Gaussian 09 GINC-KIMIK2103 CBGUSER 000031913 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7382.inp" -scrdir="/scratch/" chk=000031913.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 000031913 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 11 8 9 12 13 17 18 6 8 22 7 9 23 10 24 25 10 26 27 28 29 30 31 32 33 13 34 35 14 36 37 38 39 15 16 19 40 20 41 42 43 44 45 46 47 21 48 21 49 50 1.4709 1.471 1.4578 1.4685 1.4685 1.4597 1.4588 1.4638 1.4637 1.5433 1.5474 1.0931 1.5432 1.5474 1.098 1.5286 1.0969 1.0972 1.5286 1.0973 1.0968 1.0946 1.0992 1.0993 1.0971 1.0964 1.0957 1.5257 1.096 1.0951 1.5056 1.0983 1.099 1.0984 1.093 1.388 1.3879 1.3948 1.0863 1.3949 1.0862 1.0959 1.0961 1.0957 1.0943 1.0972 1.0962 1.3948 1.086 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 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 4 4 5 8 8 9 13 13 17 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 10 10 24 5 5 5 10 10 26 2 2 2 4 4 28 2 2 2 5 5 30 6 6 6 7 7 32 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 11 11 38 12 12 15 14 14 19 14 14 20 3 3 3 42 42 43 3 3 3 45 45 46 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 5 11 11 9 12 12 17 18 18 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 10 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 15 16 16 19 40 40 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 21 49 49 20 50 50 109.4807 113.7224 113.7204 111.5611 111.379 111.3729 110.587 110.5928 110.3146 112.448 107.3839 112.163 112.7956 107.9079 103.8754 112.4558 107.3775 109.4444 112.7899 108.0925 106.486 113.9489 109.9791 109.1377 109.1155 108.5798 105.7479 113.9558 109.0728 109.9679 108.482 109.2392 105.7922 112.8112 111.0526 110.4696 105.7488 108.6042 107.9286 112.8062 110.0645 109.4694 108.6671 108.7503 106.9007 112.3731 109.6558 109.74 109.6741 109.7559 105.4065 110.1694 112.653 106.4009 110.2541 110.047 107.1887 111.8729 109.8553 111.3745 108.3509 109.6093 105.542 110.1631 111.4395 106.0576 110.3857 111.0129 107.6822 119.4889 119.5052 121.0059 119.4984 121.1098 119.3916 119.489 121.386 119.1194 110.6747 112.1627 110.5969 108.378 106.4568 108.3665 111.9679 110.2984 112.5607 104.6642 109.4698 107.4929 119.9993 120.0035 119.9972 120.005 120.0049 119.9899 120.0024 119.9998 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 1 1 1 8 8 8 22 22 22 1 1 1 6 6 6 22 22 22 1 1 1 9 9 9 23 23 23 1 1 1 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 34 34 34 35 35 35 2 2 36 36 37 37 12 12 16 16 12 12 15 15 14 14 40 40 14 14 41 41 15 15 48 48 16 16 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 22 6 8 22 7 9 23 7 9 23 13 34 35 13 34 35 4 28 29 4 28 29 5 30 31 5 30 31 14 36 37 14 36 37 11 38 39 11 38 39 42 43 44 42 43 44 45 46 47 45 46 47 10 24 25 10 24 25 10 24 25 2 28 29 2 28 29 2 28 29 10 26 27 10 26 27 10 26 27 2 30 31 2 30 31 2 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 3 38 39 3 38 39 3 38 39 15 16 15 16 15 16 19 40 19 40 20 41 20 41 21 48 21 48 21 49 21 49 20 50 20 50 19 50 19 50 59.9538 -64.7002 -178.2074 -68.474 166.872 53.3648 -59.9409 64.7066 179.909 68.488 -166.8645 -51.6621 -61.1255 62.4426 179.6135 172.6489 -63.783 53.3879 -50.5939 -169.1098 71.1702 -175.7286 65.7555 -53.9645 50.6014 -70.9477 171.8334 175.7396 54.1904 -63.0284 -59.9994 179.625 63.0573 174.7609 54.3853 -62.1824 -178.4506 58.6708 -58.2394 59.0491 -63.8294 179.2603 59.1781 -61.9922 176.9069 -178.1593 60.6704 -60.4305 -73.3005 170.5798 50.5323 164.0402 47.9206 -72.1269 -51.6049 -174.4756 69.9401 70.0157 -52.8551 -168.4394 -175.8309 61.2983 -54.286 57.2129 178.7811 -65.5989 -67.2307 54.3375 169.9575 176.1936 -62.2382 53.3819 51.576 -69.8001 174.6054 -70.0378 168.5861 52.9916 172.5048 51.1287 -64.4659 -57.2271 65.1099 -178.8668 67.2181 -170.445 -54.4216 -174.3812 -52.0442 63.9792 41.3242 163.5751 -81.0914 164.6652 -73.084 42.2496 -80.5293 41.7216 157.0551 -41.3114 -163.5519 81.0952 80.392 -41.8485 -157.2014 -164.737 73.0225 -42.3304 179.2478 -57.258 62.0733 54.2955 177.7897 -62.879 -63.7363 59.7579 179.0893 -89.977 89.9953 31.2722 -148.7554 145.9715 -34.0561 179.9944 0.134 0.0225 -179.8379 -179.9877 0.8842 -0.0158 -179.1439 -0.026 -179.9695 179.8368 -0.1067 0.0125 -179.8164 179.1606 -0.6683 0.0231 179.9806 179.9666 -0.0759 -0.0163 -179.9738 179.8126 -0.