Gaussian 09 GINC-KIMIK2075 CBGUSER 000117520 EM64L-G09RevD.01 21-Aug-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 308.2664999999998 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,12,23,21,22,14,19,20,16,18,3,4,2,1/E:(13,14)(16,17)(20,21)/CRV:12.3,13.3,14.3,16.3,17.3,19.3,20.1,21.1/rA:55SOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1;s18;s18;s19;s20;s21s22;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;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6381.inp" -scrdir="/scratch/" chk=000117520.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 000117520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 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 19 19 20 20 21 21 22 22 23 2 3 4 18 16 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 48 49 50 19 20 21 51 22 52 23 53 23 54 55 1.634 1.4499 1.4508 1.7651 1.4211 1.5314 1.531 1.0971 1.0972 1.5303 1.0971 1.0973 1.5308 1.0965 1.0965 1.5304 1.0967 1.0966 1.5316 1.097 1.097 1.5295 1.0968 1.0968 1.5323 1.0974 1.0973 1.5271 1.0967 1.0969 1.5303 1.0974 1.0974 1.5221 1.0972 1.0971 1.5207 1.0963 1.0964 1.0955 1.0955 1.0946 1.0944 1.0946 1.3951 1.3948 1.3949 1.0862 1.395 1.0862 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 2 2 2 14 14 46 15 15 15 48 48 49 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 16 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 14 46 47 46 47 47 48 49 50 49 50 50 19 20 20 21 51 51 22 52 52 23 53 53 23 54 54 22 55 55 109.0719 107.8983 104.1 121.4801 105.9544 106.9919 118.8123 113.4295 108.948 109.0064 109.1913 109.2889 106.7608 113.4456 109.0366 108.9079 109.3043 109.1756 106.7535 111.1097 109.6613 109.5314 109.6449 109.5872 107.2236 111.2074 109.4144 109.563 109.7581 109.6215 107.1886 113.4147 109.3708 109.3139 108.9726 108.7834 106.7698 111.3366 109.4792 109.6579 109.6462 109.4732 107.1538 115.7614 108.5711 108.8077 108.5115 108.4685 106.3195 111.3309 109.667 109.4634 109.6289 109.5096 107.1467 115.641 108.3436 108.663 108.8524 108.6331 106.3149 111.664 110.2505 110.2824 109.1936 109.4169 105.8609 113.4933 109.2589 109.2054 109.0834 108.7408 106.8448 108.8562 109.1857 109.3068 110.385 110.3267 108.7595 110.9048 110.3446 110.8577 108.1625 108.2894 108.1844 120.0001 120.0077 119.9922 120.0026 121.2612 118.7345 120.0047 121.311 118.6823 119.9977 120.0161 119.9862 119.9936 120.0219 119.9844 120.0092 119.9957 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 18 2 2 3 3 4 4 1 1 1 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 1 1 20 20 1 1 19 19 18 18 51 51 18 18 52 52 19 19 53 53 20 20 54 54 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 18 18 18 18 18 18 16 16 16 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 16 16 19 20 19 20 19 20 14 46 47 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 2 46 47 2 46 47 2 46 47 48 49 50 48 49 50 48 49 50 21 51 21 51 22 52 22 52 23 53 23 53 23 54 23 54 22 55 22 55 21 55 21 55 67.2524 -66.5592 -179.9975 90.0082 -89.9863 -155.0175 24.988 -24.0771 155.9284 179.9936 -59.4383 59.4235 -178.9814 58.9576 -57.1789 -57.1405 -179.2015 64.662 59.0103 -63.0507 -179.1872 179.5133 -59.1128 58.2985 57.8081 179.1821 -63.4067 -58.6358 62.7382 -179.8506 178.7335 -59.8523 57.391 -59.3546 62.0596 179.303 57.0804 178.4946 -64.262 -178.7618 59.3813 -57.1892 59.8547 -62.0022 -178.5727 -57.5797 -179.4367 63.9929 178.6393 -59.9593 57.3349 57.4261 178.8276 -63.8783 -60.0525 61.3489 178.6431 179.123 -58.5985 56.7152 -58.7982 63.4803 178.794 57.254 179.5325 -65.1538 178.6495 -59.8478 57.4339 57.3455 178.8482 -63.8701 -59.9384 61.5643 178.846 177.6645 -59.8718 55.2389 55.3543 177.818 -67.0712 -59.7481 62.7156 177.8263 -178.2406 -56.6665 59.8789 60.2345 -178.1914 -61.646 -57.052 64.5221 -178.9325 176.5767 -61.4517 55.0841 54.3835 176.3551 -67.1091 -60.9819 60.9897 177.5255 179.3445 59.5178 -60.7155 57.1612 -62.6655 177.1012 -58.2775 -178.1042 61.6625 -60.253 179.9119 60.0798 177.6778 57.8427 -61.9894 61.4991 -58.3361 -178.1682 -179.9713 -0.456 0.0232 179.5385 179.9815 0.5067 -0.013 -179.4878 -0.0195 179.8746 -179.547 0.3471 -0.0008 -179.8697 179.4877 -0.3812 0.0057 179.9435 -179.8885 0.0493 0.0044 -179.9334 179.8734 -0.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 104774 LenC2= 13250 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.52D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00348 0.00350 0.00354 0.00361 0.00363 0.00367 0.00374 0.00397 0.00408 0.00476 0.00490 0.00821 0.01196 0.01671 0.02038 0.02152 0.02156 0.02156 0.02156 0.02158 0.02158 0.02186 0.02603 0.03439 0.03442 0.03443 0.03448 0.03455 0.03462 0.03489 0.03536 0.03544 0.03660 0.03783 0.04793 0.04799 0.04802 0.04803 0.04806 0.04810 0.04820 0.04838 0.04850 0.04868 0.04931 0.05531 0.05541 0.05616 0.05672 0.08147 0.08352 0.08401 0.08438 0.08453 0.08454 0.08456 0.08461 0.08466 0.08472 0.08478 0.09345 0.10806 0.12047 0.12152 0.12232 0.12254 0.12273 0.12281 0.12289 0.12295 0.12300 0.12301 0.12310 0.12313 0.12630 0.13451 0.14187 0.15997 0.15997 0.16000 0.16000 0.16001 0.16011 0.16034 0.16118 0.16184 0.19963 0.21798 0.21903 0.21904 0.21907 0.21907 0.21910 0.21910 0.21913 0.21930 0.21987 0.22001 0.22009 0.22105 0.22334 0.22775 0.24886 0.25017 0.27396 0.29223 0.29280 0.29323 0.29346 0.29369 0.29398 0.29442 0.29515 0.29674 0.30103 0.30354 0.31460 0.33970 0.33972 0.33982 0.33986 0.33990 0.33998 0.34002 0.34007 0.34013 0.34015 0.34021 0.34032 0.34042 0.34043 0.34052 0.34061 0.34067 0.34079 0.34083 0.34092 0.34118 0.34187 0.34261 0.34282 0.34296 0.34525 0.34988 0.35252 0.35255 0.35268 0.35269 0.35684 0.38123 0.42344 0.42379 0.46391 0.46471 0.46488 0.47832 0.51454 0.95782 RFO step: Lambda=-2.73343260D-08. 