 8 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 7 28 29 8 26 27 8 26 27 14 30 31 14 30 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 28 29 2 28 29 2 28 29 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -60.5593 60.5472 -179.9999 -60.5159 61.8203 177.0203 176.8394 -60.8244 54.3756 59.9929 -177.6709 -62.4709 60.5271 -177.0155 -61.7941 -176.8368 -54.3794 60.842 -59.9919 62.4654 177.6869 178.5949 -58.8994 56.2884 57.2121 179.7178 -65.0944 -60.0032 62.5025 177.6903 -179.9988 58.312 -60.4232 -158.2271 78.2813 -39.1001 79.2699 -44.2217 -161.6031 77.1748 -45.9292 -164.1091 -159.9987 76.8973 -41.2826 -157.1804 79.464 -38.5109 80.0028 -43.3528 -161.3277 -61.3962 59.4013 179.0195 176.4 -62.8025 56.8157 61.0294 -178.1731 -58.5549 -59.2469 61.5627 -178.8796 178.3461 -60.8443 58.7134 62.9247 -176.2657 -56.708 -60.7137 60.3471 179.8257 176.9926 -61.9466 57.532 61.3818 -177.5575 -58.0788 179.2662 -60.3429 59.3626 -56.4281 63.9628 -176.3317 56.4708 176.8617 -63.4328 179.1356 58.2736 -59.9027 -57.5125 -178.3745 63.4492 57.6215 -63.2405 178.5832 179.1292 58.255 -59.8037 -57.283 -178.1572 63.7841 57.6086 -63.2655 178.6757 178.5573 -60.2313 57.5512 -60.3574 60.854 178.6365 55.562 176.7734 -65.4441 178.5461 -60.2299 57.5485 -60.3466 60.8774 178.6558 55.7085 176.9326 -65.289 60.0785 179.811 -60.4699 -61.5565 58.176 177.8951 -178.429 -58.6965 61.0226 60.1006 179.8292 -60.4372 -61.5485 58.1801 177.9137 -178.4184 -58.6898 61.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 336 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= 18528 NPrTT= 88919 LenC2= 15716 LenP2D= 46334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.58D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00311 0.00382 0.00387 0.00403 0.00451 0.00460 0.00461 0.00496 0.00496 0.00527 0.00790 0.00921 0.00975 0.01010 0.01013 0.01180 0.01941 0.02995 0.03439 0.03541 0.03553 0.03564 0.03575 0.03682 0.03702 0.03957 0.04191 0.04643 0.04793 0.04850 0.04853 0.04860 0.04891 0.04941 0.05040 0.05051 0.05435 0.05467 0.05493 0.05495 0.05521 0.05540 0.05543 0.05549 0.05557 0.05563 0.05596 0.05621 0.05643 0.05716 0.06052 0.06555 0.07271 0.08364 0.08398 0.08413 0.08436 0.08545 0.08704 0.08740 0.09307 0.09528 0.09608 0.11134 0.11997 0.12238 0.12246 0.12255 0.12304 0.12442 0.12450 0.12893 0.12986 0.13036 0.13920 0.15825 0.15986 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16041 0.16112 0.16168 0.16302 0.16697 0.18592 0.19570 0.19825 0.20541 0.20660 0.20984 0.21565 0.21836 0.21898 0.21900 0.21917 0.22028 0.22065 0.22334 0.23365 0.24052 0.24860 0.29511 0.29591 0.29663 0.29831 0.29968 0.30123 0.30246 0.30340 0.30475 0.31566 0.33534 0.33889 0.33909 0.33932 0.33945 0.33980 0.34001 0.34090 0.34098 0.34110 0.34124 0.34127 0.34134 0.34136 0.34142 0.34160 0.34181 0.34182 0.34197 0.34209 0.34214 0.34220 0.34226 0.34229 0.34235 0.34240 0.34246 0.34258 0.34274 0.34276 0.34278 0.34287 0.34288 0.34297 0.34311 0.34406 0.35445 0.36833 0.37051 0.37907 0.39459 0.43320 RFO step: Lambda=-1.14501122D-07. 1 2 3 0.00142111 0.00000101 0.00000000 0.00000063 0.00000032 0.00000032 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 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 3.32074 3.63101 3.63106 3.60686 2.76323 2.80329 2.80593 2.80757 2.92970 2.09710 2.09692 2.92990 2.09692 2.09689 2.93078 2.09283 2.09284 2.90643 2.10769 2.08703 2.10298 2.09793 2.91642 2.11793 2.09154 2.91723 2.11827 2.09267 2.09030 2.08984 2.09037 2.08959 2.09028 2.09028 2.09136 2.09153 2.08958 2.92177 2.09293 2.09588 2.92141 2.09311 2.09542 2.91779 2.09688 2.09677 2.91784 2.09685 2.09677 2.09064 2.08942 2.09087 2.09063 2.08942 2.09098 1.90427 1.91299 1.80068 1.92065 1.96031 1.96064 2.15985 1.98487 1.97695 1.98385 1.98310 1.89426 1.89794 1.91663 1.92288 1.84358 1.98380 1.89500 1.89580 1.92300 1.91631 1.84450 1.98642 1.88894 1.88727 1.92430 1.92443 1.84672 1.94211 1.96632 1.91406 1.89657 1.88149 1.85964 1.87875 1.93511 1.94074 1.92333 1.90554 1.88055 1.97216 1.94636 1.88611 1.90757 1.89212 1.85491 1.97548 1.94560 1.88506 1.90770 1.89171 1.85335 1.94379 1.93911 1.94693 1.87112 1.87659 1.88291 1.93897 1.94443 1.94678 1.87164 1.88184 1.87679 1.94808 1.94907 1.94154 1.87543 1.87301 1.87274 1.96759 1.89342 1.91680 1.92248 1.90342 1.85690 1.96676 1.89330 1.91763 1.92314 1.90449 1.85523 1.96775 1.90870 1.90793 1.91096 1.91074 1.85431 1.96834 1.90837 1.90821 1.91071 1.91096 1.85372 1.93704 1.94671 1.93582 1.88206 1.87778 1.88170 1.93691 1.94677 1.93635 1.88205 1.87751 1.88149 -1.08965 1.01455 3.10628 -1.01977 1.11772 3.11517 -3.11926 -0.98177 1.01568 0.96568 3.10316 -1.18257 1.01399 -3.12248 -1.12469 3.10821 -1.02827 0.96953 -0.97692 1.16979 -3.11560 3.12427 -1.01323 0.97965 1.07610 -3.06140 -1.06852 -1.10027 1.04542 3.03830 3.07192 0.96703 -1.12482 -2.48252 1.66565 -0.40241 1.50065 -0.63437 -2.70244 1.33808 -0.81892 -2.85150 -2.64845 1.47774 -0.55484 -2.61463 1.50946 -0.52018 1.36803 -0.79106 -2.82071 -1.09858 0.98607 3.08776 3.05952 -1.13902 0.96267 1.03595 3.12060 -1.06090 -0.99257 1.09305 -3.09270 -3.12385 -1.03823 1.05921 1.13476 -3.06280 -0.96536 -1.04853 1.05125 -3.14007 3.10844 -1.07496 1.01690 1.07561 -3.10779 -1.01593 -3.10364 -0.99135 1.07084 -0.92882 1.18347 -3.03753 1.08010 -3.09079 -1.02860 -3.10268 1.04651 -0.97635 -0.92444 -3.05843 1.20189 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0.00004 0.00010 -0.00022 0.00021 -0.00021 0.00005 0.00005 -0.00006 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00008 -0.00002 0.00000 0.00001 -0.00007 -0.00008 -0.00008 0.00009 0.00011 -0.00001 -0.00002 -0.00008 -0.00004 0.00006 0.00006 -0.00002 0.00002 -0.00001 -0.00008 0.00023 0.00001 -0.00015 0.00000 0.00009 -0.00004 -0.00001 0.00001 0.00001 -0.00007 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00072 -0.00032 -0.00054 -0.00063 -0.00047 -0.00055 -0.00083 -0.00067 -0.00075 -0.00081 -0.00065 -0.00073 -0.00044 -0.00045 -0.00038 -0.00006 -0.00008 0.00000 -0.00014 -0.00015 -0.00008 0.00025 -0.00006 0.00047 