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 14857 LenP2D= 46520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00192 0.00326 0.00489 0.00569 0.00611 0.00833 0.00887 0.00916 0.00983 0.01127 0.01594 0.01630 0.02104 0.02146 0.02157 0.02158 0.02166 0.02174 0.02201 0.02250 0.02269 0.02345 0.02483 0.02986 0.03495 0.03997 0.04126 0.04175 0.04276 0.04557 0.04621 0.04713 0.04940 0.04992 0.05103 0.05385 0.05530 0.05591 0.05684 0.05717 0.05839 0.06202 0.06603 0.06919 0.07045 0.07063 0.07195 0.07325 0.07478 0.07514 0.08160 0.08332 0.08426 0.08991 0.09111 0.09253 0.09383 0.09481 0.09570 0.10066 0.10340 0.12052 0.12677 0.12822 0.13220 0.13719 0.15695 0.15924 0.15973 0.15980 0.15993 0.15999 0.16000 0.16002 0.16009 0.16021 0.16043 0.16149 0.16423 0.17451 0.17656 0.17994 0.18498 0.19305 0.21891 0.21992 0.22058 0.23103 0.23728 0.24572 0.25791 0.26154 0.26906 0.27203 0.28062 0.28701 0.28919 0.30075 0.30392 0.32246 0.33140 0.33290 0.33595 0.33769 0.33852 0.33863 0.33903 0.33937 0.34001 0.34002 0.34008 0.34030 0.34039 0.34052 0.34094 0.34115 0.34123 0.34147 0.34167 0.34277 0.34290 0.34330 0.34413 0.34475 0.34667 0.35014 0.35220 0.35266 0.35271 0.35275 0.35472 0.35586 0.36478 0.36633 0.36906 0.37675 0.41301 0.42487 0.42980 0.46305 0.46652 0.47521 0.49320 RFO step: Lambda=-1.05389739D-08. 1 2 0.00090647 0.00000061 0.00000040 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.82557 2.81794 2.79907 2.80633 2.80616 2.79557 2.80178 2.79112 2.79120 2.94822 2.92032 2.09326 2.94585 2.92372 2.09450 2.93429 2.09313 2.09620 2.93179 2.09745 2.09423 2.08926 2.11690 2.11661 2.09332 2.09421 2.08422 2.92229 2.10605 2.09150 2.88455 2.09697 2.11935 2.11651 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0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00003 0.00000 -0.00004 -0.00002 -0.00007 -0.00001 0.00003 0.00000 0.00005 2.82545 2.81785 2.79909 2.80626 2.80614 2.79547 2.80180 2.79115 2.79122 2.94826 2.92030 2.09328 2.94590 2.92369 2.09450 2.93430 2.09312 2.09619 2.93182 2.09744 2.09422 2.08925 2.11694 2.11663 2.09331 2.09422 2.08422 2.92225 2.10604 2.09149 2.88452 2.09697 2.11938 2.11651 2.09135 2.67979 2.67680 2.66799 2.07082 2.67282 2.07421 2.08773 2.11793 2.08858 2.08500 2.08790 2.11882 2.67494 2.07170 2.67129 2.07139 2.07112 1.89733 2.02068 2.02542 1.95537 1.96428 1.95092 1.95459 1.97457 1.94722 1.95657 1.87450 1.88415 1.99652 1.88801 1.85883 1.95433 1.87624 1.87725 2.00100 1.89178 1.85722 1.97390 1.91127 1.88657 1.92201 1.90911 1.85699 1.96680 1.87885 1.92053 1.91122 1.92192 1.86100 1.95458 1.89239 1.93497 1.92256 1.87499 1.88324 1.96082 1.94027 1.89160 1.86857 1.91675 1.88447 1.94953 1.91448 1.90159 1.91630 1.89821 1.88238 1.92951 1.98977 1.87625 1.88430 1.91767 1.86483 1.98358 1.86602 1.95184 1.89972 1.90207 1.85530 1.97027 1.96330 1.87672 1.89495 1.89164 1.86260 2.10575 2.10400 2.07260 2.10599 2.06796 2.10919 2.10788 2.08444 2.09086 1.91431 1.98131 1.91493 1.88353 1.88489 1.88217 1.92771 1.91030 1.97361 1.87812 1.88620 1.88501 2.09835 2.09208 2.09276 2.09581 2.09223 2.09512 2.08571 2.09922 2.09825 1.06242 -1.14489 3.14014 -1.25395 2.82193 0.82377 -1.07743 1.13535 3.12913 1.23644 -2.83396 -0.84018 -1.44338 0.68309 2.74667 2.58422 -1.57250 0.49108 -0.89670 -3.02162 1.19725 -3.11275 1.04551 -1.01881 0.88972 -1.20395 3.01081 3.11295 1.01928 -1.04915 -1.19308 2.99366 0.96963 2.87168 0.77523 -1.24880 -2.89969 1.23159 -0.81413 1.16465 -0.98726 -3.03298 0.98705 -1.12132 3.05481 -3.06266 1.11216 -0.99490 -1.05225 -3.11698 1.06395 3.00821 0.94348 -1.15878 -0.92971 -3.08033 1.18666 1.20983 -0.94079 -2.95699 -3.00515 1.12741 -0.88878 1.01603 3.12355 -1.11263 -1.16747 0.94005 2.98706 3.03105 -1.14462 0.90240 0.95745 -1.15180 3.10980 -1.18610 2.98784 0.96625 3.02547 0.91622 -1.10537 -1.00136 1.13346 -3.10802 1.18373 -2.96464 -0.92293 -3.00849 -0.87368 1.16804 0.77467 2.90354 -1.32276 2.91934 -1.23497 0.82192 -1.32893 0.79995 2.85683 -0.78588 -2.91370 1.31353 1.30476 -0.82306 -2.87901 -2.93745 1.21791 -0.83804 2.96745 -1.12638 0.89053 0.78002 2.96937 -1.29690 -1.24765 0.94170 2.95862 -0.71115 2.47511 1.36614 -1.73079 -2.90062 0.28563 -3.09312 0.05836 0.00461 -3.12710 3.08938 -0.05443 -0.00839 3.13098 0.00209 -3.14097 3.13357 -0.00949 0.00548 3.14122 -3.13388 0.00185 -0.00508 3.14066 3.13798 0.00053 0.00133 3.13878 -3.13439 0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006352 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855888e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 11 8 9 12 13 17 18 6 8 22 7 9 23 10 24 25 10 26 27 28 29 30 31 32 33 13 34 35 14 36 37 38 39 15 16 19 40 20 41 42 43 44 45 46 47 21 48 21 49 50 1.4952 1.4912 1.4812 1.485 1.485 1.4793 1.4826 1.477 1.477 1.5601 1.5454 1.1077 1.5589 1.5472 1.1084 1.5528 1.1076 1.1093 1.5514 1.1099 1.1082 1.1056 1.1202 1.1201 1.1077 1.1082 1.1029 1.5464 1.1145 1.1068 1.5264 1.1097 1.1215 1.12 1.1067 1.4181 1.4165 1.4119 1.0958 1.4144 1.0976 1.1048 1.1208 1.1052 1.1033 1.1049 1.1212 1.4155 1.0963 1.4136 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 8 8 9 