1 2 3 0.00140380 0.00000112 0.00000000 0.00000030 0.00000001 0.00000001 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 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 3.52964 3.06482 3.06496 3.54618 2.80897 2.92024 2.92003 2.09820 2.09817 2.92009 2.09810 2.09808 2.92036 2.09825 2.09823 2.92022 2.09795 2.09800 2.92032 2.09822 2.09824 2.92027 2.09737 2.09741 2.92050 2.09834 2.09834 2.92583 2.09689 2.09699 2.92117 2.09831 2.09830 2.90045 2.09101 2.09110 2.91799 2.09640 2.09639 2.09328 2.09287 2.09105 2.08949 2.09105 2.65259 2.65256 2.67199 2.06820 2.67206 2.06829 2.67436 2.06868 2.67429 2.06866 2.06980 1.89632 1.89784 1.68367 2.09649 1.92164 1.92236 1.96570 1.97962 1.90667 1.90653 1.90655 1.90681 1.85342 1.97619 1.90695 1.90706 1.90793 1.90763 1.85410 1.97762 1.90752 1.90735 1.90676 1.90685 1.85364 1.97815 1.90688 1.90641 1.90706 1.90723 1.85400 1.97944 1.90659 1.90669 1.90687 1.90674 1.85327 1.97183 1.90803 1.90789 1.90815 1.90858 1.85575 1.97864 1.90723 1.90713 1.90657 1.90661 1.85349 1.96615 1.90694 1.90617 1.91172 1.91207 1.85761 1.97850 1.90803 1.90798 1.90588 1.90595 1.85333 1.94297 1.92036 1.91963 1.90402 1.90396 1.87138 1.97278 1.90500 1.90492 1.91171 1.91173 1.85390 1.84225 1.91397 1.91353 1.93855 1.93975 1.91452 1.93689 1.94711 1.93690 1.88126 1.87761 1.88126 2.05573 2.05569 2.17152 2.04730 2.10632 2.12942 2.04725 2.10602 2.12977 2.09711 2.08752 2.09855 2.09715 2.08750 2.09853 2.10602 2.08860 2.08855 1.16605 -1.14404 -3.13119 1.57639 -1.58800 -2.74163 0.37716 -0.39064 2.72816 -3.11762 -1.02813 1.07489 -3.13705 1.01525 -1.00647 -1.00580 -3.13668 1.12478 1.01466 -1.11623 -3.13795 -3.13890 -1.00813 1.01353 1.01297 -3.13944 -1.11779 -1.00758 1.12320 -3.13834 -3.13759 -1.00654 1.01467 -1.00725 1.12380 -3.13818 1.01534 -3.13680 -1.11559 -3.13884 1.01287 -1.00746 1.01314 -1.11833 -3.13866 -1.00781 -3.13928 1.12357 -3.13484 -1.00586 1.01891 1.01740 -3.13681 -1.11204 -1.00437 1.12461 -3.13381 -3.13998 -1.00897 1.01222 -1.00866 1.12235 -3.13965 1.01185 -3.14032 -1.11914 -3.13603 -1.00711 1.01832 1.01824 -3.13602 -1.11059 -1.00698 1.12194 -3.13582 -3.14036 -1.00975 1.01217 1.01144 -3.14113 -1.11921 -1.00909 1.12152 -3.13974 -3.13151 -1.01850 1.03923 1.02545 3.13847 -1.08699 -1.00602 1.10700 -3.11846 -3.14123 -1.00923 1.00999 1.01014 -3.14104 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0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00007 0.00013 -0.00007 0.00012 -0.00005 -0.00007 0.00012 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00063 -0.00066 -0.00065 0.00001 0.00006 -0.00004 0.00002 -0.00005 0.00000 0.00070 0.00069 0.00071 0.00025 0.00020 0.00021 0.00021 0.00015 0.00017 0.00021 0.00015 0.00017 -0.00003 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00002 0.00004 0.00007 -0.00017 -0.00013 -0.00011 -0.00012 -0.00008 -0.00006 -0.00013 -0.00009 -0.00007 0.00019 0.00016 0.00015 0.00016 0.00014 0.00012 0.00014 0.00011 0.00010 0.00023 0.00018 0.00019 0.00021 0.00015 0.00016 0.00019 0.00014 0.00014 -0.00017 -0.00014 -0.00015 -0.00014 -0.00011 -0.00012 -0.00013 -0.00010 -0.00011 -0.00017 -0.00016 -0.00013 -0.00011 -0.00010 -0.00007 -0.00012 -0.00011 -0.00009 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 0.00019 0.00021 0.00016 0.00018 0.00019 0.00014 0.00017 0.00019 0.00014 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00009 0.00012 0.00008 0.00009 0.00013 0.00008 0.00012 0.00016 0.00011 -0.00022 -0.00021 -0.00020 -0.00021 -0.00019 -0.00018 -0.00021 -0.00019 -0.00018 0.00012 0.00005 0.00007 -0.00001 -0.00012 -0.00005 -0.00006 0.00001 -0.00008 -0.00005 -0.00001 0.00002 0.00008 0.00004 0.00001 -0.00003 0.00011 -0.00005 0.00007 -0.00008 -0.00010 0.00005 -0.00007 0.00009 3.52981 3.06483 3.06495 3.54666 2.80898 2.92026 2.92003 2.09818 2.09816 2.92011 2.09809 2.09806 2.92035 2.09823 2.09821 2.92024 2.09794 2.09798 2.92031 2.09821 2.09823 2.92029 2.09734 2.09739 2.92047 2.09834 2.09833 2.92583 2.09687 2.09698 2.92114 2.09831 2.09830 2.90042 2.09101 2.09110 2.91798 2.09639 2.09638 2.09327 2.09286 2.09104 2.08948 2.09104 2.65252 2.65249 2.67202 2.06819 2.67209 2.06828 2.67436 2.06867 2.67428 2.06865 2.06980 1.89635 1.89797 1.68346 2.09641 1.92169 1.92241 1.96574 1.97965 1.90662 1.90655 1.90653 1.90682 1.85343 1.97622 1.90696 1.90702 1.90795 1.90761 1.85410 1.97759 1.90755 1.90734 1.90679 1.90683 1.85366 1.97815 1.90688 1.90640 1.90709 1.90719 1.85402 1.97944 1.90661 1.90667 1.90688 1.90672 1.85328 1.97184 1.90800 1.90792 1.90813 1.90860 1.85576 1.97867 1.90724 1.90712 1.90658 1.90659 1.85348 1.96615 1.90694 1.90617 1.91173 1.91205 1.85763 1.97852 1.90801 1.90798 1.90586 1.90596 1.85333 1.94299 1.92034 1.91964 1.90404 1.90397 1.87134 1.97278 1.90499 1.90494 1.91171 1.91172 1.85390 1.84226 1.91394 1.91351 1.93855 1.93975 1.91456 1.93691 1.94708 1.93692 1.88126 1.87761 1.88126 2.05567 2.05562 2.17165 2.04723 2.10644 2.12938 2.04719 2.10614 2.12972 2.09711 2.08754 2.09854 2.09714 2.08752 2.09852 2.10604 2.08859 2.08854 1.16543 -1.14469 -3.13184 1.57640 -1.58794 -2.74167 0.37718 -0.39069 2.72816 -3.11692 -1.02744 1.07560 -3.13680 1.01545 -1.00626 -1.00560 -3.13653 1.12495 1.01486 -1.11607 -3.13778 -3.13893 -1.00814 1.01355 1.01299 -3.13939 -1.11771 -1.00756 1.12324 -3.13827 -3.13776 -1.00667 1.01456 -1.00738 1.12371 -3.13824 1.01521 -3.13688 -1.11565 -3.13866 1.01303 -1.00731 1.01331 -1.11820 -3.13854 -1.00767 -3.13917 1.12367 -3.13461 -1.00568 1.01910 1.01760 -3.13665 -1.11188 -1.00418 1.12475 -3.13366 -3.14015 -1.00911 1.01206 -1.00880 1.12224 -3.13977 1.01173 -3.14042 -1.11924 -3.13620 -1.00726 1.01819 1.01813 -3.13612 -1.11067 -1.00711 1.12183 -3.13590 -3.14035 -1.00976 1.01215 1.01142 -3.14117 -1.11926 -1.00909 1.12150 -3.13977 -3.13132 -1.01829 1.03939 1.02563 3.13866 -1.08684 -1.00585 1.10718 -3.11832 -3.14127 -1.00928 1.00995 1.01013 -3.14106 -1.12184 -1.00946 1.12254 -3.14143 -3.13298 1.07704 -1.05970 1.02766 -1.04550 3.10095 -1.01136 -3.08452 1.06193 -1.04308 -3.14127 1.04373 3.11188 1.01369 -1.08450 1.08508 -1.01311 -3.11129 3.12094 -0.00292 0.00375 -3.12012 -3.12073 0.00354 -0.00353 3.12074 0.00117 -3.13996 3.12478 -0.01635 -0.00159 3.13979 -3.12561 0.01577 -0.00611 -3.14095 3.13502 0.00017 0.00633 3.14118 -3.13506 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000006 0.005107 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.013285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 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 19 19 20 20 21 21 22 22 23 2 3 4 18 16 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 48 49 50 19 20 21 51 22 52 23 53 23 54 55 1.8678 1.6218 1.6219 1.8766 1.4864 1.5453 1.5452 1.1103 1.1103 1.5452 1.1103 1.1103 1.5454 1.1103 1.1103 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5453 1.1099 1.1099 1.5455 1.1104 1.1104 1.5483 1.1096 1.1097 1.5458 1.1104 1.1104 1.5349 1.1065 1.1066 1.5441 1.1094 1.1094 1.1077 1.1075 1.1065 1.1057 1.1065 1.4037 1.4037 1.414 1.0944 1.414 1.0945 1.4152 1.0947 1.4152 1.0947 1.0953 -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 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 2 2 2 3 3 4 1 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 2 2 2 14 14 46 15 15 15 48 48 49 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 16 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 14 46 47 46 47 47 48 49 50 49 50 50 19 20 20 21 51 51 22 52 52 23 53 53 23 54 54 22 55 55 108.6513 108.7381 96.4675 120.1198 110.102 110.1433 112.6266 113.4241 109.244 109.2361 109.2375 109.2521 106.1931 113.2274 109.2602 109.2665 109.3164 109.2992 106.232 113.3095 109.293 109.2829 109.2495 109.2544 106.2056 113.3396 109.256 109.2293 109.2666 109.2763 106.2266 113.4137 109.2395 109.2453 109.2556 109.248 106.1847 112.9777 109.3221 109.3143 109.329 109.3537 106.3264 113.368 109.2762 109.2704 109.2384 109.2407 106.197 112.6521 109.2594 109.2157 109.5335 109.5538 106.4333 113.3598 109.3223 109.3189 109.1987 109.2027 106.188 111.3242 110.0282 109.9868 109.0926 109.0887 107.2223 113.032 109.1484 109.1438 109.5331 109.5338 106.2207 105.5531 109.6626 109.637 111.0709 111.1396 109.6937 110.9758 111.5612 110.9762 107.7884 107.5789 107.7882 117.7846 117.7823 124.419 117.3016 120.6832 122.0071 117.2989 120.6663 122.027 120.1556 119.6062 120.2382 120.1577 119.6051 120.2371 120.6659 119.6678 119.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 18 2 2 3 3 4 4 1 1 1 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 1 1 20 20 1 1 19 19 18 18 51 51 18 18 52 52 19 19 53 53 20 20 54 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 18 18 18 18 18 18 16 16 16 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 16 16 19 20 19 20 19 20 14 46 47 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 2 46 47 2 46 47 2 46 47 48 49 50 48 49 50 48 49 50 21 51 21 51 22 52 22 52 23 53 23 53 23 54 23 54 22 55 22 55 21 55 21 66.8098 -65.5486 -179.4038 90.3206 -90.9857 -157.084 21.6098 -22.3818 156.312 -178.6264 -58.9075 61.5867 -179.7398 58.1696 -57.6667 -57.6282 -179.7187 64.445 58.1356 -63.955 -179.7913 -179.8457 -57.7613 58.0709 58.039 -179.8766 -64.0444 -57.7301 64.3544 -179.8135 -179.7705 -57.6704 58.1364 -57.7113 64.3888 -179.8045 58.1747 -179.7252 -63.9184 -179.8425 58.033 -57.7234 58.0489 -64.0757 -179.8321 -57.7432 -179.8677 64.3759 -179.6132 -57.6316 58.3792 58.2926 -179.7258 -63.715 -57.5462 64.4354 -179.5538 -179.9075 -57.8096 57.9958 -57.792 64.306 -179.8886 57.9749 -179.9271 -64.1217 -179.6814 -57.7031 58.3454 58.3408 -179.6808 -63.6323 -57.6959 64.2825 -179.669 -179.9296 -57.8547 57.9929 57.9515 -179.9736 -64.1261 -57.8164 64.2585 -179.894 -179.4225 -58.3556 59.5436 58.7542 179.821 -62.2798 -57.6407 63.4262 -178.6746 -179.9794 -57.8245 57.8682 57.8769 -179.9682 -64.2755 -57.8371 64.3178 -179.9895 -179.5117 61.7029 -60.7205 58.8755 -59.9099 177.6667 -57.9535 -176.7389 60.8377 -59.7514 -179.9694 59.8124 178.3094 58.0914 -62.1268 62.1824 -58.0357 -178.2538 178.8099 -0.1702 0.2108 -178.7692 -178.7979 0.2056 -0.1988 178.8047 0.0717 -179.9035 179.0373 -0.9379 -0.0958 179.8944 -179.0848 0.9054 -0.356 -179.9605 179.6191 0.0147 0.3685 179.973 -179.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2664999999998 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-0.00070 0.00013 -0.00019 0.03708 0.00439 -0.00403 -0.02940 -0.01390 -0.03759 0.00068 -0.07339 -0.16198 -0.04812 -0.03114 0.00089 -0.02763 0.00622 0.00021 -0.00112 -0.00053 0.00370 0.00231 0.00027 0.00040 0.00110 -0.00063 0.02175 0.01037 -0.00033 -0.00028 0.00030 0.00001 0.00763 0.00133 -0.00359 0.00033 -0.00312 -0.00009 0.04875 -0.16153 0.11592 -0.00102 0.05517 -0.03007 -0.00310 0.10042 -0.26827 0.20147 -0.04503 -0.25273 -0.06850 0.71471 -0.83831 0.01045 0.03311 -0.07303 -0.00168 -0.01151 -0.13317 0.01059 -0.03817 -0.00499 0.07968 0.12718 0.06873 -0.01099 -0.00426 0.07519 -0.08439 -0.10296 0.00417 -0.01943 0.01889 -0.07271 0.05146 -0.36329 -0.04031 -0.03249 0.07219 -0.45599 0.15411 -0.15803 -0.42321 0.06417 -0.01859 0.06417 1.00133 -0.20967 -0.35616 0.22194 -0.06787 -0.19757 0.09217 -0.11012 0.03041 0.00393 -0.02943 0.01598 0.01271 0.00248 0.00970 0.00397 -0.01185 -0.21031 -0.23937 0.01370 0.38950 0.07466 -1.24018 1.82270 0.15274 -0.40966 0.58209 1.88398 -0.20100 -0.02357 0.70899 0.43236 -0.19689 0.08265 0.68500 -0.01744 -0.10773 0.01458 0.27304 -0.23236 0.03757 -0.00487 -0.04844 0.28330 -0.00920 0.02229 0.07811 0.06952 0.16686 -0.02582 -0.08292 -0.25393 -0.11119 0.04889 0.02675 -0.01581 -0.04813 2.70120 -0.00102 -0.40318 0.63247 0.11530 2.71805 0.15776 0.41237 -0.00345 0.02157 0.18152 0.00770 0.02726 -0.52221 -0.15336 0.01627 -0.33694 0.07382 0.43517 0.17271 -0.01678 0.16371 0.16314 0.11433 -0.78440 0.02302 0.03162 0.40096 0.02761 0.80452 -0.44204 -0.11334 0.56378 0.17070 0.53780 0.30421 -0.18488 0.07562 -0.58710 0.01773 0.09987 0.19110 -0.00054 -0.04668 -0.07610 1.93313 -1.75406 -1.05725 -0.54601 0.30882 0.40774 0.02846 0.02852 -0.04808 0.12849 -0.05823 0.01499 0.00708 0.02520 0.00484 0.04311 -0.07242 3.00725 1.10356 -0.00813 -0.19134 0.15929 0.00435 0.22655 -2.37609 -0.07705 -0.04851 0.05544 -0.18869 -0.13482 