0.00017 -0.00013 0.00040 0.00002 -0.00029 0.00024 -0.00151 -0.00130 -0.00137 0.00093 0.00148 0.00125 0.00088 0.00143 0.00121 -0.00047 -0.00038 -0.00044 -0.00051 -0.00041 -0.00048 -0.00038 -0.00077 -0.00076 -0.00036 -0.00075 -0.00074 0.00081 0.00078 0.00079 0.00067 0.00064 0.00065 0.00047 0.00044 0.00045 -0.00010 -0.00006 -0.00010 -0.00002 0.00002 -0.00002 -0.00018 -0.00014 -0.00018 -0.00027 -0.00023 -0.00025 -0.00003 0.00001 -0.00002 -0.00035 -0.00031 -0.00033 0.00004 -0.00003 0.00012 -0.00047 -0.00055 -0.00039 -0.00017 -0.00024 -0.00008 -0.00060 -0.00060 -0.00063 -0.00070 -0.00070 -0.00073 -0.00068 -0.00067 -0.00071 -0.00098 -0.00094 -0.00102 -0.00066 -0.00061 -0.00069 -0.00059 -0.00055 -0.00063 -0.00042 -0.00038 -0.00048 -0.00048 -0.00044 -0.00054 -0.00043 -0.00039 -0.00050 -0.00016 -0.00012 -0.00016 -0.00026 -0.00021 -0.00026 -0.00034 -0.00029 -0.00034 -0.00007 -0.00006 -0.00005 -0.00009 -0.00007 -0.00007 -0.00002 0.00000 0.00000 -0.00010 -0.00008 -0.00004 -0.00016 -0.00014 -0.00010 -0.00014 -0.00012 -0.00008 3.32102 3.63107 3.63116 3.60694 2.76341 2.80349 2.80603 2.80761 2.92958 2.09703 2.09693 2.92985 2.09691 2.09682 2.93100 2.09273 2.09274 2.90636 2.10752 2.08701 2.10294 2.09788 2.91635 2.11789 2.09151 2.91721 2.11826 2.09266 2.09029 2.08981 2.09035 2.08957 2.09026 2.09027 2.09134 2.09152 2.08957 2.92175 2.09291 2.09588 2.92140 2.09310 2.09539 2.91773 2.09688 2.09678 2.91780 2.09684 2.09677 2.09062 2.08940 2.09087 2.09063 2.08939 2.09097 1.90448 1.91291 1.80051 1.92092 1.96014 1.96057 2.16026 1.98483 1.97688 1.98395 1.98302 1.89434 1.89763 1.91674 1.92304 1.84362 1.98364 1.89497 1.89580 1.92309 1.91634 1.84458 1.98575 1.88911 1.88757 1.92432 1.92444 1.84696 1.94192 1.96613 1.91416 1.89636 1.88179 1.85986 1.87865 1.93518 1.94061 1.92318 1.90577 1.88064 1.97214 1.94632 1.88618 1.90754 1.89211 1.85494 1.97552 1.94570 1.88485 1.90792 1.89151 1.85341 1.94385 1.93905 1.94696 1.87110 1.87657 1.88293 1.93896 1.94451 1.94677 1.87163 1.88185 1.87673 1.94800 1.94899 1.94162 1.87554 1.87299 1.87272 1.96751 1.89338 1.91686 1.92254 1.90341 1.85691 1.96675 1.89322 1.91786 1.92315 1.90434 1.85523 1.96784 1.90866 1.90792 1.91097 1.91075 1.85424 1.96833 1.90841 1.90817 1.91073 1.91098 1.85369 1.93704 1.94670 1.93583 1.88208 1.87775 1.88170 1.93691 1.94678 1.93634 1.88206 1.87747 1.88152 -1.09038 1.01423 3.10575 -1.02040 1.11725 3.11462 -3.12009 -0.98245 1.01492 0.96487 3.10252 -1.18330 1.01355 -3.12294 -1.12507 3.10815 -1.02834 0.96953 -0.97706 1.16964 -3.11568 3.12452 -1.01329 0.98012 1.07627 -3.06154 -1.06813 -1.10025 1.04513 3.03854 3.07041 0.96573 -1.12619 -2.48159 1.66713 -0.40116 1.50153 -0.63294 -2.70123 1.33761 -0.81930 -2.85194 -2.64895 1.47732 -0.55532 -2.61501 1.50869 -0.52094 1.36767 -0.79181 -2.82145 -1.09776 0.98685 3.08855 3.06019 -1.13838 0.96331 1.03642 3.12104 -1.06046 -0.99267 1.09299 -3.09280 -3.12387 -1.03821 1.05919 1.13458 -3.06295 -0.96554 -1.04880 1.05102 -3.14032 3.10841 -1.07496 1.01688 1.07527 -3.10810 -1.01626 -3.10360 -0.99138 1.07096 -0.92930 1.18292 -3.03792 1.07994 -3.09103 -1.02869 -3.10329 1.04591 -0.97699 -0.92514 -3.05913 1.20116 1.08967 -1.04432 -3.06722 -3.10440 1.04463 -0.97671 -0.92433 -3.05849 1.20336 1.08852 -1.04563 -3.06697 -3.13906 -1.00872 1.01461 -1.02156 1.10878 3.13211 1.01024 3.14058 -1.11928 -3.13542 -1.00523 1.01744 -1.01820 1.11198 3.13465 1.01246 -3.14054 -1.11787 1.04262 -3.14151 -1.04374 -1.08641 1.01265 3.11041 -3.11264 -1.01358 1.08418 1.04129 3.14029 -1.04496 -1.08758 1.01142 3.10935 -3.11314 -1.01414 1.08379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.006373 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.351833e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 16 17 17 17 18 18 18 19 19 19 2 4 5 6 8 7 9 10 11 20 21 12 22 23 13 24 25 8 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 40 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 54 55 56 1.7573 1.9214 1.9215 1.9087 1.4622 1.4834 1.4848 1.4857 1.5503 1.1097 1.1096 1.5504 1.1096 1.1096 1.5509 1.1075 1.1075 1.538 1.1153 1.1044 1.1128 1.1102 1.5433 1.1208 1.1068 1.5437 1.1209 1.1074 1.1061 1.1059 1.1062 1.1058 1.1061 1.1061 1.1067 1.1068 1.1058 1.5461 1.1075 1.1091 1.5459 1.1076 1.1088 1.544 1.1096 1.1096 1.5441 1.1096 1.1096 1.1063 1.1057 1.1064 1.1063 1.1057 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 7 7 9 1 1 1 11 11 20 1 1 1 12 12 22 1 1 1 13 13 24 3 3 3 8 8 26 2 2 2 7 7 28 3 3 3 14 14 30 3 3 3 15 15 32 4 4 4 34 34 35 5 5 5 37 37 38 6 6 6 40 40 41 9 9 9 16 16 43 10 10 10 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 16 51 51 52 17 17 17 54 54 55 1 1 1 1 1 1 2 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 4 5 6 5 6 6 8 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 109.1066 109.6061 103.1713 110.0453 112.3174 112.3366 123.7502 113.7245 113.271 113.666 113.6231 108.533 108.7442 109.8147 110.1728 105.6296 113.6634 108.5752 108.6211 110.18 109.7964 105.6823 113.8135 108.2282 108.1326 110.2544 110.2618 105.8091 111.2747 112.6617 109.6675 108.6657 107.8015 106.5495 107.6442 110.8738 111.1962 110.1987 109.1792 107.7475 112.9962 111.5185 108.0663 109.2959 108.4104 106.2783 113.1867 111.4746 108.0062 109.3032 108.3872 106.1894 111.3711 111.103 111.5511 107.2075 107.5208 107.8826 111.0948 111.4074 111.5424 107.2368 107.8215 107.5324 111.617 111.6735 111.2419 107.4541 107.3154 107.3001 112.7348 108.4847 109.8244 110.1497 109.0581 106.3924 112.687 108.478 109.872 110.1878 109.1195 106.2967 112.7439 109.3603 109.3162 109.4902 109.4772 106.2439 112.7774 109.3416 109.3326 109.4758 109.4897 106.2106 110.9841 111.5382 110.9143 107.8343 107.5888 107.8135 110.9767 111.5414 110.9445 107.8337 107.5736 107.8016 -DE/DX = 0.0|-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 = -0.0001|-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 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 4 5 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 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 