13 13 17 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 10 10 24 5 5 5 10 10 26 2 2 2 4 4 28 2 2 2 5 5 30 6 6 6 7 7 32 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 11 11 38 12 12 15 14 14 19 14 14 20 3 3 3 42 42 43 3 3 3 45 45 46 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 5 11 11 9 12 12 17 18 18 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 10 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 15 16 16 19 40 40 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 21 49 49 20 50 50 108.7028 115.776 116.0418 112.034 112.5406 111.7757 111.9938 113.1343 111.5719 112.1031 107.4003 107.9506 114.3966 108.1744 106.5022 111.9759 107.5006 107.554 114.654 108.3906 106.4091 113.0978 109.5062 108.0926 110.1252 109.3834 106.3957 112.6905 107.6506 110.0386 109.5042 110.1195 106.6249 111.9927 108.4239 110.8631 110.1541 107.429 107.9034 112.3492 111.1695 108.3796 107.06 109.8215 107.972 111.6972 109.6934 108.9531 109.7975 108.7591 107.8515 110.556 114.0117 107.4976 107.9613 109.8698 106.8459 113.651 106.9141 111.8302 108.8463 108.9819 106.3016 112.888 112.4897 107.5283 108.5714 108.3848 106.7176 120.6494 120.5501 118.7522 120.6639 118.486 120.8476 120.7718 119.4316 119.7965 109.6824 113.5231 109.7163 107.9195 107.9937 107.8401 110.4501 109.4543 113.0807 107.6052 108.0707 108.003 120.2261 119.8675 119.9064 120.0817 119.8766 120.0408 119.5024 120.2767 120.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 1 1 1 8 8 8 22 22 22 1 1 1 6 6 6 22 22 22 1 1 1 9 9 9 23 23 23 1 1 1 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 34 34 34 35 35 35 2 2 36 36 37 37 12 12 16 16 12 12 15 15 14 14 40 40 14 14 41 41 15 15 48 48 16 16 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 22 6 8 22 7 9 23 7 9 23 13 34 35 13 34 35 4 28 29 4 28 29 5 30 31 5 30 31 14 36 37 14 36 37 11 38 39 11 38 39 42 43 44 42 43 44 45 46 47 45 46 47 10 24 25 10 24 25 10 24 25 2 28 29 2 28 29 2 28 29 10 26 27 10 26 27 10 26 27 2 30 31 2 30 31 2 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 3 38 39 3 38 39 3 38 39 15 16 15 16 15 16 19 40 19 40 20 41 20 41 21 48 21 48 21 49 21 49 20 50 20 50 19 50 19 60.8729 -65.6018 179.9146 -71.8299 161.6955 47.2119 -61.7335 65.057 179.2879 70.829 -162.3805 -48.1496 -82.6677 39.1754 157.4099 148.113 -90.0439 28.1906 -51.3688 -173.1178 68.6064 -178.3304 59.9205 -58.3553 50.9698 -68.9886 172.4996 178.3423 58.3839 -60.1278 -68.3706 171.512 55.5443 164.53 44.4126 -71.555 -166.0955 70.6102 -46.5996 66.7645 -56.5298 -173.7397 56.5736 -64.2299 175.044 -175.4507 63.7457 -56.9803 -60.2817 -178.5799 60.9677 172.3565 54.0583 -66.3941 -53.273 -176.4971 67.9867 69.316 -53.9081 -169.4244 -172.1829 64.593 -50.9232 58.2142 178.9653 -63.748 -66.8936 53.8575 171.1441 173.6623 -65.5865 51.7001 54.8626 -65.9882 178.1858 -67.9584 171.1909 55.3648 173.3461 52.4954 -63.3307 -57.3766 64.94 -178.0792 67.8249 -169.8585 -52.8777 -172.3708 -50.0542 66.9267 44.3873 166.3645 -75.7844 167.2686 -70.7542 47.0969 -76.1406 45.8366 163.6877 -45.029 -166.9464 75.2564 74.7562 -47.1611 -164.9583 -168.3072 69.7754 -48.0218 170.0488 -64.5106 51.0487 44.7091 170.1497 -74.291 -71.464 53.9765 169.5359 -40.7154 141.8442 78.3032 -99.1372 -166.162 16.3976 -177.2219 3.3435 0.2639 -179.1707 177.0082 -3.1171 -0.4801 179.3946 0.1195 -179.9657 179.5407 -0.5445 0.3134 179.9782 -179.5609 0.104 -0.2909 179.9489 179.7943 0.0341 0.0765 179.8368 -179.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877287 0.000000 3.728561 6.519704 0.000000 1.470915 2.512504 4.270267 0.000000 1.471004 2.512458 4.896114 2.402208 0.000000 2.505803 3.120111 4.788302 1.543314 2.912627 0.000000 2.505919 3.119777 5.384860 2.912629 1.543230 2.540044 0.000000 2.432680 1.468490 5.631972 1.547356 2.868485 2.574219 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2.367742 5.099850 5.145892 4.307831 3.799341 3.826083 2.706198 0.000000 3.419600 2.114120 7.082951 3.867835 2.187033 4.314304 2.816336 3.404130 1.107738 3.539217 4.664382 2.689359 5.760044 4.005822 4.412794 5.207427 8.208439 7.397474 5.809355 6.437023 6.694567 4.900666 2.519364 4.965817 5.134637 3.781571 2.591657 4.206734 3.823018 1.802024 0.000000 3.945794 4.085186 6.592026 3.535687 3.531140 2.190652 2.190833 4.279958 4.265577 1.108211 4.432138 5.340749 5.816603 5.671853 4.982060 7.026569 7.826407 7.118805 5.880884 7.695708 7.202386 4.332169 4.336002 2.603582 2.434414 2.444628 2.597439 4.484675 5.317624 5.306936 4.451257 0.000000 3.537540 2.510375 6.940516 2.962764 2.946528 2.177148 2.173467 3.050213 3.020532 1.102923 4.571174 3.611304 5.843443 3.932838 3.355728 5.318434 8.077641 7.580239 4.449830 6.073662 5.717444 3.950051 3.934228 