Gaussian 09 GINC-KIMIK2105 CBGUSER 000120971 EM64L-G09RevD.01 28-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 324.24759999999975 0 1 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27146.inp" -scrdir="/scratch/" chk=000120971.chk nprocshared=8 mem=21GB #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 000120971 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 25 25 25 26 26 26 22 25 24 26 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 13 14 37 38 15 17 16 18 20 21 19 39 19 40 41 42 43 44 45 46 47 22 48 23 49 24 24 50 51 52 53 54 55 56 1.3623 1.4262 1.3621 1.4263 1.4682 1.4679 1.4624 1.4684 1.4662 1.3993 1.5304 1.0985 1.0967 1.5306 1.0928 1.0984 1.0964 1.0968 1.0969 1.0937 1.5292 1.0987 1.0979 1.4112 1.4112 1.5079 1.0945 1.0982 1.395 1.4942 1.3948 1.4944 1.3867 1.3867 1.3947 1.0869 1.395 1.0868 1.0953 1.0956 1.0944 1.0971 1.0939 1.092 1.086 1.3948 1.0869 1.3948 1.0863 1.3949 1.395 1.0866 1.0946 1.0947 1.0934 1.0933 1.0946 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|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 22 24 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 12 9 9 9 14 14 37 10 10 15 10 10 16 11 11 20 12 12 19 13 13 19 12 12 12 41 41 42 13 13 13 44 44 45 15 15 16 14 14 22 14 14 23 1 1 20 21 21 24 2 2 22 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 13 13 14 37 38 37 38 38 15 17 17 16 18 18 20 21 21 19 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 16 47 47 22 48 48 23 49 49 20 24 24 24 50 50 22 23 23 51 52 53 52 53 53 54 55 56 55 56 56 117.0249 117.0367 109.8852 110.5224 110.5495 115.6332 118.0284 119.7342 111.0175 110.6924 110.089 109.4474 108.1794 107.3092 111.0786 112.4864 110.8625 104.8317 109.6487 107.7055 110.5335 110.1575 110.6245 109.7355 108.5662 107.1484 110.5487 110.3875 111.3481 108.9531 107.4573 108.0461 110.9903 110.9925 109.261 110.0412 108.7349 106.6976 121.1298 121.1373 117.7329 111.5321 112.8991 110.421 106.1429 109.5913 106.0125 121.1335 120.0786 118.7879 121.1367 120.0854 118.7779 119.417 119.3994 121.1835 119.9986 120.9559 119.0455 119.9971 120.9273 119.0755 110.8114 111.7275 110.4593 106.8307 109.3031 107.5763 110.3428 110.6142 113.0253 106.6119 105.0979 110.8214 120.0013 120.0063 119.9924 119.4074 120.7871 119.8055 119.4127 121.1295 119.4577 119.4593 120.5394 120.0013 119.9949 119.6097 120.3954 120.5566 119.4431 120.0003 110.6258 110.501 108.2633 110.0856 108.6395 108.6621 108.2595 110.622 110.4988 108.6437 108.66 110.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 22 22 22 26 26 24 24 24 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 13 13 4 4 12 12 9 9 37 37 38 38 10 10 17 17 10 10 10 15 15 15 10 10 18 18 10 10 10 16 16 16 11 11 21 21 11 11 20 20 12 12 39 39 13 13 40 40 14 14 48 48 14 14 49 49 1 1 20 20 21 21 50 50 1 1 1 1 1 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 25 25 25 24 24 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 20 24 51 52 53 22 23 54 55 56 7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 13 12 13 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 14 37 38 14 37 38 14 37 38 15 17 15 17 16 18 16 18 20 21 20 21 20 21 19 39 19 39 41 42 43 41 42 43 19 40 19 40 44 45 46 44 45 46 22 48 22 48 23 49 23 49 16 47 16 47 15 47 15 47 1 24 1 24 24 50 24 50 2 23 2 23 2 22 2 22 89.9401 -90.0069 60.7065 -61.4672 179.6424 -90.0052 90.0168 179.5876 60.6512 -61.5282 60.0429 -61.7189 179.805 -177.6834 60.5548 -57.9213 -60.0178 -177.1765 62.1597 177.7246 60.5659 -60.098 178.0829 -59.2086 58.1833 -60.0337 62.6748 -179.9333 49.6397 -71.8005 169.9214 -158.8804 79.6794 -38.5987 -49.5882 -170.2092 69.7848 159.4488 38.8278 -81.1782 90.0044 -89.936 -119.7147 60.3449 -53.8176 67.8719 -175.324 68.6687 -169.6418 -52.8377 -174.7123 -53.0228 63.7813 53.7747 175.2476 -67.9221 175.5159 -63.0112 53.8192 -69.1051 52.3678 169.1981 -179.0818 61.5037 -56.9724 57.6611 -61.7534 179.7705 -58.8692 -178.2837 63.2402 -179.937 0.0109 0.0054 179.9532 179.952 -0.0559 0.0097 -179.9983 -89.9996 90.0521 33.3453 -146.6031 147.4141 -32.5343 -0.0124 179.9097 -179.9609 -0.0388 51.8627 170.8695 -69.4193 -128.1883 -9.1815 110.5297 -0.0178 179.8532 179.9901 -0.1389 160.1093 -82.1657 42.7599 -19.8985 97.8265 -137.2479 -179.9561 0.1733 -0.0087 -179.8793 179.9539 -0.1666 0.0065 179.886 0.0043 -179.9803 -179.9193 0.0961 0.0106 179.9952 -179.8628 0.1219 -179.9405 0.0068 -0.0686 179.8787 -0.0024 179.921 -179.884 0.0394 -0.0341 179.9438 -179.9808 -0.0029 179.9788 0.0007 0.056 -179.