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 2 2 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 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 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 19 19 19 19 19 19 19 19 8 8 8 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 7 28 29 8 26 27 8 26 27 14 30 31 14 30 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 28 29 2 28 29 2 28 29 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 -62.4324 58.1292 177.977 -58.4284 64.0405 178.486 -178.7204 -56.2515 58.1939 55.3293 177.7982 -67.7564 58.0976 -178.9051 -64.4397 178.0874 -58.9153 55.5501 -55.9732 67.0241 -178.5105 179.0076 -58.0538 56.13 61.6559 -175.4055 -61.2218 -63.0407 59.8979 174.0816 176.0081 55.4066 -64.4473 -142.2376 95.4348 -23.0566 85.9808 -36.3468 -154.8382 76.6662 -46.9209 -163.379 -151.7448 84.6681 -31.7901 -149.8075 86.4856 -29.8042 78.3822 -45.3247 -161.6145 -62.9437 56.4977 176.9155 175.2975 -65.2611 55.1567 59.3555 178.7969 -60.7853 -56.8702 62.6269 -177.1987 -178.9833 -59.4863 60.6882 65.0172 -175.4858 -55.3113 -60.0764 60.2324 -179.9127 178.1002 -61.5909 58.264 61.628 -178.0632 -58.2082 -177.8256 -56.8001 61.3545 -53.2177 67.8078 -174.0376 61.8853 -177.0892 -58.9346 -177.7706 59.9607 -55.9409 -52.9665 -175.2352 68.8631 62.4721 -59.7965 -175.6982 -177.8127 59.9065 -55.903 -52.9226 -175.2033 68.9872 62.4019 -59.8789 -175.6884 -179.8308 -57.7739 58.1604 -58.5036 63.5533 179.4876 57.9074 179.9643 -64.1014 -179.6367 -57.5889 58.3042 -58.3236 63.7241 179.6173 58.0292 -179.923 -64.0299 59.7419 -179.9917 -59.7992 -62.2418 58.0246 178.2172 -178.3402 -58.0738 62.1187 59.6673 179.93 -59.8697 -62.3048 57.9579 178.1582 -178.3621 -58.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.26279999999986 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3323991 0.1416797 0.1091535 -9.90241 -9.89994 -9.88103 -9.87989 -9.87966 -9.87737 -9.87605 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 -0.1892 -0.8011 -0.2671 0.8654 -125.3184 -130.8710 -132.4765 -1.0237 -4.0231 -0.2501 4.2369 -1.3157 -2.9212 -1.0237 -4.0231 -0.2501 -57.4466 -2.6872 7.4107 -18.7520 3.4681 7.5957 -22.8879 1.5680 6.6447 0.2585 -9519.8155 -3977.3889 -845.5076 -11.1178 -10.0251 16.4764 27.9415 -1.8836 7.3116 -2286.4731 -1754.9978 -809.6092 -6.5990 -20.8136 -4.4083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.26279999999986 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3158206 0.1379678 0.1054652 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= 260 260 261 261 261 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 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= 18528 NPrTT= 88919 LenC2= 15592 LenP2D= 45703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.97D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 261 261 261 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1049.48091689316 -1049.68794719096 -0.207030297799 -1050.13354227114 -0.445595080175 -1050.13293510644 0.000607164695 -1050.14304976810 -0.010114661661 -1050.14326395756 -0.000214189453 -1050.14327471802 -0.000010760467 -1050.14313486430 0.000139853727 -1050.14313762658 -0.000002762280 -1050.14313741851 0.000000208062 -1050.14313793324 -0.000000514729 -1050.14313794191 -0.000000008668 -1050.14313794235 -0.000000000440 -1050.14313794237 -0.000000000015 -1050.14313794237 -0.000000000007 -1050.14313794 15 1.046391322904e+03 -5.801782782504e+03 2.032735295436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 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. -7.44425795e-02 -3.15179947e-01 -1.05089944e-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 14 8 7 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 1 0.043818470 -0.003832450 -0.010610794 -0.005612097 0.015394341 0.026277692 -0.001739197 -0.002564107 0.000270694 -0.004309676 -0.003353365 -0.003900891 -0.004396824 -0.002980544 -0.004088196 -0.009066362 0.004929137 0.008868399 0.012326929 0.005116159 -0.000811476 -0.011898648 -0.000276584 -0.002968985 -0.000393283 0.011578549 -0.013392230 -0.004402366 -0.006210735 -0.014609418 -0.000720053 -0.003198968 0.004349235 -0.001151615 0.005451095 -0.000949199 0.003414483 -0.001655076 -0.002920536 -0.009105492 0.002534540 0.004826201 0.001068279 -0.008999877 0.004895397 0.002701714 0.001246711 -0.001920384 -0.002358607 0.001974690 -0.002261815 -0.004367951 0.004710402 0.000561444 -0.001935710 -0.006143651 -0.000521094 -0.004754596 -0.004712725 -0.007316469 0.005913636 0.000201923 -0.006343397 0.006242936 -0.005305737 -0.002913785 -0.004711499 -0.004807921 -0.007126911 -0.002013549 0.007869766 0.002805428 -0.001839676 -0.000565054 0.008428828 0.003946239 -0.006420865 0.010947899 -0.003119183 0.005761354 -0.003007892 -0.003548942 -0.010613597 -0.002714445 -0.005090420 0.001552474 -0.007934026 0.000439166 0.003229998 0.013762285 -0.003406322 -0.006775296 -0.002527106 -0.006219532 -0.002341579 0.012167395 0.007949951 -0.000037913 -0.000432237 0.004360059 0.001797958 0.005126403 -0.004956455 0.000836078 0.004680818 0.000906020 -0.007778213 0.001679785 -0.005050030 0.003415615 0.002851403 0.004244410 0.004202249 0.003586643 0.000161972 0.004840427 -0.006276778 0.002478340 -0.006798614 -0.001033475 0.002395307 0.001909640 -0.006751193 0.006234435 0.002128923 0.002816941 0.000637301 -0.003092914 -0.005338409 0.007789536 0.002210050 0.001187735 0.003458838 0.002760531 -0.004425104 -0.005943054 0.005382638 0.000048599 -0.006928394 -0.004565435 -0.000141374 -0.000371617 -0.000463334 0.008407256 0.007332864 -0.003726781 0.001340552 -0.001362920 -0.000851822 0.008197846 -0.000020213 0.000278671 -0.007360128 -0.004927851 0.006493901 0.000591444 0.006099206 0.004085677 0.000588337 0.001517872 0.000470203 -0.007163473 -0.003147952 -0.007539746 -0.000781576 -0.006567877 0.003249203 -0.000721864 0.043818470 0.006636859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.16455985498 -1050.16457326827 -0.000013413283 -1050.16457324230 0.000000025971 -1050.16457329939 -0.000000057097 -1050.16457330211 -0.000000002721 -1050.16457330270 -0.000000000588 -1050.16457330274 -0.000000000035 -1050.16457330 7 1.044898451321e+03 -5.736863278764e+03 2.001322204354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.450423 -18.730173 -13.976479 -9.929204 -9.908989 -9.907862 -9.904189 -9.887318 -9.886306 -9.886013 -9.882486 -9.882081 -9.881012 -9.879659 -9.878102 -9.877863 -9.877591 -9.876776 -9.874396 -5.069878 -3.482671 -3.479132 -3.479031 -0.882951 -0.824001 -0.711782 -0.703866 -0.684598 -0.669357 -0.667171 -0.658437 -0.649034 -0.611179 -0.562871 -0.562437 -0.550828 -0.540805 -0.536496 -0.515018 -0.510221 -0.497002 -0.444871 -0.425188 -0.420478 -0.408432 -0.400548 -0.394625 -0.390384 -0.389297 -0.382568 -0.373742 -0.369606 -0.365163 -0.363080 -0.359404 -0.353418 -0.347185 -0.341414 -0.335477 -0.328669 -0.324047 -0.318884 -0.312460 -0.309867 -0.306063 -0.303877 -0.300606 -0.299062 -0.295284 -0.292827 -0.286016 -0.284758 -0.279951 -0.275398 -0.269857 -0.267593 -0.248260 -0.247811 -0.222018 -0.199735 -0.149961 0.036004 0.050997 0.065233 0.070958 0.078633 0.087460 0.090682 0.096266 0.101368 0.104167 0.110091 0.117238 0.118718 0.126284 0.130923 0.136556 0.139215 0.143693 0.145692 0.149887 0.152131 0.153061 0.155021 0.158935 0.160445 0.160971 0.164367 0.169111 0.169247 0.170875 0.173146 0.175858 0.180006 0.181696 0.182674 0.183376 0.184436 0.184459 0.190219 0.191008 0.199499 0.202048 0.208533 0.210967 0.220417 0.222168 0.226214 0.229354 0.232702 0.242469 0.245116 0.247548 0.251527 0.255849 0.257840 0.260248 0.261158 0.269152 0.278063 0.280273 0.283985 0.290438 0.291733 0.293693 0.302901 0.307465 0.311360 0.315152 0.318506 0.322460 0.329794 0.333725 0.339811 0.342019 0.347437 0.355538 0.366643 0.372456 0.379869 0.393774 0.396602 0.403519 0.414721 0.421883 0.428591 0.436163 0.443806 0.453164 0.458832 0.468540 0.477608 0.479040 0.500558 0.503890 0.506664 0.516037 0.520452 0.540665 0.554151 0.555594 0.567241 0.583269 0.596860 0.609027 0.617754 0.634194 0.689162 0.741020 0.813998 0.848743 0.855544 0.862279 0.873304 0.884062 0.902600 0.909787 0.916046 0.920255 0.934152 0.942776 0.945195 0.957581 0.963264 0.970797 0.978720 0.993109 0.999350 1.006759 1.011387 1.027041 1.033333 1.044112 1.054164 1.064224 1.081525 1.082564 1.083312 1.091409 1.096221 1.103267 1.105196 1.106995 1.112010 1.118801 1.122939 1.131276 1.137344 1.142278 1.150348 1.158916 1.162403 1.171169 1.182242 1.188866 1.209796 1.217537 1.224326 1.229284 1.265752 1.288158 1.310550 1.323237 1.344573 1.389698 1.452111 1.491997 1.588858 1.690866 5.024984 5.103096 5.139864 5.667235 22.492217 22.524395 22.531621 22.561497 22.574946 22.582566 22.594733 22.612333 22.644163 22.646236 22.652191 22.655048 22.658412 22.667441 22.680897 22.688079 31.569091 41.554415 143.030619 92.155465 29.119031 22.049385 15.959623 15.958448 15.958471 15.957356 15.959070 15.958367 15.959060 15.958300 15.958294 15.957682 15.957637 15.957762 15.957456 15.957456 15.957760 15.957307 13.058570 12.091654 12.095627 12.096137 2.538989 1.740296 1.341802 1.368306 1.316734 1.337346 1.356383 1.538415 1.408291 1.531182 1.423623 1.417510 1.385793 1.431778 1.340860 1.339655 1.245710 1.293216 1.491469 1.009932 1.019346 0.922435 1.007007 0.853654 1.025819 1.117395 1.028927 1.036158 1.201607 1.041790 0.989914 1.002895 1.116090 1.155652 1.228778 1.183123 1.200166 1.192476 1.188848 1.184339 1.167801 1.341507 1.167127 1.059907 1.035739 1.156564 1.055594 1.192840 1.240853 1.237207 1.155200 1.300621 1.181897 1.540285 1.425894 1.928374 1.996877 1.715314 1.669888 1.079569 1.122755 1.120250 1.227421 0.988276 1.157529 1.115364 1.219855 1.112159 1.052407 1.147204 1.044510 1.048019 1.318626 1.367433 1.292323 1.068819 1.218373 1.228766 1.108307 1.045313 1.256449 1.235624 1.119185 1.110847 1.061315 0.975430 1.079544 1.087885 1.014286 1.159037 1.257740 0.976929 1.108977 1.207196 1.046716 1.100590 1.201893 1.173626 1.269548 1.241789 1.306071 1.409642 1.328136 1.402526 1.353525 1.281973 1.516162 1.323338 1.302834 1.202801 1.372494 1.502083 1.259202 1.423826 1.606610 1.295144 1.216845 1.226984 1.407655 1.477464 1.267975 1.475793 1.565703 1.285085 1.539211 1.480769 1.447054 1.451960 1.490424 1.574064 1.609697 1.534240 1.725282 1.484637 1.634926 1.796529 1.749662 2.085669 2.113364 2.114913 2.252137 1.959534 2.023551 2.389491 2.238112 2.032846 2.564893 2.377605 2.435270 2.263878 2.256033 2.080567 2.060081 1.909716 2.019183 2.060752 2.031700 1.742383 1.702843 2.054371 1.863621 2.157845 2.014245 2.034715 1.878122 2.269254 2.518889 2.566849 2.822500 3.020347 2.780413 2.724598 2.849556 2.935485 3.026780 2.967656 3.076667 3.000865 2.990597 3.016567 2.986272 3.033638 3.006105 2.961978 2.794533 2.984611 2.770340 2.668374 2.525686 2.611796 2.615799 2.677720 2.589172 2.592834 2.594717 2.585171 2.643578 2.556442 2.654395 2.650269 2.639922 2.577832 2.725505 2.614872 2.688125 2.644729 2.707759 2.684044 2.684908 2.655500 2.652826 2.607440 2.712653 2.609880 2.742893 2.795145 2.735516 2.662386 2.735214 2.715068 2.766222 3.098029 3.004299 2.870808 3.765750 4.969221 9.691613 9.705673 9.735974 22.226209 57.409721 57.416246 57.408042 57.407473 57.409945 57.407995 57.401104 57.406554 57.381753 57.385430 57.379744 57.386241 57.383184 57.380893 57.378189 57.376650 80.071471 105.846130 369.934559 1.044898451321D+03 PT5407.800S Mon May 1 21:53:53 2017 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 0.74955 1.22053 0.89688 1.08322 0.81137 0.22460 1.97234 1.97685 1.97595 0.01184 0.00920 0.00986 0.39623 0.46443 0.44754 0.02821 0.12801 0.11590 1.13214 0.85973 0.91054 0.95859 1.01669 1.26031 1.21645 0.26465 0.49547 0.47188 1.15938 0.83081 0.83093 0.77697 0.90724 0.91093 1.21114 0.02852 0.02916 0.39409 1.17414 0.81431 0.69790 0.77035 0.90763 0.95320 0.87406 0.22961 0.24176 0.12908 1.17414 0.81431 0.69802 0.76945 0.90729 0.86903 0.95858 0.22665 0.09325 0.27829 1.17414 0.81434 0.69845 0.77671 0.88782 