2.438515 3.077765 3.078796 2.439598 3.230633 4.127172 4.104995 3.174272 1.787162 0.000000 2.186202 4.828278 2.648793 2.721371 3.088433 2.846460 3.204672 4.210900 4.461879 3.525482 1.114474 6.267032 2.167107 7.108673 7.129607 8.220089 3.975049 3.263075 8.242393 9.207837 9.222171 2.784258 3.388842 3.798336 2.230794 2.701097 4.250463 4.894429 4.562007 4.821400 5.255840 3.956142 4.487830 0.000000 2.098739 4.815810 2.879463 3.409362 2.551569 3.945308 3.171884 4.549387 3.942400 4.160996 1.106774 6.149299 2.186267 7.297112 7.550603 8.406111 4.278317 2.864991 8.824067 9.571597 9.762733 3.728911 2.247296 5.013738 3.696162 2.706419 3.979912 5.496721 4.685956 4.041995 4.624012 4.760550 4.975491 1.783794 0.000000 4.765653 2.091659 8.490907 4.598257 4.028283 5.134948 4.618645 3.393044 2.544433 4.653369 6.220870 1.109668 7.051055 2.157707 2.978657 3.127826 9.390611 9.080169 4.254895 4.362455 4.820903 5.471475 4.620515 5.346079 6.180662 5.699914 4.499004 3.727058 3.689466 2.842882 2.304767 5.576536 3.849707 6.788806 6.473974 0.000000 4.437036 2.163369 7.816859 4.164157 4.240360 5.136791 5.216216 2.725596 2.840098 5.184153 5.879177 1.121511 6.338265 2.168285 3.458226 2.636122 8.482878 8.569364 4.621965 4.045901 4.861228 4.751745 4.856938 5.292906 6.135743 6.201030 5.440534 3.048963 2.512537 2.650370 3.230599 6.230896 4.573856 6.559947 6.309416 1.785441 0.000000 2.766809 5.275330 2.173252 3.744575 3.898189 4.933417 5.047554 4.544943 4.683157 5.687510 2.179228 6.330942 1.120011 7.443884 8.025141 8.224157 2.842134 2.751786 9.236087 9.414399 9.877625 3.501713 3.774025 5.757888 4.814556 4.920889 5.927907 5.436302 4.116896 4.289249 5.634656 6.494366 6.297505 3.084985 2.471021 6.897980 6.086074 0.000000 2.651398 5.021761 2.100316 2.895230 4.120250 3.968193 4.975392 3.909597 4.905723 5.120211 2.166952 6.154134 1.106692 6.962323 7.363147 7.717665 2.572115 3.398568 8.416593 8.733917 9.055713 2.208461 4.443137 4.577776 3.749154 4.895921 6.018472 4.532753 3.641491 4.791033 5.961986 5.854610 5.753900 2.576368 3.081656 6.923118 6.034531 1.786699 0.000000 5.076743 2.678786 8.639390 4.191337 4.608987 3.861266 4.355710 3.366367 3.867697 3.410237 6.379607 2.742104 7.381310 2.166585 1.095824 3.425967 9.570096 9.450839 2.186499 3.918133 3.449442 4.996438 5.598314 3.538228 4.922507 5.370051 4.413928 2.995155 4.292641 4.734493 3.890847 3.963763 2.358108 6.461359 6.902907 3.026045 3.798477 7.681796 7.049438 0.000000 6.491270 4.041745 9.679749 5.824349 6.441427 6.600570 7.197181 4.281410 5.096814 6.782638 7.913878 2.755845 8.239394 2.176987 3.434441 1.097626 10.159147 10.610113 3.917240 2.179040 3.442947 6.199509 7.171264 6.375645 7.644193 8.220933 7.403186 3.966945 4.104409 5.024931 5.373082 7.708985 5.991252 8.467178 8.493850 3.297752 2.376134 8.063522 7.708156 4.330678 0.000000 4.908399 7.311283 2.121613 5.075409 6.339480 5.886046 7.053435 6.105766 7.212680 7.143977 4.035745 8.398113 2.679062 9.104541 9.473261 9.735748 1.104783 3.397045 10.404799 10.649925 10.966122 4.202496 6.529950 6.350486 5.378863 6.755527 8.115950 6.557580 5.768166 7.037590 8.257237 7.701541 7.876485 4.102434 4.723813 9.210176 8.202551 3.195258 2.317107 9.194111 9.682445 0.000000 5.239727 7.766527 2.181508 5.840984 6.516004 6.844376 7.448571 6.757586 7.366391 7.883466 4.294247 8.790122 2.804601 9.726021 10.267115 10.352370 1.120755 2.789600 11.334643 11.417040 11.879214 5.175377 6.417402 7.492289 6.423427 7.116264 8.412025 7.418652 6.259949 6.978307 8.351311 8.527352 8.605720 4.686318 4.628855 9.480121 8.465701 2.739620 2.978614 9.983405 10.153892 1.799603 0.000000 5.832592 8.528051 2.122379 6.293018 7.106358 6.938051 7.709653 7.477600 8.191077 8.015613 4.623856 9.711408 3.406898 10.542746 10.868803 11.278502 1.105231 2.671661 11.868177 12.250164 12.530098 5.583259 7.074763 7.543755 6.259713 7.182935 8.716544 8.041130 7.207262 8.018381 9.150882 8.450578 8.879136 4.594315 4.977893 10.415874 9.558151 3.848708 3.586126 10.472617 11.229480 1.787867 1.799056 0.000000 4.150588 6.998924 2.130209 5.235931 4.796226 5.642720 5.194940 6.524640 6.177768 6.053276 2.737560 8.329148 2.740148 9.433141 9.662369 10.484072 3.399545 1.103340 10.875244 11.616937 11.800098 5.188766 4.393422 6.624542 5.032779 4.435875 5.969855 7.382672 6.544665 6.168283 6.851058 6.421037 6.998179 2.830886 2.248443 8.702891 8.406144 3.101882 3.757350 9.012480 10.532374 4.228896 3.823701 3.650251 0.000000 5.479823 8.368040 2.118830 6.366349 6.375402 6.835472 6.826692 7.667036 7.681454 7.501605 4.044878 9.662750 3.417170 10.695526 10.961197 11.639317 2.644806 1.104874 12.106459 12.729331 12.950015 6.035132 6.053265 7.691487 6.115519 6.083814 7.674364 