0.04802 -0.02821 0.06752 -0.13165 -0.07928 0.01656 0.07617 -0.13188 -0.00102 -0.01729 -0.00616 -0.00266 0.00156 0.01991 -0.00186 -0.00016 -0.00252 0.00213 -0.00064 -0.00057 0.00006 -0.00031 -0.03346 0.01399 0.00015 0.01372 -0.02482 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 0.5743 -4.0138 0.2443 4.0621 -139.1761 -156.4244 -146.7080 31.9406 -1.2687 1.0182 8.2601 -8.9882 0.7282 31.9406 -1.2687 1.0182 -319.6903 -49.5002 4.1717 -7.0212 -263.1696 16.2378 -31.2175 -28.9343 -0.8216 -2.3041 -39610.0796 -1257.6537 -566.4121 1896.2985 -36.6833 350.9733 5.7099 -13.9973 7.7729 -7072.8882 -6666.4805 -311.3233 41.5429 11.7145 196.6311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2664999999998 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,12,23,21,22,14,19,20,16,18,3,4,2,1/E:(13,14)(16,17)(20,21)/CRV:12.3,13.3,14.3,16.3,17.3,19.3,20.1,21.1/rA:55SOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1;s18;s18;s19;s20;s21s22;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;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8134038 0.0321935 0.0316522 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= 259 259 262 263 264 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 21321 NPrTT= 104774 LenC2= 13086 LenP2D= 39289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.09D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 252 254 255 257 257 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1364.47091714767 -1364.54824591686 -0.077328769195 -1365.09863264695 -0.550386730085 -1363.68340173593 1.415230911018 -1365.18992568561 -1.506523949685 -1365.33303017121 -0.143104485600 -1365.33734245250 -0.004312281286 -1365.33764871280 -0.000306260305 -1365.33786908183 -0.000220369029 -1365.33788110396 -0.000012022129 -1365.33809490013 -0.000213796168 -1365.33809565890 -0.000000758769 -1365.33809583341 -0.000000174508 -1365.33809678332 -0.000000949913 -1365.33809682778 -0.000000044460 -1365.33809683314 -0.000000005362 -1365.33809683333 -0.000000000185 -1365.33809683326 0.000000000063 -1365.33809683 18 1.361687072232e+03 -6.958134275172e+03 2.350522269602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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. 2.25952610e-01 -1.57916779e+00 9.61175120e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028224948 -0.094356440 0.006171765 0.040883383 -0.071637692 0.004114470 -0.008292595 0.082656075 -0.160491783 -0.015362257 0.100045910 0.147978684 -0.003368636 -0.004418344 0.000713987 0.003908984 0.004087421 -0.000885374 0.001082457 0.007164903 -0.000673112 0.001864509 -0.009043862 0.001234239 0.006620187 -0.002435964 -0.000541062 0.000337218 0.009867881 -0.000147704 0.002883826 -0.005814837 0.001534655 -0.003266667 -0.005218848 -0.000258297 -0.003419697 0.005930727 -0.000399086 -0.007442045 -0.002648830 -0.000261233 -0.006231449 -0.003563228 -0.000147761 0.026202965 0.016978287 0.000148976 0.002466815 0.000872910 0.000234159 -0.018532417 -0.036768479 0.002852020 0.006395111 0.004543366 0.014238446 0.007036728 0.002783661 -0.014704183 -0.004534439 -0.002203132 0.007118787 -0.004092367 -0.003032346 -0.006785758 -0.007901114 -0.008641951 0.000190471 0.000934734 0.004905063 -0.006496144 0.001156950 0.005961915 0.005469250 -0.000956686 -0.004856892 0.006531230 -0.000975407 -0.006028474 -0.005486674 -0.000317078 -0.005119624 0.006459279 -0.000580258 -0.006100063 -0.005516893 0.000133971 0.005898628 0.005468529 0.000369487 0.004862494 -0.006344341 0.000026579 0.006191382 0.005610110 -0.000620325 0.005490417 -0.006521136 -0.000537258 -0.005362924 -0.005478082 -0.000167422 -0.004826850 0.006102077 -0.000534109 -0.005736068 0.006864783 -0.001179020 -0.006557309 -0.005734046 0.001150810 0.005446006 0.005496792 0.001138620 0.005020214 -0.006045514 0.001164930 0.005316153 -0.007048975 0.001120021 0.006859656 0.005483635 -0.000371600 -0.003113881 -0.005889231 -0.000864430 -0.002389474 0.006229357 -0.000898141 -0.005070790 0.006753657 -0.001813296 -0.007067758 -0.004752214 0.001963280 0.005364257 -0.007186334 0.001298670 0.006163256 0.006472244 0.001236402 0.003982890 -0.006234257 0.006920497 -0.003101199 0.000152757 0.002107763 0.005918176 0.004401781 0.003589175 0.005424512 0.003444634 0.003794354 0.005073706 -0.003692994 -0.001654962 -0.001154011 0.005494103 -0.001312666 -0.001773240 -0.005399550 -0.004337138 -0.004767356 0.000156859 0.160491783 0.023027253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1365.42040002443 -1365.42040897119 -0.000008946753 -1365.42040333096 0.000005640226 -1365.42040922807 -0.000005897109 -1365.42040949477 -0.000000266696 -1365.42040949763 -0.000000002866 -1365.42040949833 -0.000000000694 -1365.42040949841 -0.000000000080 -1365.42040949845 -0.000000000044 -1365.42040950 9 1.359223222229e+03 -6.849879873758e+03 2.298431875112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307922 -18.797967 -18.777288 -18.777259 -9.971606 -9.949009 -9.944794 -9.944743 -9.939284 -9.939175 -9.938787 -9.900312 -9.896700 -9.890509 -9.887219 -9.885374 -9.884747 -9.884029 -9.883271 -9.882710 -9.882354 -9.882050 -9.876609 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0.999930 1.001097 1.006613 1.012773 1.026164 1.027733 1.049913 1.072570 1.085951 1.086939 1.102617 1.109311 1.111041 1.114789 1.117929 1.139870 1.145890 1.151126 1.163939 1.173210 1.177742 1.180908 1.182913 1.187483 1.203326 1.204766 1.225312 1.237323 1.282836 1.291479 1.342260 1.356258 1.397761 1.420894 1.447557 1.460977 1.501734 1.569921 1.681933 5.047733 5.105062 5.161644 7.335183 22.252872 22.474330 22.496425 22.515589 22.523381 22.550948 22.575073 22.596958 22.603989 22.618388 22.637447 22.637686 22.653547 22.666946 22.678621 22.689088 22.694325 22.696190 22.740148 41.414121 41.415501 41.491520 191.573841 121.098225 29.118369 29.118626 29.118629 15.953330 15.958857 15.954154 15.955537 15.956469 15.955655 15.956279 15.957360 