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 336 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= 23436 NPrTT= 118006 LenC2= 17701 LenP2D= 53728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00379 0.00500 0.00683 0.00787 0.00856 0.00931 0.01060 0.01183 0.01311 0.01345 0.01362 0.01562 0.01606 0.01664 0.01936 0.02055 0.02064 0.02146 0.02156 0.02158 0.02158 0.02159 0.02163 0.02174 0.02182 0.02195 0.02205 0.02213 0.02222 0.02305 0.02763 0.02996 0.03765 0.04252 0.04313 0.04368 0.04662 0.04995 0.05495 0.05529 0.05612 0.05765 0.06180 0.06249 0.07093 0.07183 0.07253 0.07301 0.07941 0.08778 0.08915 0.08978 0.09062 0.09068 0.09180 0.09457 0.09951 0.10192 0.10274 0.10725 0.10805 0.12600 0.12684 0.12923 0.14761 0.15041 0.15575 0.15909 0.15970 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16013 0.16023 0.16076 0.16142 0.16210 0.16586 0.18521 0.21594 0.21858 0.21974 0.22084 0.22588 0.22823 0.23343 0.23458 0.24111 0.24635 0.24892 0.24958 0.24987 0.24998 0.25153 0.27029 0.28134 0.28949 0.29453 0.30440 0.31694 0.32729 0.32983 0.33275 0.33769 0.33850 0.33858 0.33883 0.33909 0.33973 0.33988 0.34035 0.34051 0.34079 0.34103 0.34143 0.34179 0.34201 0.34277 0.34286 0.34293 0.34322 0.34363 0.34404 0.34426 0.34462 0.34540 0.34615 0.35049 0.35168 0.35178 0.35185 0.35231 0.35236 0.35369 0.35622 0.35893 0.36954 0.37587 0.38764 0.41557 0.42320 0.42563 0.43113 0.43957 0.44971 0.45828 0.46353 0.46478 0.46860 0.47667 0.47947 0.49127 0.51009 0.52503 0.52984 RFO step: Lambda=-1.12846442D-07. 1 2 3 0.00128783 0.00000103 0.00000000 0.00000059 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 2.67735 2.79947 2.67768 2.79992 2.80763 2.80707 2.80048 2.78778 2.78060 2.71148 2.91157 2.11675 2.09068 2.91489 2.08823 2.11781 2.10870 2.08469 2.08702 2.10587 2.93560 2.11731 2.09154 2.71239 2.70949 2.87452 2.09025 2.08913 2.67545 2.86737 2.67753 2.87459 2.67766 2.68211 2.66657 2.07305 2.66549 2.07325 2.08830 2.08574 2.09422 2.08558 2.09091 2.08782 2.07052 2.66573 2.07126 2.66724 2.07222 2.69223 2.66636 2.06915 2.08789 2.09146 2.08013 2.08022 2.08819 2.09134 1.99946 1.99663 1.92495 1.95990 1.97967 1.97823 2.10376 2.13287 1.92492 1.94615 1.89406 1.90011 1.91065 1.88737 1.92481 1.90544 1.94091 1.89977 1.90416 1.88795 1.93095 1.93526 1.90945 1.88960 1.91969 1.87811 1.91452 1.90163 1.96721 1.91162 1.87619 1.89200 1.97035 1.95608 1.87981 1.90418 1.88690 1.86196 2.06673 2.12665 2.08976 1.94676 1.91547 1.87580 1.91751 1.93418 1.87224 2.08129 2.11336 2.08805 2.07937 2.12707 2.07569 2.11127 2.10658 2.06426 2.11527 2.07544 2.09219 2.11705 2.07442 2.09133 1.92695 1.93496 1.95958 1.90686 1.86185 1.87105 1.92532 1.96616 1.94114 1.87361 1.88627 1.86790 2.08306 2.10035 2.09976 2.11679 2.11086 2.05552 2.10999 2.08588 2.08713 2.06193 2.12900 2.09134 2.10226 2.11992 2.06090 2.13293 2.06883 2.08082 1.93783 1.92034 1.84031 1.91612 1.93051 1.91759 1.84078 1.93721 1.92119 1.93015 1.91770 1.91571 2.06769 -1.11987 0.99944 -1.12540 3.09089 -1.13762 2.04166 3.09738 1.00640 -1.11808 1.01754 -1.09574 3.11040 -3.03913 1.13078 -0.94627 -1.03864 -3.12517 1.07619 3.02899 0.94246 -1.13936 2.81419 -1.31034 0.73243 -1.27191 0.88675 2.92951 0.95409 -1.14276 3.07166 -2.56789 1.61844 -0.45032 -0.96571 -3.05817 1.12409 2.56344 0.47098 -1.62994 1.26460 -1.88718 -2.29164 0.83977 -0.96101 1.16296 -3.07251 1.17951 -2.97970 -0.93199 -3.04383 -0.91986 1.12786 0.99542 3.08177 -1.14919 3.08538 -1.11146 0.94077 -1.14117 0.94518 2.99740 -3.02473 1.12921 -0.90136 1.07142 -1.05782 -3.08838 -0.94707 -3.07631 1.17631 3.12098 0.01269 -0.01065 -3.11894 -3.09848 0.09298 0.03280 -3.05893 -1.55292 1.53776 0.57514 -2.61736 2.64106 -0.55145 -0.01544 -3.13109 3.09334 -0.02231 0.65652 2.77224 -1.41865 -2.45164 -0.33592 1.75637 -0.02984 -3.14136 3.06336 -0.04816 2.82895 -1.36094 0.73614 -0.26287 1.83042 -2.35568 3.10028 -0.03606 0.00840 -3.12794 -3.11900 0.04293 -0.02698 3.13495 0.01886 -3.12809 3.13427 -0.01268 0.00419 -3.13204 3.11542 -0.02081 3.12392 0.02727 -0.02276 -3.11942 0.00968 -3.11613 3.13092 0.00510 0.04022 -3.13931 3.13509 -0.04444 3.13133 0.02628 -0.02552 -3.13057 -0.00005 0.00004 -0.00005 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00005 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00004 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00004 -0.00019 0.00019 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00006 0.00012 -0.00006 -0.00008 0.00010 -0.00001 0.00004 -0.00011 0.00006 0.00015 -0.00013 -0.00002 -0.00008 -0.00010 -0.00015 0.00013 0.00009 0.00010 -0.00015 -0.00006 -0.00013 0.00009 0.00009 0.00015 0.00055 0.00077 0.00080 0.00076 0.00078 0.00068 0.00076 0.00072 0.00074 0.00068 -0.00017 -0.00020 -0.00015 -0.00030 -0.00032 -0.00028 0.00024 0.00034 0.00028 0.00045 0.00056 0.00049 0.00127 0.00137 0.00139 0.00113 0.00123 0.00124 0.00002 -0.00008 -0.00021 -0.00046 -0.00056 -0.00069 -0.00010 -0.00009 -0.00011 0.00034 0.00036 0.00033 0.00066 0.00005 0.00015 -0.00047 -0.00001 0.00005 0.00009 0.00007 0.00013 0.00017 -0.00015 -0.00009 -0.00005 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00009 -0.00006 0.00016 0.00023 0.00009 0.00006 0.00013 0.00000 0.00013 0.00020 0.00007 -0.00059 -0.00044 0.00001 0.00016 0.00066 0.00026 0.00004 -0.00036 -0.00278 -0.00256 -0.00256 -0.00234 -0.00269 -0.00248 0.00000 0.00010 -0.00015 -0.00005 -0.00148 -0.00160 -0.00173 -0.00133 -0.00145 -0.00158 -0.00009 -0.00004 0.00030 0.00035 -0.00071 -0.00082 -0.00056 -0.00111 -0.00122 -0.00096 0.00032 0.00052 0.00010 0.00030 -0.00037 -0.00058 -0.00016 -0.00037 -0.00005 0.00009 -0.00015 0.00000 0.00010 -0.00005 0.00005 -0.00010 0.00038 0.00017 