8.432755 7.557283 7.577696 8.452931 7.840954 8.459891 4.027322 3.863353 10.149550 9.636533 3.770760 4.209386 10.384802 11.636069 3.644426 3.075867 2.393246 1.782001 0.000000 4.744047 7.514608 2.176526 5.876158 5.551831 6.668334 6.351613 6.939899 6.672007 7.231999 3.534016 8.678064 2.793447 9.856322 10.316533 10.739369 2.804585 1.121228 11.552425 11.936629 12.315421 5.668101 5.067354 7.599151 6.208339 5.799311 7.125877 7.837915 6.662743 6.359728 7.429709 7.783915 8.055451 4.011035 3.179978 9.098527 8.519235 2.604937 3.756905 9.817820 10.608402 3.819860 2.688736 3.143815 1.800551 1.801015 0.000000 7.333599 5.022856 10.616769 6.186949 7.063847 5.692667 6.704397 5.342097 6.338817 5.499579 8.562300 4.733756 9.430953 3.449479 2.176421 3.915926 11.398130 11.582841 1.096298 3.438223 2.180133 6.728180 8.088603 4.955611 6.631337 7.627171 6.772287 4.552512 6.151543 7.115293 6.369952 5.750524 4.555254 8.502105 9.212391 5.060808 5.588989 9.817414 8.912659 2.519732 5.013524 10.848667 11.871987 12.261174 11.211613 12.451809 12.028501 0.000000 8.370195 5.859050 11.473894 7.388523 8.370812 7.815634 8.818203 5.956097 7.148793 8.040631 9.754767 4.733454 10.110364 3.450816 3.918538 2.178670 11.890675 12.540808 3.439275 1.096133 2.179715 7.660789 9.241410 7.261955 8.843446 9.844246 9.009873 5.240208 6.013016 7.302146 7.363467 8.766944 7.149764 10.108628 10.452702 5.219868 4.725772 10.110404 9.436230 5.014206 2.505851 11.259710 12.007473 12.908051 12.461314 13.507765 12.674414 4.346841 0.000000 8.720252 6.235944 11.890102 7.542992 8.627277 7.457387 8.629837 6.379097 7.638626 7.541829 10.033892 5.469098 10.627536 3.943659 3.445208 3.444446 12.448543 12.973360 2.183856 2.181525 1.095991 7.889028 9.621993 6.691506 8.431876 9.610272 8.765949 5.481304 6.839768 8.134431 7.759624 7.986046 6.605860 10.131707 10.761953 5.892075 5.936327 10.867973 9.961509 4.358032 4.349205 11.787938 12.780462 13.377976 12.763396 13.875827 13.303142 2.514687 2.513983 0.000000 0.6757529 0.1261154 0.1202662 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= 257 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 14646 LenP2D= 45673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.02D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -865.909584256190 -866.032890105880 -0.123305849690 -866.289749735502 -0.256859629622 -866.294562730013 -0.004812994511 -866.300882479899 -0.006319749886 -866.301194898381 -0.000312418482 -866.301242657181 -0.000047758800 -866.301247379765 -0.000004722584 -866.301362058449 -0.000114678684 -866.301362743955 -0.000000685506 -866.301362665294 0.000000078661 -866.301362825905 -0.000000160611 -866.301362833566 -0.000000007662 -866.301362833965 -0.000000000398 -866.301362833996 -0.000000000031 -866.301362833977 0.000000000020 -866.301362834 16 8.630663346189e+02 -5.515092131972e+03 2.034747847033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645375. IVT= 237874 IEndB= 237874 NGot= 2818572288 MDV= 2168659334 LenX= 2168659334 LenY= 2168587069 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80208480e-01 7.83697662e-02 -2.52434357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003911629 0.006847492 -0.005342056 0.002742378 -0.003293376 0.010215019 0.010986347 -0.001147183 0.004090347 -0.022945917 -0.004661368 -0.002894628 -0.015644583 -0.001792955 -0.002760676 0.000210783 0.003669030 0.005110508 0.002047303 -0.006473499 0.001442407 0.009264159 -0.001644305 0.014137568 0.004940700 -0.006146857 0.004361145 -0.009100676 -0.003371874 0.003127849 -0.003620856 0.003582595 -0.008348259 -0.009280702 -0.005890547 0.000965067 0.003945023 -0.005958110 0.012195061 0.016649686 -0.014196469 -0.016511514 -0.008058874 -0.007368289 0.008289415 -0.003791081 0.014889356 -0.002631350 0.002931734 0.000759674 0.010102967 0.014684027 -0.005151656 0.008266750 -0.007809489 -0.006463554 0.008189753 -0.000843856 0.012916627 -0.000884818 -0.009110129 0.007283784 0.006902533 0.006804424 0.005091219 -0.002260225 0.005299720 -0.000805439 -0.004598650 -0.004345699 0.004954213 0.002761135 0.007746721 0.002797381 0.002278353 0.008145603 -0.001353408 0.000350132 -0.002326502 -0.006435291 -0.002402361 -0.008380716 0.000994385 0.000966277 0.003687226 0.007747338 -0.010525922 0.005515484 0.004554012 -0.012066371 -0.004549703 -0.005896233 0.000371128 0.003503999 -0.002887711 0.007188427 -0.004857617 0.001380979 -0.004218232 0.006453101 -0.001063195 0.011445973 0.003991007 -0.003250608 -0.004055875 0.001591493 -0.007486330 0.000338160 0.003881183 0.008233897 -0.012522402 -0.004510222 0.002415173 -0.013691736 -0.006146218 0.003316019 0.003921294 0.002507408 -0.006468767 -0.000963692 0.005005100 