15.958283 15.958118 15.958096 15.958108 15.958936 15.958130 15.958135 15.958189 15.958189 15.958131 15.957731 18.407396 17.469975 17.475744 17.476465 2.570670 2.674162 2.867833 1.544185 1.431959 1.650835 1.420956 1.629444 1.373272 1.416682 1.562156 1.969031 1.680507 1.544466 1.492980 1.566245 1.845308 1.444570 1.286673 1.187985 1.247464 1.252465 1.348782 1.835125 1.966086 1.438745 0.972971 0.841206 1.351623 0.965166 1.253622 1.907543 1.272428 1.247699 1.074398 0.991914 1.202954 1.139027 1.175812 1.025353 1.387092 1.450649 1.373167 1.517362 1.078053 1.490059 1.311045 1.105251 1.214247 1.105071 1.277496 1.439950 1.069247 1.187306 1.046262 1.168332 1.029589 1.005371 1.372234 2.173179 1.488528 1.864879 1.897100 2.258968 1.783279 2.376481 3.261981 2.110235 1.409776 2.675132 2.809235 2.958460 1.731215 1.791921 0.933815 0.946443 1.068212 0.965310 1.305950 1.064118 1.096419 1.093683 1.173610 1.067042 1.223412 1.123413 1.212682 1.357562 1.391862 0.925098 1.242473 1.108295 1.270716 1.421162 0.874195 1.295065 1.074489 1.297354 1.003178 1.137612 1.049201 1.293277 1.069036 1.322001 1.051727 0.962625 1.155005 1.182670 1.108274 1.365750 1.348771 1.430137 1.203384 1.598846 1.391897 1.589285 1.368311 1.599102 1.372914 1.352788 1.361854 1.310049 1.460227 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2.859479 2.666501 2.707382 2.668802 2.761169 2.929583 2.831074 4.809750 3.086281 3.227187 4.045311 2.960650 2.862498 4.979878 13.842876 13.876398 13.811572 29.743113 57.407468 57.414785 57.407611 57.414805 57.405957 57.414901 57.414068 57.411209 57.394675 57.406357 57.394707 57.399562 57.391287 57.383399 57.377967 57.375138 57.374017 57.371158 57.382521 105.855645 105.854237 105.847098 495.346630 1.359223222229D+03 PT5124.800S 2017-08-21T12:34:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74093 1.22754 0.97507 1.00602 1.17570 0.32657 1.79774 1.79984 1.80092 0.20905 0.20818 0.20696 0.71769 0.74712 0.76436 0.50680 0.45146 0.21856 1.13233 0.85933 0.93303 0.95342 0.95572 1.15550 1.34548 0.18851 0.43625 0.49271 1.13253 0.85905 0.95829 1.01533 1.21643 1.19663 0.99647 0.44551 0.42420 0.29421 1.13253 0.85905 0.95828 1.01536 1.21658 1.16883 1.02359 0.44637 0.40406 0.31581 1.17427 0.81419 0.72486 0.60369 0.86766 0.88422 0.92098 0.04889 0.14286 0.21602 1.17426 0.81418 0.72480 0.60381 0.86867 0.88405 0.92064 0.05023 0.14285 0.21718 1.17427 0.81419 0.72531 0.60290 0.86721 0.88461 0.92190 0.05037 0.13870 0.22021 1.17426 0.81419 0.72486 0.60462 0.86723 0.88498 0.92214 0.04960 0.13925 0.22104 1.17427 0.81419 0.72522 0.60263 0.86632 0.88485 0.92170 0.04738 0.14239 0.21035 1.17426 0.81420 0.72544 0.60406 0.86689 0.88308 0.92413 0.04598 0.13456 0.21726 1.17427 0.81419 0.72511 0.60233 0.86655 0.88542 0.92085 0.04315 0.14835 0.20349 1.17425 0.81422 0.72451 0.60680 0.86162 0.88908 0.92722 0.05598 0.13867 0.20379 1.17427 0.81421 0.72625 0.59637 0.86583 0.88520 0.92053 0.03812 0.14305 0.19372 1.17424 0.81419 0.72620 0.60250 0.85654 0.88702 0.93988 0.04522 0.12442 0.21822 1.17426 0.81426 0.72631 0.58781 0.86221 0.88929 0.92308 0.04281 0.14614 0.20179 1.17434 0.81414 0.74681 0.60250 0.73739 0.89076 0.99073 -0.00524 0.11367 0.19537 1.17422 0.81433 0.72690 0.66928 0.88839 0.91163 0.92261 0.15808 0.20229 0.23046 1.17425 0.81391 0.75164 0.52721 0.84390 0.85821 0.95902 0.07164 0.07222 0.00804 1.17437 0.81403 0.75719 0.52752 0.83442 0.84463 0.94719 0.11425 0.08818 0.13669 1.17437 0.81403 0.75733 0.52637 0.83639 0.83914 0.95055 0.12241 0.06644 0.14649 1.17438 0.81413 0.75812 0.50392 0.83694 0.84316 0.94629 0.12375 0.09998 0.10056 1.17438 0.81413 0.75810 0.50422 0.83578 0.84563 0.94486 0.11599 0.11633 0.09220 1.17441 0.81412 0.76142 0.51480 0.83968 0.85326 0.92276 0.19144 0.18694 -0.03730 0.51948 0.28064 0.51949 0.27946 0.51959 0.27845 0.51952 0.28089 0.51934 0.27865 0.51927 0.28037 0.51930 0.27691 0.51929 0.27705 0.51922 0.28245 0.51924 0.28462 0.51908 0.27663 0.51913 0.27593 0.51917 0.28941 0.51927 0.28779 0.51860 0.27581 0.51854 0.27931 0.51883 0.29335 0.51893 0.29113 0.51618 0.26485 0.51630 0.26355 0.51944 0.28103 0.51943 0.28288 0.51896 0.25119 0.51874 0.24996 0.51551 0.27277 0.51589 0.26667 0.51557 0.27287 0.51286 0.20669 0.51280 0.20658 0.51825 0.23642 0.51824 0.23642 0.51897 0.23678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.119507 -0.452273 -0.538654 -0.540457 -0.397623 -0.400691 -0.399668 -0.402180 -0.389297 -0.389864 -0.383697 -0.396141 -0.357557 -0.388440 -0.367950 -0.260472 -0.698201 -0.080044 -0.238497 -0.233517 -0.201214 -0.201602 -0.221536 0.199882 0.201056 0.201965 0.199588 0.202018 0.200364 0.203794 0.203654 0.198323 0.196142 0.204290 0.204944 0.191416 0.192939 0.205583 0.202155 0.187812 0.189940 0.218966 0.220147 0.199533 0.197693 0.229856 0.231304 0.211728 0.217433 0.211558 0.280446 0.280619 0.245326 0.245337 0.244257 0.00000 -9.94901 -9.94479 -9.94474 -9.93928 -9.93917 -9.93879 -9.90031 -9.89670 -9.89051 -9.88722 -9.88537 -9.88475 -9.88403 -9.88327 -9.88271 -9.88235 -9.88205 -9.87661 -7.89881 -5.91849 -5.91723 -5.91600 -0.99261 -0.91231 -0.89106 -0.81556 -0.73569 -0.72856 -0.72310 -0.71105 -0.70893 -0.68854 -0.66448 -0.64451 -0.62424 -0.59355 -0.58166 -0.56327 -0.55281 -0.53379 -0.52110 -0.51239 -0.50654 -0.50460 -0.50105 -0.46377 -0.44500 -0.44223 -0.43776 -0.42554 -0.42113 -0.41471 -0.40988 -0.40249 -0.39567 -0.38353 -0.37899 -0.37635 -0.36677 -0.36397 -0.35732 -0.35351 -0.35079 -0.34407 -0.33772 -0.33135 -0.33017 -0.32318 -0.31553 -0.30897 -0.30011 -0.29229 -0.28813 -0.28522 -0.28133 -0.27867 -0.27444 -0.27347 -0.27004 -0.26831 -0.26586 -0.26205 -0.26128 -0.25556 -0.25330 -0.25087 -0.24712 -0.23294 -0.11446 -0.08548 -0.06909 -0.03426 -0.00037 0.01530 0.06548 0.07129 0.08356 0.08658 0.08937 0.09268 0.09446 0.09586 0.10540 0.10904 0.11081 0.12156 0.12175 0.12595 0.13511 0.13703 0.13966 0.14655 0.14716 0.14972 0.15216 0.15651 0.15794 0.16476 0.16812 0.18084 0.18100 0.18366 0.18396 0.19066 