0.92153 0.92517 0.13295 0.23772 0.23329 1.17426 0.81408 0.73365 0.62050 0.82039 0.94482 0.90165 0.02830 0.19213 0.16738 1.17435 0.81410 0.74585 0.59456 0.76565 0.93726 0.90865 0.02968 0.17202 0.15381 1.17429 0.81412 0.73361 0.62084 0.86839 0.87420 0.91227 0.11929 0.07338 0.17927 1.17429 0.81411 0.73376 0.62054 0.92893 0.81366 0.91240 0.15416 0.04596 0.17530 1.17421 0.81436 0.72355 0.67757 0.92729 0.90899 0.88224 0.23254 0.19441 0.14525 1.17421 0.81436 0.72363 0.67724 0.92747 0.86511 0.92603 0.23180 0.12121 0.21874 1.17421 0.81436 0.72327 0.67654 0.87287 0.92446 0.92121 0.13974 0.22446 0.21935 1.17426 0.81418 0.72801 0.59104 0.89353 0.87584 0.90737 0.14895 0.06548 0.17913 1.17427 0.81418 0.72841 0.58824 0.90662 0.87309 0.89598 0.15002 0.08518 0.15601 1.17425 0.81427 0.72505 0.58910 0.89515 0.87428 0.90740 0.15373 0.06188 0.16090 1.17425 0.81428 0.72504 0.58886 0.90183 0.87646 0.89864 0.13915 0.09953 0.13740 1.17422 0.81433 0.72680 0.66964 0.92298 0.88657 0.91314 0.22951 0.15343 0.21089 1.17422 0.81433 0.72681 0.66957 0.90283 0.91784 0.90200 0.18877 0.21708 0.18800 0.51331 0.25850 0.51164 0.25220 0.51171 0.25418 0.51308 0.25633 0.51201 0.24825 0.51185 0.24816 0.51960 0.27546 0.51924 0.25651 0.52677 0.27760 0.52082 0.26694 0.52150 0.28843 0.52201 0.27217 0.52161 0.28513 0.52260 0.27536 0.51578 0.26324 0.51476 0.25862 0.51625 0.26417 0.51462 0.25711 0.51584 0.26483 0.51618 0.26384 0.51612 0.26345 0.51604 0.26374 0.51566 0.25805 0.51608 0.27064 0.52099 0.28410 0.51617 0.27139 0.52102 0.28561 0.51969 0.28405 0.51945 0.28411 0.51971 0.28374 0.51939 0.28432 0.51557 0.27131 0.51626 0.26670 0.51556 0.27254 0.51556 0.27117 0.51626 0.26634 0.51564 0.27333 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 Si O N 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 H 1.477488 -0.586452 -0.079181 -0.792044 -0.789016 -0.802131 -0.397149 -0.295922 -0.369641 -0.373111 -0.680399 -0.679788 -0.690492 -0.377791 -0.371989 -0.356023 -0.355435 -0.701509 -0.701439 0.228189 0.236154 0.234117 0.230587 0.239741 0.239991 0.204934 0.224246 0.195633 0.212244 0.190069 0.205816 0.193252 0.202040 0.220980 0.226618 0.219586 0.228266 0.219333 0.219975 0.220426 0.220222 0.226288 0.213277 0.194914 0.212436 0.193369 0.196268 0.196441 0.196547 0.196285 0.213124 0.217045 0.211900 0.213268 0.217405 0.211037 0.00000 -9.90786 -9.90419 -9.88732 -9.88631 -9.88601 -9.88249 -9.88208 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0.22935 0.23270 0.24247 0.24512 0.24755 0.25153 0.25585 0.25784 0.26025 0.26116 0.26915 0.27806 0.28027 0.28398 0.29044 0.29173 0.29369 0.30290 0.30747 0.31136 0.31515 0.31851 0.32246 0.32979 0.33373 0.33981 0.34202 0.34744 0.35554 0.36664 0.37246 0.37987 0.39377 0.39660 0.40352 0.41472 0.42188 0.42859 0.43616 0.44381 0.45316 0.45883 0.46854 0.47761 0.47904 0.50056 0.50389 0.50666 0.51604 0.52045 0.54066 0.55415 0.55559 0.56724 0.58327 0.59686 0.60903 0.61775 0.63419 0.68916 0.74102 0.81400 0.84874 0.85554 0.86228 0.87330 0.88406 0.90260 0.90979 0.91605 0.92026 0.93415 0.94278 0.94520 0.95758 0.96326 0.97080 0.97872 0.99311 0.99935 1.00676 1.01139 1.02704 1.03333 1.04411 1.05416 1.06422 1.08152 1.08256 1.08331 1.09141 1.09622 1.10327 1.10520 1.10699 1.11201 1.11880 1.12294 1.13128 1.13734 1.14228 1.15035 1.15892 1.16240 1.17117 1.18224 1.18887 1.20980 1.21754 1.22433 1.22928 1.26575 1.28816 1.31055 1.32324 1.34457 1.38970 1.45211 1.49200 1.58886 1.69087 5.02498 5.10310 5.13986 5.66724 22.49222 22.52440 22.53162 22.56150 22.57495 22.58257 22.59473 22.61233 22.64416 22.64624 22.65219 22.65505 22.65841 22.66744 22.68090 22.68808 31.56909 41.55441 143.03062 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -65.45042 -18.73017 -13.97648 -9.92920 -9.90899 -9.90786 -9.90419 -9.88732 -9.88631 -9.88601 -9.88249 -9.88208 -9.88101 -9.87966 -9.87810 -9.87786 -9.87759 -9.87678 -9.87440 -5.06988 -3.48267 -3.47913 -3.47903 -0.88295 -0.82400 -0.71178 -0.70387 -0.68460 -0.66936 -0.66717 -0.65844 -0.64903 -0.61118 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-0.02853 -0.11570 -0.00710 0.17772 -0.26904 0.04079 -0.00162 0.02591 0.03257 0.02770 0.03856 -0.10665 0.11125 -0.56050 -0.01818 0.22125 -0.11391 -0.43532 -0.29756 0.50249 -0.04129 -0.23767 -0.04704 0.11937 0.64895 0.30567 0.10817 -0.10820 0.01046 0.17370 -0.02667 -0.13195 -0.02180 0.04701 -0.00550 0.08710 -0.20663 -0.43197 0.04300 -0.16190 0.25137 0.21520 -0.08835 0.02857 0.22028 0.00028 -0.17979 -0.00346 -0.15796 -0.04195 0.00688 -0.00067 -0.00152 -0.00043 0.00001 0.01282 0.01053 -0.00341 -0.00189 0.00009 0.00026 -0.00732 -0.00703 -0.00092 0.00434 0.00170 -0.00117 -0.00227 0.00009 -0.00265 0.00300 0.00166 0.00018 -0.00001 0.00000 -0.00001 0.00016 0.00004 0.00010 0.00039 0.00001 0.00023 0.00000 0.00008 -0.00001 0.00000 -0.00032 0.00016 0.00369 -0.00001 0.00000 0.00009 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 0.00024 -0.00188 0.00298 0.00289 -0.00049 0.00005 0.00008 0.00305 -0.00798 0.01194 -0.00920 -0.01384 0.00722 0.00825 -0.00008 -0.02254 0.01770 0.00134 -0.00230 0.01108 -0.02004 -0.03042 -0.01942 -0.00005 0.03440 0.01155 -0.00703 -0.01739 -0.02549 0.00625 0.00466 0.00389 0.05230 0.06698 -0.01038 0.01392 -0.04536 -0.06187 -0.01417 -0.00162 -0.03843 0.04973 0.04794 0.01532 0.00094 -0.06324 0.00079 0.03827 -0.11542 0.02391 -0.03892 0.06504 -0.04002 0.00313 0.00283 0.00106 -0.00229 -0.00300 -0.00418 -0.00751 -0.02994 0.02494 0.07018 -0.45544 -0.13011 -0.26171 -0.53891 0.01407 0.22211 -0.15860 0.08175 0.02554 0.11171 -0.04928 -0.08205 -0.15881 0.27101 0.22260 0.01394 -0.13255 0.10862 -0.15360 0.18853 0.34212 -0.44670 -0.00936 0.25398 0.00018 -0.13842 -0.11627 0.00282 1.30670 1.04724 0.04578 0.32042 -0.72868 0.35316 0.22155 0.20305 0.20927 -0.25351 0.06632 0.07420 0.12147 -0.01465 -0.09541 0.23848 0.64879 -0.41208 -0.34545 -0.08915 0.16352 0.14918 0.25033 -0.28358 0.08310 0.42474 -0.24091 0.08379 -0.08192 -0.07640 0.10849 0.07108 -0.10544 -0.01236 -0.13411 -0.01702 -0.09170 0.14873 -0.04536 -0.10823 -0.10392 -0.27139 -0.09129 -0.05766 0.18191 0.01894 0.20651 -0.02345 0.02093 0.35197 0.41902 0.16926 0.16237 -0.00723 0.11930 -0.00721 -0.07771 0.28007 0.45666 0.20528 -0.58018 -0.34938 -0.31960 -0.24449 -0.05343 -0.15456 0.03331 -0.34119 -0.07032 0.35334 0.14078 0.15689 -0.02315 -0.04905 -0.19306 0.23328 -0.36213 -0.67089 -0.20593 -0.05727 0.36985 0.13685 0.11954 0.65758 0.15941 0.54027 0.12694 -0.39246 0.83176 -0.17965 -0.08913 -0.22561 -0.03983 -0.15588 0.22987 0.13287 -0.16738 1.02421 0.32021 -0.32737 0.04372 0.66112 0.40962 -0.83112 0.12010 0.33447 0.09865 -0.20613 -1.18134 -0.67234 -0.37938 0.29663 -0.27733 -0.40714 0.10828 0.31581 -0.01312 -0.15721 0.11772 0.13946 -0.03718 0.41421 -0.00172 0.14093 -0.13183 -0.10909 0.01883 0.05054 -0.02136 -0.01016 0.10040 -0.04651 0.15636 -0.05445 0.00127 0.00236 0.00356 0.00211 0.00058 -0.05295 -0.04101 0.01846 0.01235 -0.00040 -0.00207 0.06983 0.08277 0.01335 -0.06547 -0.03091 0.01660 0.06079 0.00987 0.01528 0.00323 -0.00911 -0.00016 0.00028 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 0.74957 1.22050 0.89732 1.08327 0.81658 0.27294 1.96973 1.97600 1.97530 0.01304 0.00960 0.01005 0.37054 0.45785 0.44531 0.05834 0.13950 0.10553 1.13226 0.85966 0.91673 0.96698 0.98473 1.26618 1.19152 0.28495 0.51051 0.48437 1.15935 0.83095 0.82168 0.76956 0.89464 0.89654 1.22885 0.04527 0.03626 0.42715 1.17422 0.81434 0.69712 0.78420 0.90012 0.92593 0.86827 0.22850 0.23810 0.13974 1.17422 0.81435 0.69689 0.78591 0.89930 0.86079 0.93448 0.22543 0.10428 0.27504 1.17420 0.81438 0.69745 0.79163 0.86694 0.91636 0.91976 0.11995 0.24235 0.24585 1.17434 0.81414 0.73404 0.63315 0.80156 0.93943 0.89048 0.02817 0.21202 0.15965 1.17446 0.81413 0.74651 0.60346 0.73588 0.93612 0.89591 0.02260 0.18437 0.14427 1.17436 0.81418 0.73222 0.63563 0.85693 0.86164 0.90347 0.13622 0.06600 0.18047 1.17436 0.81418 0.73263 0.63478 0.92226 0.79820 0.90034 0.15679 0.05482 0.17434 1.17426 0.81439 0.72243 0.69027 0.92232 0.89938 0.87278 0.23013 0.19213 0.15119 1.17426 0.81439 0.72243 0.69071 0.92109 0.85267 0.92083 0.22782 0.12474 0.22024 1.17426 0.81439 0.72133 0.68959 0.86142 0.91731 0.91548 0.13951 0.22412 0.22518 1.17432 0.81420 0.72728 0.60392 0.88963 0.86723 0.89672 0.15132 0.06172 0.17067 1.17432 0.81421 0.72744 0.60086 0.89927 0.86662 0.88741 0.14548 0.08715 0.14959 1.17430 0.81430 0.72385 0.60676 0.89095 0.86453 0.89483 0.15551 0.06677 0.14944 1.17430 0.81431 0.72387 0.60649 0.89574 0.86775 0.88695 0.13715 0.10188 0.13224 1.17426 0.81436 0.72510 0.68451 0.91642 0.88199 0.90026 0.22971 0.16521 0.20276 1.17426 0.81436 0.72507 0.68461 0.89795 0.91002 0.89064 0.19779 0.21545 0.18446 0.50700 0.26732 0.50638 0.26526 0.50643 0.26634 0.50683 0.26456 0.50653 0.25185 0.50642 0.25130 0.51248 0.27911 0.51611 0.26794 0.51748 0.29773 0.51503 0.28095 0.51277 0.30484 0.51772 0.28294 0.51275 0.30613 0.51744 0.28208 0.51133 0.27214 0.50996 0.25910 0.51144 0.27214 0.51017 0.25846 0.51134 0.27278 0.51140 0.27140 0.51127 0.27186 0.51120 0.27210 0.51134 0.26278 0.51220 0.28166 0.51455 0.29774 0.51220 0.28325 0.51484 0.29897 0.51402 0.29541 0.51379 0.29469 0.51399 0.29490 0.51381 0.29455 0.51091 0.27770 0.51141 0.27429 0.51086 0.27891 0.51090 0.27755 0.51138 0.27394 0.51089 0.27956 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 Si O N 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 H 1.429042 -0.597873 -0.110229 -0.770527 -0.770666 -0.788873 -0.386982 -0.257705 -0.361119 -0.362698 -0.669278 -0.669186 -0.682598 -0.357012 -0.352336 -0.341248 -0.340674 -0.694574 -0.694626 0.225681 0.228356 0.227228 0.228608 0.241612 0.242279 0.208412 0.215952 0.184789 0.204021 0.182389 0.199337 0.181122 0.200488 0.216523 0.230942 0.216421 0.231370 0.215883 0.217201 0.216871 0.216699 0.225873 0.206138 0.187706 0.204549 0.186196 0.190570 0.191518 0.191105 0.191637 0.211385 0.214302 0.210228 0.211547 0.214680 0.209542 0.00000 6.29603939e-02 -2.48265527e-01 -1.90307248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1600 -0.6310 -0.4837 0.8110 -123.8458 -130.1554 -132.3139 -0.7796 -3.8627 -0.1856 4.9259 -1.3837 -3.5422 -0.7796 -3.8627 -0.1856 -52.7181 2.5611 9.7592 -22.4975 3.7766 5.7320 -23.0504 2.0729 7.1096 -0.0285 -9726.0887 -4174.6365 -873.2785 -91.9411 8.3692 -70.9778 60.5933 23.2779 43.2977 -2349.2861 -1800.5662 -848.4800 7.1820 -10.0542 -31.9946 0 -1050.1645733 9.553E-9 2.382E-5 3.6623121,-1.0287588,-2.6335533,-0.5796332,-2.8718138,-0.1379595 C01 [X(C16H37N1O1Si1)] 0.0629604 -0.2482655 -0.1903072 @ 0.000088331 -0.000045973 -0.000077162 -0.000026962 0.000032102 0.000019619 -0.000008134 -0.000046534 -0.000062442 -0.000006677 -0.000041902 0.000031934 0.000006592 0.000002971 -0.000014880 -0.000083978 0.000037099 0.000113672 0.000088286 0.000057181 0.000063567 -0.000079589 -0.000015714 -0.000017911 -0.000042944 0.000030956 0.000007338 -0.000029048 -0.000019254 0.000048782 0.000003324 0.000018564 -0.000008339 -0.000003620 -0.000014527 0.000021878 0.000036330 -0.000021007 -0.000033134 0.000009285 -0.000018202 -0.000000025 0.000010797 0.000019892 -0.000003110 0.000004618 0.000015598 -0.000019009 -0.000004431 -0.000005010 -0.000013558 -0.000002916 -0.000010075 0.000003616 0.000003381 0.000000841 0.000005834 0.000008057 0.000008971 0.000021182 -0.000007857 0.000012998 -0.000000578 -0.000006355 0.000004332 0.000008077 0.000010595 0.000004737 0.000020605 0.000012348 -0.000021681 -0.000013031 0.000017391 0.000002802 -0.000022749 -0.000012181 -0.000004331 -0.000056113 -0.000007566 -0.000006066 0.000012661 -0.000005754 0.000009860 0.000016642 0.000015137 -0.000008373 0.000012706 0.000002228 -0.000005327 -0.000025159 0.000002707 0.000022236 -0.000002217 0.000015879 0.000003124 -0.000002760 -0.000009608 0.000004970 -0.000019080 -0.000010440 -0.000004148 0.000002989 0.000006114 -0.000000629 -0.000004226 0.000001468 0.000007714 0.000006854 0.000009375 -0.000001648 -0.000004145 -0.000002927 0.000003323 -0.000007412 0.000007294 -0.000005225 0.000005683 -0.000008174 0.000003653 0.000016124 -0.000006866 0.000002205 0.000014517 -0.000002237 -0.000003513 -0.000000914 0.000004522 -0.000002499 0.000005432 -0.000005932 0.000004068 -0.000004256 -0.000002430 0.000000033 0.000003249 0.000003099 -0.000024454 -0.000009178 0.000006061 0.000004032 -0.000005330 -0.000004373 -0.000000792 -0.000007767 -0.000010258 0.000003261 -0.000000802 0.000001723 0.000003860 -0.000006350 0.000005256 0.000002300 0.000001890 0.000007027 -0.000005806 -0.000008099 -0.000003600 -0.000000682 -0.000006851 -0.000002750 0.000001602 0.000001635 0.000003636 0.000010334 -0.000004983 0.000006745 -0.000002248 -0.000004915 250.26279999999986 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000030171 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C16H37NOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.26279999999986 0 1 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10627.inp" -scrdir="/scratch/" chk=000030171-Freq.chk nprocshared=8 mem=21GB #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 000030171 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 28 16 14 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 1 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 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 1.0078250 0 0 2 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 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| 0.000174 0.000037 0.063463 0.023142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.4780483683 272 616 272 81 81 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 C16H37NOSi 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 0 250.26279999999986 AuxInfo=1/0/N:18,19,11,12,13,16,17,4,5,6,14,15,9,10,7,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9,10)(11,12)(13,14)/rA:56SiONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;s2s7;s3;s3;s4;s5;s6;s9;s10;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3158206 0.1379678 0.1054652 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= 18528 NPrTT= 88919 LenC2= 15592 LenP2D= 45703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.97D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 259 259 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1049.54857398959 -1049.73033442305 -0.181760433458 -1050.14531232428 -0.414977901230 -1050.15037543411 -0.005063109837 -1050.16408343880 -0.013708004682 -1050.16418568086 -0.000102242060 -1050.16420034562 -0.000014664761 -1050.16456936440 -0.000369018785 -1050.16456942125 -0.000000056846 -1050.16456982482 -0.000000403571 -1050.16456987080 -0.000000045979 -1050.16456988340 -0.000000012603 -1050.16456988394 -0.000000000534 -1050.16456988398 -0.000000000040 -1050.16456988398 -0.000000000008 -1050.16456988 15 1.044898432686e+03 -5.736863145974e+03 2.001322095035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680714. IVT= 244886 IEndB= 244886 NGot= 2818572288 MDV= 2129064647 LenX= 2129064647 LenY= 2128990222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699451921. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.80D+02 2.17D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D+01 3.91D-01. 168 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.13D-02 1.20D-02. 166 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.10D-06 1.17D-04. 58 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 9.10D-11 1.00D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.69D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 731 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.859 -1.760 221.452 3.632 3.887 179.000 322.568 -1.097 315.432 2.151 -0.244 301.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3909.400S Mon May 1 22:02:07 2017 -65.45042 -18.73017 -13.97649 -9.92920 -9.90899 -9.90786 -9.90419 -9.88732 -9.88631 -9.88601 -9.88249 -9.88208 -9.88101 -9.87966 -9.87810 -9.87786 -9.87759 -9.87678 -9.87440 -5.06988 -3.48267 -3.47913 -3.47903 -0.88295 -0.82400 -0.71178 -0.70387 -0.68460 -0.66936 -0.66717 -0.65844 -0.64903 -0.61118 -0.56287 -0.56244 -0.55083 -0.54081 -0.53650 -0.51502 -0.51022 -0.49700 -0.44487 -0.42519 -0.42048 -0.40843 -0.40055 -0.39463 -0.39038 -0.38930 -0.38257 -0.37374 -0.36961 -0.36516 -0.36308 -0.35941 -0.35342 -0.34719 -0.34142 -0.33548 -0.32867 -0.32405 -0.31889 -0.31246 -0.30987 -0.30606 -0.30388 -0.30061 -0.29906 -0.29528 -0.29283 -0.28602 -0.28476 -0.27995 -0.27540 -0.26986 -0.26759 -0.24826 -0.24781 -0.22202 -0.19973 -0.14997 0.03602 0.05101 0.06524 0.07097 0.07863 0.08745 0.09068 0.09626 0.10137 0.10416 0.11009 0.11724 0.11871 0.12628 0.13093 0.13655 0.13922 0.14369 0.14569 0.14989 0.15213 0.15307 0.15502 0.15893 0.16045 0.16097 0.16436 0.16911 0.16925 0.17087 0.17314 0.17586 0.18000 0.18170 0.18267 0.18338 0.18444 0.18446 0.19022 0.19101 0.19950 0.20205 0.20853 0.21097 0.22042 0.22217 0.22621 0.22935 0.23270 0.24247 0.24511 0.24754 0.25153 0.25585 0.25784 0.26025 0.26116 0.26915 0.27806 0.28027 0.28398 0.29044 0.29172 0.29369 0.30290 0.30746 0.31136 0.31515 0.31851 0.32246 0.32979 0.33373 0.33981 0.34202 0.34743 0.35554 0.36664 0.37246 0.37987 0.39377 0.39659 0.40351 0.41471 0.42188 0.42859 0.43616 0.44380 0.45316 0.45883 0.46853 0.47761 0.47904 0.50056 0.50390 0.50665 0.51603 0.52046 0.54066 0.55416 0.55560 0.56724 0.58329 0.59686 0.60906 0.61777 0.63420 0.68916 0.74101 0.81400 0.84874 0.85554 0.86228 0.87330 0.88406 0.90260 0.90979 0.91605 0.92025 0.93415 0.94278 0.94520 0.95758 0.96327 0.97080 0.97872 0.99311 0.99934 1.00676 1.01139 1.02705 1.03333 1.04411 1.05417 1.06423 1.08153 1.08256 1.08331 1.09141 1.09622 1.10327 1.10520 1.10700 1.11201 1.11880 1.12294 1.13127 1.13735 1.14228 1.15035 1.15891 1.16240 1.17117 1.18224 1.18887 1.20980 1.21754 1.22432 1.22929 1.26575 1.28816 1.31055 1.32324 1.34458 1.38970 1.45211 1.49200 1.58883 1.69087 5.02499 5.10309 5.13986 5.66724 22.49222 22.52439 22.53162 22.56150 22.57494 22.58257 22.59473 22.61233 22.64416 22.64624 22.65219 22.65504 22.65841 22.66744 22.68090 