0.000751025 -0.004815110 -0.005346700 0.002607270 0.003013047 -0.000013025 0.008222620 -0.013104352 0.005987784 -0.000920379 0.000855084 -0.004085257 -0.005108664 -0.000220001 0.004978214 0.003851019 0.001713433 -0.002413770 0.001089946 -0.014730383 -0.004763508 -0.003080820 0.004055006 -0.000592453 0.006867569 -0.000464327 -0.004874682 0.003494266 0.003359100 0.022945917 0.006797342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.323301541460 -866.323315422105 -0.000013880644 -866.323315377559 0.000000044546 -866.323315509739 -0.000000132180 -866.323315511831 -0.000000002092 -866.323315512787 -0.000000000956 -866.323315512817 -0.000000000030 -866.323315512792 0.000000000025 -866.323315513 8 8.616946437188e+02 -5.444676049020e+03 2.000410103651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645375. IVT= 237874 IEndB= 237874 NGot= 2818572288 MDV= 2168659334 LenX= 2168659334 LenY= 2168587069 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983257 -13.982689 -13.975685 -9.919706 -9.919550 -9.917611 -9.910608 -9.908550 -9.907897 -9.906754 -9.905794 -9.904756 -9.904659 -9.901925 -9.900931 -9.900632 -9.899540 -9.895218 -9.881848 -9.880431 -9.876733 -0.853808 -0.829131 -0.814685 -0.768736 -0.706448 -0.698799 -0.687659 -0.667585 -0.661475 -0.630295 -0.624589 -0.609571 -0.585559 -0.553322 -0.542860 -0.539686 -0.527428 -0.510301 -0.505508 -0.458680 -0.450318 -0.437040 -0.423358 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22.691213 22.692956 22.702483 22.714422 22.788153 31.529978 31.561221 31.581566 22.048825 22.050283 22.048569 15.958525 15.957109 15.958459 15.957317 15.957734 15.955208 15.957889 15.957098 15.957699 15.957862 15.955962 15.955858 15.956291 15.954986 15.954286 15.957765 15.957817 15.958056 1.619701 1.740517 1.776603 1.506411 1.445162 1.435307 1.535744 1.600465 1.512443 1.416593 1.562580 1.447992 1.552011 1.492512 1.392341 1.427745 1.433315 1.420355 1.426887 1.047982 1.121031 1.181929 1.082484 1.174552 1.126964 1.229238 1.161508 1.292792 1.131714 1.159277 1.180581 1.144578 1.188569 1.130704 1.220398 1.320653 1.204345 1.128426 1.032738 1.219648 1.229844 1.174909 1.099775 1.290457 1.281245 1.366378 1.364312 1.313024 1.319017 1.370127 1.261566 1.399158 1.353216 1.128730 1.192017 1.692897 1.648452 1.763800 1.365828 1.399190 1.336353 1.105329 1.098083 1.339205 1.298311 1.187578 1.392048 1.293685 1.187241 1.157749 1.347513 1.158470 1.381887 1.214788 1.182019 1.288879 1.199179 1.224875 1.187521 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2.805904 2.870906 2.886748 2.701249 2.706009 2.751293 2.760790 2.679790 2.880494 2.789477 2.615358 2.622988 2.678756 2.695181 2.651453 2.682635 2.728811 2.765272 2.712026 2.691510 2.679674 2.710245 2.795171 2.856050 2.908903 2.825748 2.849232 3.076373 3.366945 2.903098 2.926931 3.225158 3.366380 3.343134 3.869995 3.948788 57.407271 57.412824 57.393750 57.410408 57.406270 57.412478 57.406788 57.397776 57.400507 57.404349 57.386287 57.387874 57.393940 57.386828 57.385694 57.387369 57.394129 57.381695 80.072468 80.072823 80.070914 8.616946437188D+02 PT7265.400S Mon May 1 03:56:33 2017 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.076541 -0.058018 -0.048067 -0.123814 -0.126492 -0.449455 -0.444730 -0.411568 -0.419320 -0.416590 -0.406502 -0.528097 -0.402812 0.484934 -0.420012 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0.95490 0.97007 0.97776 0.98512 0.99547 1.01245 1.01767 1.01989 1.03564 1.04273 1.05121 1.05896 1.06630 1.07227 1.08239 1.08487 1.09263 1.11843 1.13060 1.13765 1.14457 1.15005 1.17104 1.17743 1.18683 1.19037 1.21013 1.21674 1.22550 1.26116 1.26241 1.30177 1.31600 1.32120 1.35875 1.37970 1.41431 1.42792 1.48009 1.51269 1.52763 1.57541 1.60265 1.64083 22.33715 22.48805 22.52483 22.54619 22.56284 22.57695 22.58319 22.59985 22.60101 22.63581 22.65342 22.67309 22.67698 22.69121 22.69296 22.70248 22.71442 22.78815 31.52998 31.56122 31.58157 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15936 0.83090 0.82273 0.76929 0.88994 0.99024 1.13907 0.04759 0.13953 0.30809 1.15939 0.83087 0.82894 0.75736 0.91988 0.99410 1.09946 0.10054 0.13620 0.28563 1.15940 0.83095 0.83310 0.72516 0.89521 0.90000 1.21314 0.06531 0.04586 0.40954 1.17437 0.81401 0.72796 0.60689 0.85162 0.89202 0.84067 0.03572 0.10893 0.05877 1.17438 0.81400 0.72785 0.61261 0.88419 0.80988 0.88665 0.11193 0.05892 0.07886 1.17429 0.81423 0.72151 0.63406 0.91115 0.86910 0.87527 0.19461 0.08373 0.14991 1.17430 0.81422 0.72212 0.63504 0.90191 0.88584 0.86694 0.16404 0.17046 0.07189 1.17433 0.81411 0.72924 0.65957 0.89256 0.82781 0.91256 0.07212 0.12133 0.18035 1.17434 0.81411 0.73047 0.64481 0.85908 0.88938 