0.00019 -0.00003 -0.00005 0.00009 0.00016 0.00031 -0.00052 -0.00060 -0.00030 -0.00038 0.00025 0.00032 0.00011 0.00018 2.67733 2.79978 2.67765 2.80025 2.80750 2.80703 2.80043 2.78778 2.78071 2.71140 2.91161 2.11679 2.09071 2.91491 2.08821 2.11783 2.10869 2.08469 2.08700 2.10587 2.93558 2.11734 2.09157 2.71243 2.70953 2.87465 2.09023 2.08917 2.67544 2.86741 2.67750 2.87460 2.67763 2.68210 2.66659 2.07305 2.66553 2.07324 2.08828 2.08580 2.09419 2.08567 2.09093 2.08777 2.07054 2.66582 2.07124 2.66726 2.07221 2.69219 2.66641 2.06915 2.08788 2.09142 2.08013 2.08022 2.08816 2.09129 1.99928 1.99658 1.92494 1.95975 1.97968 1.97811 2.10383 2.13275 1.92511 1.94616 1.89414 1.90002 1.91053 1.88729 1.92487 1.90551 1.94091 1.89962 1.90416 1.88796 1.93090 1.93529 1.90949 1.88969 1.91952 1.87818 1.91458 1.90157 1.96721 1.91162 1.87615 1.89205 1.97051 1.95607 1.87980 1.90417 1.88673 1.86198 2.06686 2.12658 2.08970 1.94677 1.91576 1.87574 1.91729 1.93415 1.87226 2.08133 2.11337 2.08801 2.07944 2.12703 2.07568 2.11111 2.10669 2.06431 2.11526 2.07551 2.09213 2.11700 2.07450 2.09128 1.92701 1.93498 1.95947 1.90672 1.86207 1.87099 1.92531 1.96607 1.94127 1.87357 1.88609 1.86808 2.08308 2.10033 2.09976 2.11678 2.11083 2.05557 2.10993 2.08600 2.08708 2.06185 2.12910 2.09133 2.10231 2.11981 2.06096 2.13308 2.06870 2.08080 1.93774 1.92024 1.84017 1.91625 1.93060 1.91769 1.84064 1.93715 1.92106 1.93024 1.91779 1.91586 2.06824 -1.11910 1.00024 -1.12464 3.09167 -1.13693 2.04242 3.09810 1.00714 -1.11741 1.01738 -1.09593 3.11025 -3.03942 1.13046 -0.94655 -1.03841 -3.12483 1.07647 3.02944 0.94302 -1.13887 2.81547 -1.30897 0.73382 -1.27078 0.88797 2.93076 0.95412 -1.14284 3.07146 -2.56834 1.61788 -0.45100 -0.96581 -3.05826 1.12399 2.56379 0.47134 -1.62961 1.26526 -1.88713 -2.29150 0.83930 -0.96102 1.16301 -3.07242 1.17958 -2.97957 -0.93182 -3.04398 -0.91994 1.12781 0.99542 3.08172 -1.14921 3.08541 -1.11147 0.94079 -1.14122 0.94509 2.99734 -3.02457 1.12944 -0.90126 1.07149 -1.05769 -3.08839 -0.94694 -3.07611 1.17637 3.12038 0.01224 -0.01065 -3.11878 -3.09782 0.09324 0.03284 -3.05929 -1.55570 1.53519 0.57259 -2.61970 2.63836 -0.55393 -0.01543 -3.13098 3.09320 -0.02235 0.65504 2.77064 -1.42038 -2.45297 -0.33738 1.75479 -0.02993 -3.14140 3.06366 -0.04781 2.82824 -1.36176 0.73559 -0.26398 1.82920 -2.35664 3.10060 -0.03554 0.00850 -3.12764 -3.11936 0.04235 -0.02714 3.13458 0.01881 -3.12799 3.13411 -0.01269 0.00429 -3.13210 3.11547 -0.02091 3.12431 0.02744 -0.02257 -3.11944 0.00963 -3.11604 3.13108 0.00542 0.03970 -3.13991 3.13480 -0.04482 3.13159 0.02660 -0.02541 -3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005241 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.143668e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 25 25 25 26 26 26 22 25 24 26 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 13 14 37 38 15 17 16 18 20 21 19 39 19 40 41 42 43 44 45 46 47 22 48 23 49 24 24 50 51 52 53 54 55 56 1.4168 1.4814 1.417 1.4817 1.4857 1.4854 1.482 1.4752 1.4714 1.4349 1.5407 1.1201 1.1063 1.5425 1.105 1.1207 1.1159 1.1032 1.1044 1.1144 1.5535 1.1204 1.1068 1.4353 1.4338 1.5211 1.1061 1.1055 1.4158 1.5173 1.4169 1.5212 1.417 1.4193 1.4111 1.097 1.4105 1.0971 1.1051 1.1037 1.1082 1.1036 1.1065 1.1048 1.0957 1.4106 1.0961 1.4114 1.0966 1.4247 1.411 1.0949 1.1049 1.1068 1.1008 1.1008 1.105 1.1067 -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 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 22 24 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 12 9 9 9 14 14 37 10 10 15 10 10 16 11 11 20 12 12 19 13 13 19 12 12 12 41 41 42 13 13 13 44 44 45 15 15 16 14 14 22 14 14 23 1 1 20 21 21 24 2 2 22 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 13 13 14 37 38 37 38 38 15 17 17 16 18 18 20 21 21 19 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 16 47 47 22 48 48 23 49 49 20 24 24 24 50 50 22 23 23 51 52 53 52 53 53 54 55 56 55 56 56 114.5604 114.3985 110.2918 112.2939 113.4269 113.3442 120.5366 122.2044 110.2896 111.5063 108.5218 108.8682 109.4719 108.1385 110.2837 109.1735 111.2058 108.8488 109.1005 108.1716 110.6354 110.8822 109.4034 108.2661 109.9902 107.6077 109.6941 108.9554 112.7127 109.5279 107.4979 108.4039 112.8926 112.0752 107.7053 109.1017 108.1112 106.6822 118.4149 121.848 119.7345 111.5409 109.7486 107.4752 109.8652 110.8202 107.2716 119.2494 121.0867 119.6366 119.1394 121.8721 118.9281 120.9666 120.6979 118.2734 121.196 118.9138 119.8735 121.2979 118.8555 119.8242 110.4064 110.8653 112.2754 109.255 106.676 107.2032 110.3126 112.6525 111.2192 107.35 108.0755 107.0226 119.3507 120.3412 120.3075 121.2833 120.9436 117.7724 120.8936 119.5123 119.584 118.1402 121.9828 119.8248 120.4508 121.4625 118.0808 122.208 118.5351 119.2223 111.0293 110.0272 105.4422 109.7856 110.61 109.8697 105.4691 110.994 110.076 110.5896 109.876 109.762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 22 22 22 26 26 24 24 24 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 13 13 4 4 12 12 9 9 37 37 38 38 10 10 17 17 10 10 10 15 15 15 