0.19129 0.19258 0.19452 0.19617 0.19674 0.20087 0.20205 0.20889 0.21489 0.21832 0.22076 0.23244 0.23646 0.23777 0.23862 0.24813 0.24838 0.24886 0.25362 0.25496 0.27203 0.27342 0.28163 0.28904 0.29151 0.30244 0.30265 0.30549 0.30802 0.31025 0.31116 0.31206 0.31460 0.31964 0.32669 0.33011 0.33145 0.33569 0.33939 0.34962 0.35904 0.36250 0.36489 0.37005 0.37100 0.38180 0.38334 0.38587 0.38857 0.38959 0.40233 0.41198 0.41845 0.41916 0.43636 0.44388 0.44555 0.45619 0.46350 0.46443 0.46890 0.47917 0.48985 0.49926 0.50220 0.50920 0.51055 0.51904 0.53841 0.54999 0.55637 0.56399 0.56590 0.57225 0.58479 0.59176 0.60848 0.62199 0.63162 0.63285 0.67620 0.68832 0.68891 0.71506 0.74572 0.76314 0.76676 0.79220 0.79720 0.81627 0.83751 0.84347 0.85502 0.85718 0.88519 0.88812 0.91346 0.91716 0.93651 0.94523 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74109 1.22730 0.97848 1.00435 1.16210 0.55153 1.79668 1.79668 1.79627 0.21032 0.20904 0.20780 0.67947 0.69529 0.70528 0.56007 0.44232 0.25461 1.13272 0.85901 0.96709 0.96455 0.91391 1.04652 1.33974 0.25967 0.41318 0.50948 1.13288 0.85887 0.98259 1.01529 1.19780 1.17349 0.88522 0.48765 0.45870 0.32003 1.13288 0.85887 0.98256 1.01549 1.19734 1.12009 0.93895 0.48739 0.43091 0.34824 1.17431 0.81421 0.72344 0.61916 0.85897 0.87766 0.91444 0.04988 0.14239 0.21049 1.17431 0.81421 0.72350 0.61936 0.85929 0.87729 0.91461 0.05100 0.14165 0.21113 1.17431 0.81421 0.72351 0.61890 0.85958 0.87729 0.91407 0.05050 0.14273 0.21025 1.17431 0.81421 0.72340 0.62025 0.85776 0.87824 0.91542 0.04874 0.14227 0.20862 1.17431 0.81421 0.72357 0.61856 0.85920 0.87742 0.91417 0.04983 0.14251 0.20783 1.17431 0.81422 0.72399 0.61934 0.85721 0.87718 0.91718 0.04770 0.13717 0.21045 1.17431 0.81422 0.72386 0.61778 0.85982 0.87721 0.91386 0.04669 0.14365 0.20163 1.17431 0.81424 0.72344 0.62348 0.84936 0.88175 0.92050 0.05726 0.14184 0.19206 1.17432 0.81423 0.72488 0.61177 0.85872 0.87662 0.91371 0.04161 0.13760 0.19983 1.17429 0.81421 0.72607 0.61876 0.84366 0.88105 0.93646 0.04868 0.12147 0.21809 1.17431 0.81428 0.72449 0.60697 0.85289 0.87940 0.91623 0.04503 0.14502 0.19808 1.17444 0.81414 0.74619 0.62668 0.72931 0.87325 0.97459 0.00495 0.10798 0.21632 1.17427 0.81436 0.72499 0.68411 0.87984 0.90283 0.91571 0.16173 0.20515 0.23370 1.17446 0.81391 0.75467 0.56707 0.81369 0.80314 0.95459 0.12836 0.05813 -0.05229 1.17440 0.81408 0.75743 0.54298 0.82117 0.85438 0.93536 0.12937 0.10235 0.11561 1.17440 0.81408 0.75741 0.54340 0.82121 0.84611 0.94358 0.12946 0.07781 0.14072 1.17443 0.81416 0.75884 0.51937 0.81878 0.84076 0.94131 0.13719 0.08953 0.10473 1.17443 0.81416 0.75884 0.51940 0.81877 0.84400 0.93806 0.13703 0.11040 0.08390 1.17445 0.81417 0.76043 0.52661 0.82713 0.85844 0.90924 0.19607 0.18229 -0.03489 0.51385 0.29221 0.51387 0.29214 0.51385 0.29187 0.51386 0.29184 0.51386 0.29302 0.51387 0.29300 0.51374 0.29141 0.51372 0.29154 0.51378 0.29416 0.51377 0.29419 0.51366 0.28996 0.51365 0.29009 0.51366 0.29702 0.51366 0.29701 0.51332 0.28983 0.51327 0.29028 0.51353 0.29876 0.51354 0.29875 0.51197 0.27120 0.51191 0.27122 0.51418 0.29116 0.51418 0.29114 0.51293 0.26270 0.51312 0.26234 0.51095 0.27933 0.51143 0.27370 0.51096 0.27933 0.50679 0.20788 0.50670 0.20754 0.51366 0.24227 0.51366 0.24224 0.51420 0.24621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981327 -0.405875 -0.512514 -0.512719 -0.384951 -0.386346 -0.385342 -0.383227 -0.381617 -0.378734 -0.373027 -0.378234 -0.353293 -0.382734 -0.356686 -0.267847 -0.696671 -0.015726 -0.247139 -0.248159 -0.199103 -0.198995 -0.213942 0.193932 0.193998 0.194282 0.194307 0.193118 0.193138 0.194855 0.194736 0.192058 0.192034 0.196384 0.196265 0.189313 0.189327 0.196856 0.196447 0.187702 0.187714 0.216824 0.216870 0.194655 0.194673 0.224374 0.224545 0.209714 0.214876 0.209709 0.285335 0.285754 0.244072 0.244099 0.239586 0.00000 -1.96519002e-02 -1.75261366e+00 1.33683075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0500 -4.4547 0.3398 4.4679 -131.8999 -158.0084 -147.0350 35.3888 -2.5768 0.6089 13.7479 -12.3606 -1.3872 35.3888 -2.5768 0.6089 -366.8501 -68.7269 5.1635 4.5023 -288.7813 19.4029 -29.9770 -33.6156 -0.8923 -2.8146 -40488.8342 -1403.0887 -600.0544 2227.4330 -119.9546 487.3564 17.7662 -4.8693 24.6168 -7322.5023 -6874.3760 -340.7953 18.6651 15.0391 235.4040 0 -1365.4204095 5.783E-9 1.371E-5 10.2212127,-9.1898263,-1.0313863,26.3107192,-1.9158221,0.4526743 C01 [X(C19H32O3S1)] -0.0196519 -1.7526137 0.1336831 @ 0.000049453 0.000047067 0.000001926 0.000006968 -0.000001679 0.000021925 -0.000000017 0.000009462 -0.000019149 -0.000005636 0.000003051 0.000008204 0.000007492 0.000008374 -0.000000213 -0.000004862 -0.000006388 0.000001196 0.000001492 -0.000014640 -0.000000638 0.000004087 0.000014738 -0.000002194 0.000001786 0.000006758 0.000000332 -0.000004518 -0.000018000 0.000002409 0.000002380 0.000008989 -0.000002358 -0.000003202 0.000010988 -0.000001219 0.000003533 -0.000011799 0.000002574 -0.000008231 0.000013682 -0.000003930 -0.000009714 0.000002348 -0.000001873 0.000004271 -0.000001857 -0.000014353 0.000001167 0.000008332 -0.000000401 -0.000081064 -0.000099562 0.000002573 0.000029779 0.000036800 -0.000016686 0.000030093 0.000038642 0.000013330 -0.000004062 -0.000013460 0.000004388 -0.000002967 -0.000014282 -0.000003067 -0.000006574 0.000006518 0.000001057 -0.000002078 -0.000004564 0.000001925 0.000001159 -0.000001015 -0.000001359 0.000000457 0.000002817 -0.000003336 0.000001564 0.000003876 0.000002853 0.000000571 0.000004441 -0.000004097 0.000001628 0.000005993 0.000004260 0.000000892 -0.000004297 -0.000003008 -0.000003563 -0.000005170 0.000003859 -0.000000117 0.000000240 -0.000001254 -0.000001965 -0.000002906 0.000001784 0.000002071 0.000005572 0.000004345 0.000000504 0.000004674 -0.000003959 -0.000000205 0.000000537 0.000000218 0.000001024 0.000000989 0.000002402 0.000000206 -0.000004605 -0.000003601 -0.000002788 -0.000003397 0.000002222 -0.000001463 0.000000171 0.000000496 0.000000548 0.000003747 -0.000000292 0.000003033 -0.000003792 0.000001688 0.000000075 -0.000005148 -0.000000443 0.000000673 0.000002362 -0.000003381 0.000001766 0.000002375 0.000001155 -0.000003701 -0.000002386 0.000000871 0.000000887 -0.000007814 -0.000000405 0.000001663 -0.000001680 0.000002292 -0.000002134 0.000001576 0.000000831 0.000000085 0.000001307 -0.000002738 -0.000007734 -0.000009693 0.000004169 -0.000007956 -0.000011554 -0.000002919 0.000000171 -0.000001568 -0.000001534 0.000000090 -0.000001839 0.000002483 0.000002984 -0.000003331 0.000000641 308.2664999999998 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,12,23,21,22,14,19,20,16,18,3,4,2,1/E:(13,14)(16,17)(20,21)/CRV:12.3,13.3,14.3,16.3,17.3,19.3,20.1,21.1/rA:55SOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1;s18;s18;s19;s20;s21s22;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;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000117520 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H32O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2664999999998 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,12,23,21,22,14,19,20,16,18,3,4,2,1/E:(13,14)(16,17)(20,21)/CRV:12.3,13.3,14.3,16.3,17.3,19.3,20.1,21.1/rA:55SOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1;s18;s18;s19;s20;s21s22;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;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7196.inp" -scrdir="/scratch/" chk=000117520-Freq.chk nprocshared=4 mem=3GB #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 000117520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000025 0.072526 0.022528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.8043807319 302 692 302 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 55 55 55 1.00e+00 60 F C19H32O3S 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 0 308.2664999999998 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,12,23,21,22,14,19,20,16,18,3,4,2,1/E:(13,14)(16,17)(20,21)/CRV:12.3,13.3,14.3,16.3,17.3,19.3,20.1,21.1/rA:55SOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1;s18;s18;s19;s20;s21s22;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;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8134039 0.0321935 0.0316522 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= 21321 NPrTT= 104774 LenC2= 13086 LenP2D= 39289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.09D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 252 253 253 256 256 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1364.53634469430 -1364.04949785289 0.486846841412 -1364.82952344574 -0.780025592855 -1363.17905737068 1.650466075061 -1365.30098531811 -2.121927947429 -1365.39441855917 -0.093433241064 -1365.41693818790 -0.022519628728 -1365.41840802296 -0.001469835059 -1365.41960538686 -0.001197363904 -1365.41991291353 -0.000307526664 -1365.41993478917 -0.000021875638 -1365.42039313544 -0.000458346271 -1365.42039052927 0.000002606169 -1365.42039378948 -0.000003260207 -1365.42039449395 -0.000000704476 -1365.42039495692 -0.000000462964 -1365.42039496863 -0.000000011717 -1365.42039496939 -0.000000000755 -1365.42039496951 -0.000000000121 -1365.42039496957 -0.000000000057 -1365.42039497 20 1.359223384766e+03 -6.849880273012e+03 2.298432112545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 402653184 MDV= 402464927 LenX= 402464927 LenY= 402373282 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652328 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= 510000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.90D+02 8.34D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.95D+02 5.50D+00. 165 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 8.13D-01 1.53D-01. 163 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.77D-04 2.23D-03. 80 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 6.65D-08 3.53D-05. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 7.27D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.11D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 747 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.987 -32.126 213.022 0.334 0.451 209.269 411.165 -39.209 406.660 0.881 1.245 474.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5244.100S 2017-08-21T12:56:50.000+02:00 -88.30792 -18.79796 -18.77728 -18.77726 -9.97160 -9.94901 -9.94479 -9.94474 -9.93928 -9.93917 -9.93878 -9.90031 -9.89670 -9.89051 -9.88722 -9.88537 -9.88475 -9.88403 -9.88327 -9.88271 -9.88235 -9.88205 -9.87661 -7.89880 -5.91848 -5.91722 -5.91600 -0.99261 -0.91231 -0.89106 -0.81556 -0.73569 -0.72856 -0.72310 -0.71105 -0.70893 -0.68854 -0.66448 -0.64451 -0.62424 -0.59355 -0.58166 -0.56327 -0.55281 -0.53379 -0.52110 -0.51239 -0.50654 -0.50460 -0.50105 -0.46377 -0.44500 -0.44222 -0.43776 -0.42554 -0.42113 -0.41470 -0.40988 -0.40249 -0.39566 -0.38353 -0.37899 -0.37635 -0.36677 -0.36397 -0.35732 -0.35351 -0.35079 -0.34407 -0.33772 -0.33134 -0.33017 -0.32318 -0.31553 -0.30897 -0.30011 -0.29229 -0.28813 -0.28522 -0.28133 -0.27867 -0.27444 -0.27347 -0.27004 -0.26831 -0.26586 -0.26205 -0.26128 -0.25556 -0.25330 -0.25087 -0.24711 -0.23294 -0.11446 -0.08547 -0.06909 -0.03426 -0.00037 0.01531 0.06548 0.07129 0.08356 0.08659 0.08937 0.09268 0.09446 0.09586 0.10540 0.10904 0.11082 0.12156 0.12175 0.12595 0.13511 0.13703 0.13966 0.14655 0.14715 0.14972 0.15216 0.15651 0.15794 0.16476 0.16812 0.18085 0.18100 0.18366 0.18396 0.19066 0.19129 0.19258 0.19453 0.19617 0.19675 0.20088 0.20205 0.20889 0.21489 0.21832 0.22076 0.23244 0.23647 0.23777 0.23862 0.24814 0.24838 0.24886 0.25362 0.25497 0.27203 0.27342 0.28163 0.28905 0.29151 0.30244 0.30265 0.30550 0.30803 0.31025 0.31116 0.31205 0.31461 0.31964 0.32670 0.33013 0.33145 0.33569 0.33939 0.34963 0.35905 0.36250 0.36489 0.37005 0.37100 0.38180 0.38333 0.38588 0.38857 0.38959 0.40236 0.41198 0.41845 0.41916 