0.87997 0.07755 0.16010 0.16044 1.17429 0.81422 0.72187 0.63645 0.91261 0.85556 0.88724 0.17960 0.07996 0.13185 1.17433 0.81415 0.73264 0.63490 0.79360 0.90634 0.93311 0.06211 0.12352 0.20110 1.17431 0.81411 0.72950 0.67945 0.82647 0.94260 0.87568 0.05620 0.22147 0.15600 1.17438 0.81412 0.73379 0.62277 0.80341 0.90692 0.90702 0.05888 0.12311 0.22103 1.17442 0.81395 0.75700 0.40143 0.85512 0.83572 0.88555 -0.01992 -0.01838 -0.14261 1.17438 0.81398 0.75152 0.55893 0.87517 0.84860 0.88892 0.12531 0.23508 0.09944 1.17439 0.81406 0.75105 0.55622 0.86793 0.84242 0.90154 0.13830 0.18032 0.22527 1.17431 0.81432 0.73484 0.68078 0.92818 0.81151 0.93088 0.21737 0.10408 0.21614 1.17430 0.81434 0.73374 0.69120 0.88101 0.88143 0.91223 0.16630 0.16189 0.20460 1.17442 0.81414 0.75464 0.52582 0.86197 0.83641 0.90487 0.06023 0.12294 0.17791 1.17442 0.81415 0.75518 0.52033 0.86858 0.84705 0.88666 0.13360 0.19855 0.02421 1.17442 0.81417 0.75473 0.53478 0.87566 0.83727 0.88929 0.16978 0.12455 0.07156 0.51946 0.28317 0.51916 0.27441 0.51339 0.28842 0.51525 0.28576 0.51579 0.28300 0.51368 0.29350 0.51527 0.26506 0.51047 0.29365 0.51093 0.29715 0.51618 0.28174 0.51583 0.29017 0.51358 0.25559 0.51265 0.28490 0.51837 0.27116 0.51255 0.27003 0.51118 0.29706 0.50998 0.29920 0.51722 0.27308 0.51351 0.23323 0.51636 0.25169 0.51393 0.26161 0.50887 0.30482 0.51336 0.26728 0.51602 0.25168 0.51332 0.26762 0.50808 0.30670 0.51643 0.25972 0.51642 0.26009 0.51613 0.25773 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096746 -0.112365 -0.077669 -0.110956 -0.159282 -0.427846 -0.406769 -0.383986 -0.390257 -0.393663 -0.375792 -0.475786 -0.365422 0.457724 -0.371326 -0.451502 -0.612408 -0.621052 -0.233345 -0.222732 -0.246222 0.197372 0.206426 0.198186 0.198984 0.201214 0.192820 0.219673 0.195884 0.191921 0.202087 0.193994 0.230824 0.202453 0.210466 0.217417 0.191753 0.190819 0.209698 0.253260 0.231949 0.224466 0.186310 0.219364 0.232301 0.219063 0.185224 0.223850 0.223490 0.226134 0.00000 2.70284756e-01 -3.13458090e-02 -3.04277036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6870 -0.0797 -0.7734 1.0375 -124.4125 -125.0890 -127.2902 -3.4308 -3.9902 -0.4457 1.1847 0.5082 -1.6930 -3.4308 -3.9902 -0.4457 -15.5240 -5.8739 -4.8731 -10.3368 32.3628 -2.8277 -40.4945 -4.6096 -7.9196 6.9770 -9864.0588 -1467.1680 -971.3197 -162.3503 -194.9851 28.9549 70.6918 -0.2265 46.8378 -1869.3065 -1867.8612 -400.4024 -11.6649 37.6349 -9.4237 0 -866.3233155 3.97E-9 1.038E-5 0.8808298,0.3778501,-1.2586799,-2.5506995,-2.9666435,-0.3313462 C01 [X(C18H29N3)] 0.2702848 -0.0313458 -0.304277 @ -0.000030406 -0.000017778 0.000035379 -0.000004338 0.000022249 -0.000010395 -0.000008538 -0.000009681 0.000010335 0.000019388 -0.000008010 -0.000035874 0.000012250 0.000036619 -0.000032699 -0.000001632 -0.000003413 0.000018569 0.000003779 -0.000023478 -0.000001054 -0.000007370 -0.000019892 0.000013320 0.000000575 -0.000003966 0.000002072 -0.000009826 -0.000004959 -0.000007433 0.000006477 0.000005812 -0.000018147 0.000005252 -0.000001098 0.000025829 -0.000007882 -0.000000864 -0.000004892 0.000018225 -0.000007680 0.000001921 -0.000014365 0.000006223 0.000004113 -0.000013846 0.000012665 0.000015751 0.000009567 0.000011495 0.000010518 0.000012186 -0.000012137 -0.000001267 0.000007737 -0.000006725 -0.000003472 0.000003055 0.000000299 0.000010955 0.000002970 0.000003328 0.000004143 0.000000737 -0.000001272 0.000008549 -0.000002437 0.000001414 -0.000007135 0.000000701 -0.000015766 -0.000001507 0.000000984 -0.000009899 -0.000007212 -0.000002212 0.000000299 -0.000015607 -0.000004175 0.000002402 -0.000013810 0.000001402 0.000000571 -0.000000168 0.000004087 0.000012443 0.000001504 -0.000000053 0.000012220 -0.000005125 -0.000001106 0.000011525 -0.000009560 0.000003835 -0.000008643 -0.000011396 0.000001901 -0.000002513 -0.000010162 -0.000004532 -0.000003417 -0.000004922 -0.000000864 -0.000000005 0.000000165 -0.000000071 0.000009585 -0.000004485 -0.000004082 0.000014599 -0.000002144 -0.000001272 0.000004942 0.000004590 0.000001677 -0.000000267 0.000009632 0.000001204 -0.000004723 -0.000001922 0.000003643 0.000008218 0.000008365 -0.000000523 -0.000006533 0.000005312 0.000000066 0.000001041 0.000007466 -0.000000012 -0.000006029 0.000005679 -0.000001930 0.000002638 -0.000008872 -0.000004224 0.000002430 -0.000005314 -0.000001954 0.000003573 -0.000003570 0.000002588 -0.000006641 0.000001011 0.000001393 0.000004486 0.000013292 0.000001968 -0.000005687 0.000009673 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000031913 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5561.inp" -scrdir="/scratch/" chk=000031913-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031913 