10 10 18 18 10 10 10 16 16 16 11 11 21 21 11 11 20 20 12 12 39 39 13 13 40 40 14 14 48 48 14 14 49 49 1 1 20 20 21 21 50 1 1 1 1 1 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 25 25 25 24 24 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 20 24 51 52 53 22 23 54 55 56 7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 13 12 13 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 14 37 38 14 37 38 14 37 38 15 17 15 17 16 18 16 18 20 21 20 21 20 21 19 39 19 39 41 42 43 41 42 43 19 40 19 40 44 45 46 44 45 46 22 48 22 48 23 49 23 49 16 47 16 47 15 47 15 47 1 24 1 24 24 50 24 50 2 23 2 23 2 22 2 118.4697 -64.1638 57.2637 -64.4808 177.0949 -65.1807 116.9787 177.4665 57.6626 -64.0615 58.301 -62.781 178.213 -174.1291 64.7889 -54.2171 -59.5099 -179.0591 61.6612 173.5483 53.999 -65.2807 161.2413 -75.0771 41.9649 -72.8748 50.8068 167.8488 54.6656 -65.4755 175.9933 -147.129 92.7299 -25.8013 -55.3311 -175.2203 64.4059 146.8744 26.9852 -93.3886 72.4563 -108.1272 -131.3013 48.1151 -55.0616 66.6329 -176.0419 67.5812 -170.7243 -53.3991 -174.3984 -52.7039 64.6213 57.0332 176.5724 -65.8438 176.7791 -63.6818 53.902 -65.3843 54.1548 171.7386 -173.3045 64.699 -51.6439 61.3881 -60.6084 -176.9513 -54.2632 -176.2597 67.3974 178.8188 0.7269 -0.6104 -178.7023 -177.5297 5.3276 1.8793 -175.2635 -88.9759 88.1069 32.9533 -149.9639 151.3214 -31.5958 -0.8845 -179.398 177.2355 -1.278 37.6158 158.8376 -81.2826 -140.4688 -19.247 100.6328 -1.7099 -179.9869 175.5179 -2.7592 162.0871 -77.976 42.178 -15.0615 104.8753 -134.9706 177.6331 -2.066 0.4812 -179.2178 -178.7055 2.4599 -1.5457 179.6197 1.0809 -179.2262 179.5803 -0.7268 0.2401 -179.453 178.5007 -1.1924 178.9876 1.5624 -1.3041 -178.7293 0.5546 -178.5413 179.3884 0.2925 2.3045 -179.8692 179.6277 -2.546 179.4121 1.5056 -1.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6425429 0.0583776 0.0559010 -9.94833 -9.93531 -9.93378 -9.91584 -9.91510 -9.91330 -9.91188 -9.91145 -9.90887 -9.90380 -9.89829 -9.89601 -9.89575 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.3542 0.0076 0.1611 0.3892 -156.7976 -146.5186 -156.9250 -1.5042 0.8609 -2.3053 -3.3838 6.8951 -3.5113 -1.5042 0.8609 -2.3053 -68.0113 -18.0603 5.5030 -24.2809 34.3728 -36.6883 10.1204 9.2646 7.5890 -8.0505 -20785.7498 -1698.7400 -740.3415 -307.6361 174.1752 47.5801 31.1608 2.3007 20.8498 -3630.3844 -4044.4408 -434.1846 -115.5908 -46.4416 -19.9587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6509322 0.0547251 0.0533648 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= 291 291 292 296 296 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 23436 NPrTT= 118006 LenC2= 17404 LenP2D= 52771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 292 292 293 294 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.26615089894 -1114.42291720775 -0.156766308814 -1114.68527493703 -0.262357729273 -1114.69351257266 -0.008237635634 -1114.70982301959 -0.016310446930 -1114.71069452021 -0.000871500615 -1114.71072283213 -0.000028311926 -1114.71072801033 -0.000005178194 -1114.71088039412 -0.000152383795 -1114.71088072410 -0.000000329982 -1114.71088076446 -0.000000040352 -1114.71088089241 -0.000000127955 -1114.71088090656 -0.000000014144 -1114.71088090695 -0.000000000390 -1114.71088090699 -0.000000000043 -1114.71088090697 0.000000000014 -1114.71088091 16 1.110857078833e+03 -7.060198057248e+03 2.602293585542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39340460e-01 2.99776661e-03 6.33714933e-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 56 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019647082 -0.012017595 -0.033796935 -0.024064979 -0.019312546 0.027866501 0.000723721 0.006599983 -0.001328076 -0.020568726 -0.011633096 0.003534002 0.007509576 0.008536712 0.002537635 0.014115687 0.004535752 -0.007162167 -0.003567383 -0.006019601 -0.004689868 -0.001515459 -0.002605339 0.009436916 -0.001649187 0.011136478 -0.004156489 0.024335691 0.000095638 -0.004956159 -0.011260333 0.001830217 -0.004355029 -0.008448076 -0.012438248 0.005943803 -0.004821260 0.010728984 -0.001926481 0.028568863 0.007773591 -0.005509504 0.008752753 -0.000295009 -0.000300998 0.008940880 -0.001637640 -0.002577999 -0.002766561 -0.008199803 -0.000460012 0.008043033 0.013701730 0.000194172 0.012240038 -0.001030600 -0.002012561 -0.002083488 -0.007165478 -0.000822512 -0.009781560 0.009123334 0.009608465 0.015396333 0.002059835 0.003575154 0.000372663 0.011143396 0.004830183 0.007243909 0.014363472 0.000355687 -0.002466428 -0.012034898 0.009450587 -0.010197176 0.002882851 -0.011213050 0.000500413 -0.014140630 0.001031571 -0.004639857 0.004039654 0.004177711 -0.007597073 0.003689684 -0.001473423 -0.001154393 -0.014417688 0.000533673 -0.001478279 0.012733461 0.003749319 0.005084102 -0.003713022 0.001699032 0.003883400 -0.003526689 -0.002701196 -0.001890514 0.011954164 -0.004564372 -0.004196662 -0.014077152 0.000022624 -0.000957557 0.002973898 0.005074692 0.006481040 -0.004357221 -0.003195358 0.004320418 0.004551965 0.002710418 -0.000015787 -0.006545122 