0.43636 0.44388 0.44555 0.45619 0.46350 0.46443 0.46891 0.47918 0.48985 0.49926 0.50220 0.50920 0.51055 0.51904 0.53841 0.55000 0.55638 0.56399 0.56590 0.57225 0.58480 0.59176 0.60849 0.62201 0.63162 0.63282 0.67620 0.68833 0.68892 0.71507 0.74573 0.76315 0.76677 0.79220 0.79721 0.81628 0.83751 0.84350 0.85502 0.85719 0.88519 0.88812 0.91345 0.91716 0.93651 0.94523 0.95049 0.96208 0.96549 0.96701 0.97189 0.98548 0.98975 0.99993 1.00110 1.00662 1.01275 1.02616 1.02773 1.04991 1.07258 1.08595 1.08694 1.10262 1.10931 1.11104 1.11479 1.11793 1.13987 1.14589 1.15113 1.16394 1.17321 1.17774 1.18091 1.18291 1.18749 1.20333 1.20477 1.22531 1.23732 1.28284 1.29148 1.34226 1.35626 1.39777 1.42089 1.44756 1.46098 1.50173 1.56992 1.68194 5.04774 5.10507 5.16165 7.33520 22.25287 22.47433 22.49643 22.51559 22.52338 22.55095 22.57507 22.59696 22.60399 22.61839 22.63745 22.63769 22.65355 22.66695 22.67862 22.68909 22.69433 22.69619 22.74015 41.41412 41.41550 41.49152 191.57385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981451 -0.405896 -0.512533 -0.512755 -0.384952 -0.386344 -0.385337 -0.383234 -0.381615 -0.378736 -0.373023 -0.378243 -0.353284 -0.382755 -0.356678 -0.267875 -0.696671 -0.015772 -0.247132 -0.248137 -0.199082 -0.198996 -0.213962 0.193933 0.193996 0.194283 0.194306 0.193118 0.193136 0.194856 0.194739 0.192056 0.192034 0.196385 0.196268 0.189313 0.189324 0.196861 0.196452 0.187701 0.187710 0.216832 0.216877 0.194651 0.194669 0.224375 0.224554 0.209712 0.214875 0.209709 0.285330 0.285745 0.244065 0.244102 0.239596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O C C C C C C C C C C C C C C C C C C C 0.981451 -0.405896 -0.512533 -0.512755 0.002977 0.002244 0.000916 0.006361 0.002475 0.013917 0.005614 0.015069 0.022127 0.050953 0.032642 0.181054 -0.062375 -0.015772 0.038198 0.037609 0.044983 0.045106 0.025634 0.00000 7.03965043e-03 1.75742368e+00 -3.65770162e-02 3.30987289e+02 -3.21259654e+01 2.13022277e+02 3.34047566e-01 4.50839413e-01 2.09269085e+02 -7.4582 -1.2362 -0.0017 -0.0003 0.0009 3.6756 5.8212 14.3724 17.6889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.9780 14.3388 17.6847 31.7473 35.2621 38.0757 46.9865 54.0794 64.4324 76.4602 81.0632 95.6046 107.6039 111.8453 119.4853 135.4792 138.9652 140.0787 155.9429 157.9530 159.0433 197.8961 214.9237 225.9761 245.9388 253.7024 259.4205 318.3138 330.3739 358.8213 375.9734 403.6849 409.4228 430.2488 473.5560 485.2735 496.0340 509.6971 576.2327 601.9168 662.0491 687.8305 720.7538 722.4351 726.8306 736.6434 754.4610 761.0245 782.2050 815.4604 830.7471 850.5599 858.5230 887.5927 906.0060 911.3514 936.2928 952.4782 955.8923 977.8900 978.9619 984.8674 986.0746 998.3897 1006.0400 1008.9330 1010.5809 1027.1607 1032.5349 1043.2788 1050.6120 1062.2447 1069.7165 1078.4286 1078.6452 1080.9322 1081.9068 1091.1736 1124.0574 1150.1602 1174.3189 1178.8105 1180.8894 1198.8782 1201.3051 1222.4672 1229.3995 1246.5787 1254.9725 1266.6755 1275.2759 1279.4645 1279.9095 1285.2707 1290.7220 1293.6389 1298.9063 1300.2801 1303.4914 1304.8623 1325.4862 1343.3360 1353.6728 1354.4681 1357.3614 1358.3636 1363.3376 1385.0506 1387.3935 1437.9403 1453.0825 1460.1064 1460.2435 1462.8238 1463.4429 1465.9554 1467.0873 1470.1441 1474.4367 1475.9194 1478.8305 1482.9846 1486.5216 1489.0855 1490.9464 1578.0597 1604.8759 2948.5727 2948.7832 2950.5661 2951.0323 2953.0323 2955.6972 2958.7295 2962.5849 2966.9175 2968.1859 2970.8843 2977.5436 2981.5454 2984.3615 2988.4696 2993.9776 2997.6449 3000.7382 3008.9180 3018.4870 3027.8772 3035.3339 3039.2386 3043.6296 3067.4217 3069.6951 3070.4792 3139.9997 3151.7542 3160.0688 3169.3999 3177.9329 5.6623 4.6425 4.4034 3.9420 3.5943 2.1920 3.5298 1.7275 4.1942 2.7755 1.7698 5.6949 1.9226 2.2842 4.6018 1.8774 7.5323 2.2074 4.5044 2.0167 2.0405 4.2517 4.5509 1.1319 8.1753 8.4546 4.0018 4.4252 4.0004 8.8775 5.9139 2.8256 3.6511 3.6530 3.8734 4.1232 3.4242 4.3886 8.3073 6.4805 7.0740 2.4536 1.0583 1.0657 1.0779 1.0973 1.1228 1.4099 1.1502 1.1858 17.2048 1.2425 1.2141 1.8998 1.2247 8.3169 1.3572 2.2282 2.2108 6.2762 5.4667 1.3918 4.6033 1.1412 1.3430 3.9962 4.2976 3.6312 1.0599 3.4483 2.2084 2.9301 2.7626 2.1229 1.5541 2.2123 2.2477 2.9223 3.0385 1.3802 1.0559 1.1233 1.8778 1.5935 1.2643 1.4377 1.2999 1.3347 1.2941 1.2245 1.0948 1.2941 1.0448 1.0827 1.1215 1.0926 1.1134 1.1109 1.3153 1.2972 1.3624 1.4306 1.5568 1.7100 1.6293 1.6263 1.3604 8.4229 1.2176 2.2606 2.0289 1.0744 1.0742 1.0736 1.0673 1.0713 1.0717 1.0823 1.0832 1.0426 1.0861 1.0900 1.0927 1.0941 1.0941 5.8364 6.9486 1.0587 1.0586 1.0591 1.0592 1.0594 1.0593 1.0592 1.0588 1.0585 1.0584 1.0367 1.0550 1.0962 1.0971 1.0984 1.1000 1.0582 1.1018 1.1034 1.1045 1.1048 1.1051 1.1064 1.1051 1.1007 1.0993 1.1071 1.0861 1.0887 1.0929 1.0971 1.1016 0.0001 0.0006 0.0008 0.0023 0.0026 0.0019 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5.9989 6.0215 6.0319 6.1020 6.1030 6.1497 6.3091 6.3718 6.4300 6.4932 6.5549 0.0124 0.5575 0.4585 1.0039 0.8353 0.1290 0.1021 0.6469 0.3230 0.6665 0.1597 1.5578 0.5396 0.0195 0.2184 0.1081 1.7411 0.0980 4.9231 0.0732 0.0036 3.3699 1.3662 0.0007 7.6781 5.8102 0.2695 6.2198 0.9565 3.3063 9.3423 0.0021 11.4049 7.0693 18.8234 28.7307 16.0327 61.4471 123.7356 0.0019 11.3075 37.2872 18.5658 0.3021 7.8934 0.2083 3.3777 69.3058 0.0686 1.3585 85.8991 0.3048 0.1021 4.6986 1.1293 88.0682 3.0936 35.4816 45.9950 2.2652 2.0450 0.0452 2.2604 0.0022 0.1662 0.6889 2.4584 10.3639 0.2035 0.1508 23.0610 0.2584 0.2479 0.2982 3.1517 0.0229 0.0369 5.1679 24.2470 1.2030 0.0074 7.0835 0.2341 0.1929 39.4642 0.0743 2.7410 0.0004 2.7765 0.0933 0.0049 0.6807 0.2002 0.1227 0.0104 0.2472 0.0253 0.0201 0.2738 3.3116 0.2008 0.0712 1.0669 0.1110 1.4868 0.0489 9.0758 6.3743 11.1172 16.7259 13.5589 0.0219 0.0029 0.0808 0.1373 0.3647 1.9754 3.4128 0.1778 12.3002 5.3457 1.1135 5.7451 21.7985 34.2583 1.9445 0.2544 0.0232 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