22.68808 31.56908 41.55442 143.03062 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 Si O N 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 H 1.429473 -0.597930 -0.110182 -0.770660 -0.770798 -0.789022 -0.386961 -0.257678 -0.361237 -0.362740 -0.669257 -0.669222 -0.682566 -0.356958 -0.352364 -0.341306 -0.340661 -0.694572 -0.694646 0.225685 0.228362 0.227240 0.228623 0.241614 0.242291 0.208424 0.215949 0.184778 0.204004 0.182402 0.199359 0.181135 0.200491 0.216520 0.230937 0.216420 0.231368 0.215889 0.217215 0.216865 0.216684 0.225870 0.206134 0.187705 0.204558 0.186202 0.190589 0.191532 0.191107 0.191636 0.211387 0.214301 0.210231 0.211554 0.214682 0.209544 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 Si O N C C C C C C C C C C C C C C C C 1.429473 -0.597930 -0.110182 -0.316614 -0.314935 -0.305117 0.037412 0.131104 0.020524 0.018886 -0.005380 -0.004750 -0.023148 0.036880 0.038396 0.040815 0.042082 -0.058653 -0.058865 0.00000 -5.62178574e-02 -2.44669773e-01 1.96851494e-01 2.31858723e+02 -1.75999590e+00 2.21452208e+02 3.63244957e+00 3.88728629e+00 1.79000140e+02 -5.4089 -0.4899 -0.0014 -0.0011 0.0004 8.4059 13.4575 17.0151 28.7476 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 13.1280 15.1671 28.5140 33.9311 36.8873 45.5565 51.0847 56.6459 67.0798 74.3001 79.8906 97.0956 101.7695 111.1785 115.1532 126.3676 149.3601 149.5786 165.4733 173.3015 187.6919 202.9342 215.4678 222.8641 231.4164 234.2616 240.4930 268.3856 285.0138 293.6178 297.4364 334.6059 370.9341 382.5979 397.3253 441.3678 489.4247 503.8190 568.3398 640.9610 675.9358 686.2222 732.3998 734.5995 738.1364 742.5904 761.6283 790.1752 794.6113 797.7953 843.4453 897.6271 898.9993 927.0842 928.2431 947.1607 971.3131 980.5850 987.6009 990.5597 999.7942 1002.0104 1012.3757 1020.0429 1023.7493 1031.8461 1040.3978 1058.5136 1062.1831 1075.9433 1081.1929 1093.1614 1102.9608 1112.1840 1130.1305 1165.5340 1192.0107 1215.8862 1229.0628 1230.2216 1235.5308 1239.9793 1240.7632 1247.2072 1250.5723 1257.6365 1266.1856 1270.2455 1281.9529 1284.1700 1285.0093 1291.8744 1303.0989 1325.1678 1343.4211 1344.8578 1367.4280 1370.8650 1382.4528 1389.4148 1390.7500 1392.0798 1394.1679 1396.7163 1434.4239 1441.7977 1446.2630 1464.4594 1464.8322 1470.2038 1471.1696 1474.0216 1476.5982 1476.8987 1478.7409 1481.5487 1482.0587 1482.7122 1484.6010 1484.9217 1485.5808 1487.3066 1487.9856 1490.4787 1490.9967 2841.4615 2850.6558 2906.9355 2925.9197 2961.9567 2962.1493 2966.1964 2968.2617 2969.9193 2971.8579 2972.5242 2972.7072 2973.7748 2975.4107 2975.8173 2987.5447 2991.2975 3002.8058 3003.1321 3010.5506 3015.6829 3016.3731 3019.9223 3038.5529 3042.0560 3044.7371 3055.3368 3061.9197 3062.4056 3062.9656 3066.1142 3069.3393 3069.8672 3069.9511 3070.3963 3070.7950 3071.0371 3.5465 3.5420 3.6148 3.4948 3.3134 2.6485 2.5981 2.4790 1.7074 2.0832 1.6155 2.5661 2.1276 2.8528 2.4019 2.0040 1.5739 2.5802 2.1767 2.2264 2.0172 2.8597 1.3473 1.4691 1.1785 1.1554 1.4474 2.8645 3.1529 3.2189 2.6556 2.8957 3.2565 3.1387 3.2203 3.0367 3.0270 3.0275 3.4753 2.3462 2.4858 1.5222 1.1029 1.0895 4.0064 1.3916 1.9012 1.1818 1.1844 1.1719 4.0799 1.7379 1.7430 1.2432 1.2290 1.1370 1.1597 1.2948 1.3863 1.4986 1.5873 3.0763 4.5411 2.9066 3.0589 3.3598 2.3919 2.3600 2.6907 2.4306 2.1910 2.6533 2.0092 2.2844 1.8391 1.4955 2.0477 1.3843 1.2559 1.2716 1.4548 1.3965 1.3653 1.4133 1.4288 1.3814 1.2740 1.3111 1.1241 1.0946 1.1087 1.2018 1.2741 1.3036 1.5020 1.5203 1.4035 1.3894 1.3813 1.2238 1.2319 1.1881 1.1844 1.1824 1.0765 1.0785 1.0770 1.0710 1.0720 1.0704 1.0701 1.0778 1.0450 1.0427 1.0698 1.0634 1.0502 1.0444 1.0445 1.0598 1.0503 1.0413 1.0648 1.0855 1.0885 1.0709 1.0707 1.0701 1.0581 1.0587 1.0587 1.0564 1.0470 1.0422 1.0382 1.0381 1.0377 1.0402 1.0594 1.0593 1.1013 1.0596 1.0954 1.0969 1.0903 1.0894 1.0991 1.0986 1.0992 1.1025 1.1017 1.0925 1.0997 1.0998 1.0999 1.0999 1.1006 1.1006 1.0998 1.0997 1.0994 1.0994 0.0004 0.0005 0.0017 0.0024 0.0027 0.0032 0.0040 0.0047 0.0045 0.0068 0.0061 0.0143 0.0130 0.0208 0.0188 0.0189 0.0207 0.0340 0.0351 0.0394 0.0419 0.0694 0.0369 0.0430 0.0372 0.0374 0.0493 0.1216 0.1509 0.1635 0.1384 0.1910 0.2640 0.2707 0.2995 0.3485 0.4272 0.4528 0.6614 0.5679 0.6692 0.4223 0.3486 0.3464 1.2861 0.4521 0.6498 0.4347 0.4406 0.4395 1.7101 0.8250 0.8300 0.6295 0.6239 0.6010 0.6446 0.7335 0.7967 0.8664 0.9348 1.8198 2.7422 1.7818 1.8888 2.1077 1.5254 1.5580 1.7886 1.6578 1.5091 1.8681 1.4401 1.6648 1.3839 1.1970 1.7142 1.2057 1.1178 1.1339 1.3084 1.2651 1.2383 1.2953 1.3166 1.2873 1.2034 1.2464 1.0884 1.0635 1.0786 1.1818 1.2747 1.3488 1.5971 1.6201 1.5462 1.5384 1.5553 1.3919 1.4039 1.3565 1.3564 1.3590 1.3051 1.3209 1.3273 1.3533 1.3553 1.3632 1.3646 1.3797 1.3424 1.3400 1.3783 1.3752 1.3591 1.3528 1.3564 1.3768 1.3657 1.3571 1.3890 1.4208 1.4257 5.0944 5.1262 5.3278 5.3373 5.4723 5.4733 5.4760 5.4348 5.4163 5.4025 5.4041 5.4028 5.4198 5.5259 5.5271 5.7916 5.5864 5.8195 5.8285 5.8225 5.8370 5.8918 5.9032 5.9794 6.0111 6.0177 6.0086 6.0745 6.0770 6.0799 6.0925 6.1091 6.1113 6.1070 6.1084 6.1084 6.1090 0.0308 0.1671 0.1236 0.0477 0.0419 0.0132 0.0386 0.0920 0.2297 0.2780 0.2016 0.3072 0.4424 0.2675 0.0246 0.4022 2.0215 0.4243 2.8014 3.1474 5.0509 0.8955 0.1171 0.3693 0.4584 0.1022 1.8761 1.2022 0.5006 2.9993 0.7876 2.0824 2.2362 16.8439 3.1548 11.1749 4.2046 4.3944 0.9090 8.7263 1.0241 18.6673 15.3787 3.4692 92.3886 50.7444 125.1088 1.9505 0.9618 1.7681 6.6130 15.4982 7.8345 9.0868 2.7197 2.2172 7.5091 1.1413 10.7207 12.6754 0.4529 13.4742 258.2047 55.0988 36.3090 24.2019 1.1731 28.5351 98.6397 12.1719 15.6325 7.0669 5.7426 0.6491 5.2893 4.9354 16.4192 4.3730 1.1934 0.2687 10.1323 6.8725 3.4741 14.7001 2.9092 12.9911 0.9565 2.7799 3.0520 1.0670 0.1113 10.0744 16.0403 2.7335 0.7637 0.7752 10.4313 4.3030 8.3525 5.3710 8.9456 11.3837 12.1421 5.0502 3.4594 23.2685 27.3898 0.4933 1.2382 0.6498 0.8737 1.7919 10.6212 12.3952 7.9696 2.5633 17.9590 4.7093 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