0.001717933 0.001735172 0.006608987 -0.001831068 -0.007962975 0.001317755 0.000199599 0.004834109 -0.003945027 0.001287107 -0.006821133 -0.000746268 0.005973228 0.005312482 0.003257002 -0.001944172 -0.007115208 0.002818958 -0.004942323 -0.009076227 -0.000400034 0.001170039 0.007091925 -0.000927568 -0.000814817 0.002028242 -0.004334134 -0.003657751 0.004415367 0.004923398 0.001236890 -0.006514360 0.001756416 0.002578224 -0.003231587 0.000711814 0.008458793 0.008613977 -0.003286086 0.004441084 -0.002548720 -0.002422687 -0.004686275 -0.003983851 -0.002303848 0.003771561 0.001255415 -0.002025427 -0.008876917 0.000222668 0.009709325 -0.003211089 0.033796935 0.008232727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.74176224226 -1114.74180085191 -0.000038609650 -1114.74180033077 0.000000521144 -1114.74180107872 -0.000000747957 -1114.74180109033 -0.000000011602 -1114.74180109664 -0.000000006319 -1114.74180109688 -0.000000000235 -1114.74180109693 -0.000000000055 -1114.74180110 8 1.109019649535e+03 -6.983063061278e+03 2.564859341392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778853 -18.778320 -13.990549 -13.988301 -9.957631 -9.956197 -9.938477 -9.938164 -9.926359 -9.920847 -9.919354 -9.919068 -9.916673 -9.915938 -9.913757 -9.905064 -9.903567 -9.902802 -9.902510 -9.902243 -9.896596 -9.891368 -9.890212 -9.889947 -9.885666 -9.881832 -0.960469 -0.940592 -0.859224 -0.824557 -0.776496 -0.760403 -0.710442 -0.701155 -0.689285 -0.680524 -0.679011 -0.658711 -0.635777 -0.624919 -0.610518 -0.603006 -0.590666 -0.578582 -0.553478 -0.546471 -0.526051 -0.512517 -0.507081 -0.489874 -0.466775 -0.461040 -0.443515 -0.440180 -0.425274 -0.421924 -0.415418 -0.410092 -0.407682 -0.405263 -0.399223 -0.397488 -0.388799 -0.387457 -0.381391 -0.375953 -0.372951 -0.369454 -0.366188 -0.358090 -0.353786 -0.348583 -0.347604 -0.342829 -0.336581 -0.329198 -0.323368 -0.319665 -0.313853 -0.306815 -0.304518 -0.302313 -0.296126 -0.292593 -0.290279 -0.286604 -0.285402 -0.277770 -0.246936 -0.225396 -0.215039 -0.206321 -0.202325 -0.195911 -0.166670 -0.154688 -0.035487 -0.032653 -0.024153 -0.022023 0.033710 0.058053 0.070101 0.075052 0.082758 0.085532 0.091741 0.094603 0.100397 0.106553 0.108722 0.113342 0.115430 0.123255 0.123959 0.131773 0.134209 0.135718 0.139066 0.141440 0.147905 0.151217 0.152930 0.157471 0.157740 0.160806 0.162160 0.164548 0.165307 0.168173 0.169204 0.170431 0.173421 0.177118 0.180280 0.182711 0.185803 0.192740 0.193908 0.204073 0.207670 0.211672 0.212224 0.215171 0.219177 0.225291 0.229467 0.234604 0.239904 0.248826 0.252360 0.254052 0.255457 0.260671 0.267777 0.275654 0.277337 0.281637 0.287558 0.293373 0.299166 0.306673 0.307661 0.313002 0.315004 0.317842 0.325283 0.329887 0.335895 0.343993 0.348769 0.349951 0.352059 0.358788 0.362360 0.372011 0.372999 0.376513 0.384981 0.385722 0.390758 0.393216 0.395406 0.397408 0.407429 0.408070 0.412767 0.416499 0.425331 0.430688 0.434039 0.439597 0.441042 0.446583 0.451490 0.457772 0.460265 0.462793 0.473066 0.483512 0.486810 0.497806 0.501912 0.510305 0.520002 0.522723 0.536688 0.545630 0.551032 0.564891 0.576840 0.581802 0.592729 0.599482 0.613245 0.623511 0.639278 0.641986 0.650586 0.653027 0.687980 0.695072 0.704700 0.723590 0.727607 0.750872 0.760700 0.770507 0.788991 0.803205 0.826770 0.833048 0.843437 0.844429 0.852684 0.866594 0.881568 0.895625 0.902697 0.916874 0.917041 0.920843 0.926044 0.949633 0.959136 0.964774 0.967396 0.973719 0.980747 0.995551 1.004403 1.009292 1.025630 1.030841 1.040625 1.051229 1.067255 1.072381 1.078031 1.084948 1.092920 1.102799 1.108092 1.116722 1.126395 1.130512 1.135931 1.150196 1.159418 1.163378 1.169756 1.171651 1.174344 1.183787 1.192383 1.200654 1.212397 1.221562 1.235173 1.244962 1.256561 1.290883 1.310402 1.337682 1.346911 1.366399 1.403565 1.453140 1.466244 1.533447 1.577715 1.613556 1.724575 1.755810 22.315473 22.327589 22.510936 22.515505 22.534335 22.545139 22.569319 22.577625 22.586677 22.607046 22.612357 22.637225 22.639928 22.655659 22.657972 22.681086 22.688442 22.708045 22.710109 22.714010 22.788318 22.811676 31.549756 31.602552 41.552595 41.567097 29.117587 29.117627 22.047554 22.049184 15.955772 15.955796 15.958542 15.958584 15.956009 15.957680 15.957672 15.958240 15.957419 15.957097 15.955591 15.954262 15.955372 15.954895 15.953467 15.955288 15.956214 15.955606 15.954902 15.955017 15.955798 15.955774 2.434741 2.618818 1.673647 1.795766 1.543206 1.528794 1.542553 1.461662 1.477333 1.646793 1.611426 1.599339 1.540859 1.597969 1.626104 1.509821 1.601380 1.479491 1.533330 1.510922 1.457778 1.540384 1.448107 1.320060 1.493643 1.225891 1.232175 1.615154 1.196691 1.233067 1.163081 1.102382 1.258429 1.262657 1.165146 1.290542 1.253765 1.350963 1.271310 1.200649 1.239305 0.982482 1.345687 0.966836 1.161959 1.116257 1.260144 1.170487 1.230521 1.314421 1.304847 1.230202 1.370118 1.426638 1.188268 1.405886 1.627591 1.254609 1.396853 1.408686 1.398536 1.780377 1.978510 1.641323 1.294135 1.977571 1.176751 1.733866 1.668779 1.675404 1.459790 1.648038 1.483086 1.407765 1.953494 1.916007 1.231200 1.089464 1.381654 1.450516 1.399784 1.373596 1.340681 1.184049 1.198297 1.352273 1.306873 1.357251 1.070579 1.234448 1.179241 1.303981 1.220172 1.114006 1.309391 1.245228 1.291988 1.288459 1.255193 1.134036 1.104423 1.345440 1.234657 1.218963 1.335992 1.382724 1.344003 1.468435 1.149732 1.332908 1.238200 1.332917 1.240351 1.428171 1.377093 1.198917 1.649943 1.667875 1.379017 1.389506 1.608483 1.322471 1.335719 1.420521 1.385606 1.371512 1.430559 1.493916 1.522219 1.445544 1.374831 1.293700 1.684530 1.807948 1.454220 2.112256 1.480957 1.484490 1.788976 1.606488 1.625532 1.487377 1.821616 1.852696 1.796670 1.972873 1.639467 1.913603 1.875021 1.731729 1.679974 2.134709 2.393079 2.137793 2.034513 2.017138 1.862758 1.957745 1.822479 2.038500 1.712501 2.102833 1.791454 2.173637 2.073268 2.031858 1.756331 2.203796 2.080873 1.959371 1.757285 2.282678 1.950329 1.963345 1.893095 1.973355 1.877052 1.951122 2.047464 1.893176 2.050126 2.074157 2.189801 2.131482 1.952919 2.281396 2.125172 2.306556 2.405471 2.414690 2.911395 2.642716 2.323149 2.133309 2.186700 2.190696 1.985106 2.270595 2.677055 2.317245 2.417377 2.402734 2.243185 2.272438 2.695820 2.608744 2.588350 2.692039 2.587887 2.695078 2.814911 2.812425 3.004049 2.850077 2.900953 2.953568 2.919625 2.762163 2.921489 2.892725 2.742367 2.974994 3.045411 2.912096 2.800243 2.958616 2.965495 2.972073 2.873679 2.746186 2.721664 2.686128 2.641847 2.707098 2.767572 2.797744 2.726267 2.646195 2.754232 2.691848 2.674176 2.747416 2.631196 2.638390 2.659882 2.669196 2.722751 2.689144 2.751572 2.664037 2.916696 2.829033 2.715759 2.712264 2.792156 2.879775 2.753468 2.772367 2.801678 2.732880 2.811056 2.926146 2.994445 3.051084 4.095235 4.034747 5.400870 5.414364 57.407341 57.410140 57.403410 57.392829 57.395631 57.408209 57.407023 57.412254 57.410407 57.405985 57.407083 57.400331 57.387780 57.391623 57.393371 57.385969 57.387151 57.396764 57.397824 57.393807 57.384145 57.383059 80.072062 80.070644 105.842783 105.840267 1.109019649535D+03 PT9320.300S 2017-08-28T06:18:27.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13214 0.85962 0.92876 0.88680 1.32888 0.98776 1.17670 0.44651 0.14065 0.38988 1.13214 0.85962 0.92883 0.88692 0.98442 1.32550 1.18309 0.14622 0.45254 0.37295 1.15939 0.83083 0.83342 0.75305 0.91207 1.20708 0.90531 0.05899 0.36370 0.01665 1.15903 0.83118 0.79589 0.76367 0.95293 1.25250 0.91251 0.09337 0.40058 0.05538 1.17428 0.81411 0.73288 0.61616 0.86887 0.92572 0.86225 0.06178 0.20184 0.12870 1.17425 0.81411 0.72992 0.63257 0.89681 0.91366 0.85360 0.07484 0.17961 0.10094 1.17429 0.81411 0.73129 0.63561 0.89122 0.93318 0.82529 0.10197 0.18531 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85941 0.94061 0.91693 1.27744 1.01477 1.13233 0.42001 0.22138 0.39189 1.13234 0.85941 0.94067 0.91667 0.96059 1.32922 1.13450 0.18267 0.47923 0.36640 1.15941 0.83087 0.83079 0.75618 0.89613 1.21471 0.89689 0.06402 0.39952 0.02776 1.15909 0.83119 0.79764 0.76462 0.94673 1.23234 0.91231 0.12350 0.40618 0.05379 1.17434 0.81413 0.73259 0.62657 0.86570 0.91422 0.84892 0.07302 0.20410 0.12511 1.17433 0.81410 0.72918 0.65009 0.88384 0.91203 0.83616 0.06192 0.18818 0.10784 1.17432 0.81413 0.73060 0.64923 0.88352 0.92765 0.82226 0.09359 0.17703 0.11852 1.17431 0.81416 0.73124 0.64475 0.85936 0.92965 0.84773 0.05655 0.18256 0.12836 1.17438 0.81415 0.73476 0.62384 0.78927 0.90554 0.92268 0.02429 0.19313 0.16609 1.17439 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0.79923 0.83577 -0.02447 0.08196 0.08764 1.17438 0.81403 0.75059 0.55229 0.91540 0.84623 0.85731 0.05510 0.16789 0.20786 1.17441 0.81395 0.76364 0.35911 0.76932 0.88492 0.88633 -0.00469 0.07507 0.10500 1.17438 0.81431 0.74648 0.69599 0.94296 0.78344 0.89964 0.19564 0.10845 0.16944 1.17438 0.81432 0.74651 0.69564 0.83834 0.96146 0.82594 0.14080 0.20253 0.13028 0.51079 0.29964 0.51560 0.27678 0.51708 0.28152 0.50947 0.30878 0.51171 0.28023 0.51563 0.27543 0.51453 0.27289 0.51372 0.29107 0.51170 0.29600 0.51621 0.26143 0.51519 0.27015 0.51073 0.26716 0.51715 0.25410 0.51720 0.25671 0.50625 0.25638 0.51186 0.26743 0.50965 0.27071 0.51186 0.26398 0.51071 0.25597 0.50991 0.25894 0.51659 0.26114 0.51177 0.23133 0.51575 0.24739 0.51162 0.24160 0.50943 0.23614 0.51282 0.26628 0.51420 0.25732 0.51423 0.25750 0.50973 0.23748 0.51276 0.26502 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307114 -0.301692 -0.076262 -0.227385 -0.378706 -0.357670 -0.390850 -0.368662 -0.348126 0.126667 -0.584057 0.359291 0.357351 0.552477 -0.419517 -0.422022 -0.820376 -0.816413 -0.246695 -0.555287 -0.416128 0.222575 -0.341064 0.172949 -0.530718 -0.530200 0.189578 0.207617 0.201405 0.181744 0.208060 0.208941 0.212578 0.195208 0.192291 0.222363 0.214661 0.222108 0.228745 0.226085 0.237362 0.220713 0.219648 0.224152 0.233321 0.231158 0.222271 0.256904 0.236853 0.246781 0.254430 0.220904 0.228480 0.228271 0.252795 0.222211 0.00000 -4.15031458e-01 -1.16565580e-01 3.94472578e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0549 -0.2963 0.1003 1.1003 -151.8539 -149.0209 -157.4226 4.1966 1.6482 -2.0486 0.9119 3.7449 -4.6568 4.1966 1.6482 -2.0486 -170.1122 -19.8103 0.6883 -24.7609 -18.2933 -48.5043 18.6329 11.9262 4.7953 -26.6996 -21580.8315 -1527.7654 -936.0131 -59.2271 243.1009 -94.2243 55.4059 16.2043 50.7205 -3850.8303 -4345.0257 -420.6598 -96.5557 1.9530 -88.4393 0 -1114.7418011 8.567E-9 2.301E-5 0.6779532,2.7842552,-3.4622084,3.1200661,1.2254016,-1.5230733 C01 [X(C22H30N2O2)] -0.4150315 -0.1165656 0.0394473 @ 0.000032223 0.000063879 -0.000014885 0.000073475 0.000009547 0.000029981 0.000008791 -0.000002453 0.000017179 0.000072821 -0.000057939 -0.000000020 -0.000010605 0.000023475 -0.000054022 0.000008298 0.000027766 0.000018433 -0.000010675 0.000016633 0.000006124 -0.000017909 0.000022936 -0.000001804 -0.000023518 0.000029642 -0.000025025 -0.000082769 0.000051287 0.000025612 0.000075311 -0.000048158 -0.000006386 0.000049822 -0.000007791 0.000001835 0.000032817 -0.000005310 0.000012066 -0.000034218 -0.000011272 0.000018585 -0.000018400 -0.000007449 0.000011484 -0.000019423 0.000008551 -0.000018010 -0.000030754 0.000009659 0.000009258 -0.000034302 0.000000427 0.000005394 0.000013530 0.000002367 0.000005320 0.000047917 0.000037361 -0.000016301 -0.000005374 0.000007848 0.000001102 -0.000061531 -0.000050354 -0.000029899 0.000030869 0.000001231 0.000013321 -0.000072520 -0.000037995 -0.000008343 -0.000010727 -0.000043008 0.000016722 -0.000040836 -0.000002255 -0.000049219 0.000000979 -0.000029587 0.000005143 0.000003996 -0.000000898 0.000015715 0.000005796 0.000012710 -0.000009297 -0.000005112 -0.000021218 -0.000004605 0.000006306 0.000007956 0.000006578 -0.000010984 -0.000010541 0.000008997 0.000000927 -0.000007471 0.000000634 0.000002290 0.000012907 -0.000002755 0.000000445 -0.000021052 0.000006035 -0.000005989 0.000013469 0.000012868 -0.000014163 0.000004248 -0.000006905 -0.000008589 0.000014285 -0.000002852 0.000003294 -0.000002638 -0.000001700 0.000005428 0.000006758 0.000006896 -0.000001722 -0.000004168 -0.000003748 0.000004522 -0.000019347 -0.000005442 0.000012537 -0.000006782 -0.000003467 0.000013715 0.000018591 0.000010452 0.000000096 -0.000002516 -0.000008000 0.000003113 0.000003850 0.000006721 0.000005314 0.000000164 0.000000981 0.000001497 -0.000008296 -0.000002093 -0.000005275 -0.000008127 0.000018502 -0.000005635 -0.000000756 0.000001980 -0.000009202 0.000007218 0.000001884 0.000003134 0.000004953 0.000003008 0.000005140 0.000008009 -0.000017987 0.000003910 -0.000004533 0.000007445 0.000002337 -0.000005143 -0.000008133 0.000009582 -0.000000670 -0.000005357 324.24759999999975 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000120971 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28696.inp" -scrdir="/scratch/" chk=000120971-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 000120971 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000064 0.119324 0.023134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.086694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2194.4422842914 320 744 320 96 96 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 C22H30N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:17,18,26,25,19,15,16,21,23,11,9,5,6,7,8,20,12,13,14,24,22,10,3,4,2,1/E:(1,2)(6,7)(12,13)(14,15)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56OONNCCCCCC3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s10;s11;s12;s13;s12;s13;s15s16;s14;s14;s1s20;s21;s2s22s23;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6509323 0.0547251 0.0533648 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= 23436 NPrTT= 118006 LenC2= 17404 LenP2D= 52771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 294 294 294 296 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.33764409251 -1114.47123641923 -0.133592326713 -1114.70294642182 -0.231710002587 -1114.71765221429 -0.014705792473 -1114.74072474147 -0.023072527181 -1114.74166059968 -0.000935858209 -1114.74169531882 -0.000034719145 -1114.74170570487 -0.000010386051 -1114.74176233461 -0.000056629737 -1114.74176245353 -0.000000118916 -1114.74176289650 -0.000000442977 -1114.74176315738 -0.000000260871 -1114.74176317429 -0.000000016919 -1114.74176317490 -0.000000000602 -1114.74176317495 -0.000000000058 -1114.74176317491 0.000000000047 -1114.74176317 16 1.109019905826e+03 -6.983063471192e+03 2.564859517900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819278. IVT= 330878 IEndB= 330878 NGot= 2818572288 MDV= 1499290931 LenX= 1499290931 LenY= 1499188090 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= 51360 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= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335504883. 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= 51360 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= 2.15D-14 1.00D-09 XBig12= 5.41D+02 9.26D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.59D+02 2.38D+00. 168 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 4.65D-01 4.35D-02. 168 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.85D-04 1.29D-03. 89 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.51D-08 5.90D-06. 4 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.06D-12 4.90D-08. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 8.42D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.136 3.952 230.909 13.928 -0.812 190.682 557.972 13.158 426.256 37.512 -10.637 359.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5391.600S 2017-08-28T06:29:49.000+02:00 -18.77885 -18.77831 -13.99056 -13.98831 -9.95762 -9.95618 -9.93848 -9.93816 -9.92636 -9.92085 -9.91937 -9.91907 -9.91669 -9.91594 -9.91374 -9.90506 -9.90355 -9.90280 -9.90250 -9.90224 -9.89659 -9.89137 -9.89021 -9.88994 -9.88566 -9.88182 -0.96047 -0.94059 -0.85923 -0.82456 -0.77649 -0.76040 -0.71044 -0.70115 -0.68929 -0.68052 -0.67901 -0.65871 -0.63578 -0.62492 -0.61052 -0.60300 -0.59067 -0.57859 -0.55348 -0.54647 -0.52605 -0.51251 -0.50708 -0.48988 -0.46677 -0.46104 -0.44351 -0.44018 -0.42528 -0.42192 -0.41542 -0.41010 -0.40768 -0.40526 -0.39922 -0.39749 -0.38880 -0.38746 -0.38139 -0.37595 -0.37295 -0.36945 -0.36618 -0.35809 -0.35378 -0.34858 -0.34760 -0.34283 -0.33658 -0.32920 -0.32337 -0.31966 -0.31385 -0.30682 -0.30452 -0.30231 -0.29612 -0.29259 -0.29028 -0.28660 -0.28540 -0.27777 -0.24693 -0.22539 -0.21504 -0.20632 -0.20232 -0.19591 -0.16667 -0.15469 -0.03548 -0.03265 -0.02415 -0.02202 0.03372 0.05805 0.07010 0.07505 0.08276 0.08553 0.09174 0.09460 0.10040 0.10655 0.10872 0.11334 0.11543 0.12326 0.12396 0.13178 0.13420 0.13573 0.13907 0.14144 0.14790 0.15122 0.15293 0.15749 0.15774 0.16081 0.16217 0.16455 0.16532 0.16816 0.16920 0.17044 0.17342 0.17712 0.18029 0.18271 0.18581 0.19274 0.19393 0.20407 0.20766 0.21166 0.21223 0.21517 0.21918 0.22529 0.22948 0.23462 0.23990 0.24883 0.25237 0.25406 0.25546 0.26068 0.26778 0.27566 0.27734 0.28163 0.28757 0.29338 0.29918 0.30667 0.30767 0.31298 0.31503 0.31785 0.32528 0.32988 0.33590 0.34397 0.34877 0.34995 0.35204 0.35880 0.36238 0.37201 0.37302 0.37651 0.38498 0.38572 0.39073 0.39322 0.39540 0.39741 0.40744 0.40807 0.41286 0.41649 0.42534 0.43070 0.43408 0.43961 0.44111 0.44661 0.45151 0.45777 0.46028 0.46281 0.47307 0.48351 0.48681 0.49782 0.50193 0.51030 0.51999 0.52273 0.53670 0.54562 0.55102 0.56491 0.57684 0.58182 0.59274 0.59948 0.61326 0.62351 0.63926 0.64195 0.65058 0.65304 0.68798 0.69505 0.70465 0.72356 0.72762 0.75087 0.76071 0.77054 0.78899 0.80322 0.82678 0.83306 0.84343 0.84442 0.85268 0.86661 0.88157 0.89563 0.90270 0.91688 0.91705 0.92085 0.92605 0.94962 0.95914 0.96478 0.96741 0.97372 0.98076 0.99556 1.00440 1.00929 1.02563 1.03085 1.04061 1.05123 1.06723 1.07238 1.07804 1.08496 1.09293 1.10280 1.10810 1.11672 1.12642 1.13054 1.13593 1.15020 1.15942 1.16337 1.16975 1.17165 1.17438 1.18379 1.19237 1.20066 1.21237 1.22156 1.23515 1.24496 1.25657 1.29089 1.31040 1.33768 1.34691 1.36640 1.40358 1.45315 1.46625 1.53346 1.57771 1.61353 1.72458 1.75581 22.31548 22.32759 22.51094 22.51551 22.53434 22.54514 22.56932 22.57762 22.58668 22.60705 22.61236 22.63723 22.63993 22.65566 22.65798 22.68109 22.68844 22.70805 22.71011 22.71402 22.78833 22.81168 31.54975 31.60254 41.55260 41.56710 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307079 -0.301763 -0.076242 -0.227301 -0.378940 -0.357629 -0.390646 -0.368904 -0.348145 0.126367 -0.583834 0.359400 0.357467 0.552551 -0.419535 -0.421998 -0.820233 -0.816336 -0.246698 -0.555170 -0.416160 0.222452 -0.341307 0.173243 -0.530776 -0.530214 0.189678 0.207675 0.201430 0.181728 0.208029 0.208904 0.212678 0.195228 0.192292 0.222352 0.214615 0.222029 0.228756 0.226050 0.237335 0.220678 0.219590 0.224150 0.233252 0.231090 0.222264 0.256862 0.236827 0.246808 0.254427 0.220922 0.228499 0.228271 0.252807 0.222201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.307079 -0.301763 -0.076242 -0.227301 0.018413 0.025530 0.026287 0.039002 0.066499 0.126367 -0.147190 0.359400 0.357467 0.552551 -0.190778 -0.195948 -0.142630 -0.127844 -0.024433 -0.298308 -0.179333 0.222452 -0.094499 0.173243 0.173072 0.173065 0.00000 4.17712093e-01 1.10697652e-01 2.65185797e-02 3.79136092e+02 3.95195480e+00 2.30908751e+02 1.39280257e+01 -8.11644392e-01 1.90681640e+02 -10.3832 -4.5306 -0.0009 -0.0003 0.0005 2.3485 9.9938 17.7075 22.2334 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 7.1562 16.4521 22.2300 36.2463 58.5114 61.1046 81.2098 83.3332 95.2760 108.2145 114.0700 131.8202 153.1956 158.7249 170.9128 181.8582 187.0426 199.6392 219.3920 227.4794 253.9573 260.9177 263.9894 276.7752 289.5132 316.9239 328.5331 339.6042 351.0993 363.3965 393.5154 419.6737 432.3171 470.2031 484.5821 484.6505 494.8349 511.5174 535.6940 544.4233 561.7210 574.2356 582.1767 644.9583 652.6648 708.3140 722.0624 746.0650 749.4993 758.5089 773.2933 779.4537 789.3123 837.2443 845.1558 886.3327 896.0000 899.7659 912.3405 924.9865 941.5529 946.4769 954.8428 965.9748 978.0990 983.2578 1000.2596 1024.8404 1028.4582 1037.3299 1042.7967 1044.9272 1047.4704 1053.9840 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