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000116 0.092221 0.024501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.2479942446 268 620 268 79 79 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890960 0.000000 3.808810 6.617941 0.000000 1.495225 2.512446 4.486104 0.000000 1.491192 2.519133 5.007765 2.426783 0.000000 2.534802 3.149492 5.166304 1.560132 2.941538 0.000000 2.528547 3.170767 5.636149 2.946082 1.558877 2.568900 0.000000 2.450685 1.485045 5.734769 1.545369 2.894930 2.610344 3.636408 0.000000 2.450499 1.484954 6.163979 2.890350 1.547166 3.616420 2.614566 2.462733 0.000000 3.009309 3.024579 6.080917 2.597265 2.589004 1.552760 1.551438 3.237794 3.220349 0.000000 1.481202 4.359423 2.524486 2.521076 2.521312 3.177910 3.165765 3.802119 3.806122 3.764356 0.000000 4.243243 1.479350 7.872977 3.841300 3.839286 4.511804 4.526685 2.465390 2.454271 4.352093 5.724386 0.000000 2.488746 5.216510 1.482635 3.250260 3.789757 4.221466 4.661788 4.358070 4.786674 5.116657 1.546408 6.423383 0.000000 5.283298 2.515998 8.805841 4.494007 5.023980 4.887077 5.423539 3.082742 3.815292 4.831560 6.733264 1.526436 7.401143 0.000000 5.595654 2.983305 9.113582 4.635706 5.267383 4.560133 5.255002 3.524716 4.321269 4.357005 6.963443 2.558890 7.800482 1.418080 0.000000 6.357310 3.740196 9.676337 5.532900 6.248345 6.071138 6.782772 4.036308 4.978573 6.186198 7.791612 2.556278 8.261586 1.416506 2.439245 0.000000 4.909335 7.537490 1.476997 5.381962 6.231466 6.188729 6.967896 6.480730 7.219536 7.282264 3.827266 8.675218 2.453560 9.528720 9.922880 10.239286 0.000000 4.464329 7.340182 1.477038 5.451668 5.352870 6.044317 5.933314 6.690165 6.615764 6.673619 3.073548 8.610816 2.469944 9.688035 10.007337 10.633138 2.442818 0.000000 6.855463 4.360987 10.215481 5.751805 6.619132 5.532127 6.496158 4.695687 5.728355 5.425964 8.170275 3.858740 8.951152 2.458953 1.411854 2.819637 10.949106 11.191352 0.000000 7.495312 4.914262 10.726182 6.502371 7.428299 6.837524 7.789113 5.096129 6.243039 6.986034 8.892181 3.859886 9.361103 2.461111 2.822424 1.414397 11.242168 11.759758 2.443914 0.000000 7.716690 5.169009 10.977978 6.601330 7.592085 6.608757 7.670224 5.376306 6.561845 6.666356 9.065291 4.373201 9.677790 2.847668 2.451357 2.450122 11.576426 12.020761 1.415513 1.413595 0.000000 2.117456 3.430585 4.013268 1.107707 3.382383 2.176946 3.941931 2.141885 3.867598 3.528490 2.670947 4.600398 2.890270 5.119434 5.309124 5.973386 4.674718 5.199628 6.287924 6.863890 7.007464 0.000000 2.109289 3.433885 4.968538 3.380582 1.108364 3.944243 2.179171 3.864660 2.142672 3.525733 2.672197 4.590174 3.861711 5.906880 6.245734 7.084929 6.239035 5.018938 7.623728 8.329549 8.569115 4.205878 0.000000 3.479891 3.476573 5.941374 2.194289 3.912046 1.107638 3.517315 2.817048 4.303270 2.195784 4.172462 4.626462 5.029301 4.647223 4.132956 5.732832 6.809899 6.948441 4.881577 6.300256 5.934252 2.536271 4.965492 0.000000 2.832520 4.171804 4.584492 2.177006 3.434135 1.109260 2.944942 3.532212 4.426744 2.187423 2.919831 5.572938 3.923225 5.986883 5.642399 7.142300 5.638254 5.443635 6.550136 7.885360 7.627612 2.425581 4.262499 1.775090 0.000000 2.803568 4.181736 5.147059 3.414601 2.170548 2.934749 1.109923 4.424900 3.534246 2.188320 2.879366 5.580149 4.424518 6.482658 6.286910 7.825356 6.559636 5.281967 7.482957 8.820420 8.674705 4.229987 2.431214 3.957556 2.885185 0.000000 3.479569 3.525436 6.623124 3.927165 2.200490 3.519686 1.108216 4.344281 2.841493 2.194978 4.158271 4.668665 5.650956 5.578145 5.360982 6.967115 7.981280 6.782649 6.600426 7.964849 7.811190 4.973430 2.538394 4.341331 3.962614 1.778738 0.000000 3.421614 2.113170 6.439330 2.188113 3.876581 2.822235 4.346855 1.105590 3.403140 3.575150 4.661591 2.701472 5.146685 2.718930 2.967326 3.544012 7.077623 7.512601 3.920962 4.379290 4.541936 2.513132 4.902088 2.576599 3.777678 5.145503 5.021804 0.000000 2.692362 2.155264 5.580427 2.163351 3.348959 3.541069 4.417495 1.120217 2.810370 4.256836 3.951336 2.733072 4.150514 3.490078 4.259789 4.144074 6.149621 6.558562 5.384752 5.298262 5.834858 2.384047 4.115996 3.789196 4.315718 5.129849 5.126299 1.799633 0.000000 2.698320 2.158916 6.066980 3.356196 2.159872 4.410095 3.538549 2.817893 1.120063 4.244825 3.960808 2.723753 4.645509 4.211429 5.001376 5.148434 6.999996 6.479719 6.388931 6.508060 7.041882 4.136597 2.367742 5.099850 5.145892 4.307831 3.799341 3.826082 2.706197 0.000000 3.419600 2.114120 7.082951 3.867835 2.187033 4.314305 2.816336 3.404130 1.107738 3.539217 4.664382 2.689359 5.760044 4.005822 4.412794 5.207427 8.208440 7.397474 5.809355 6.437023 6.694567 4.900666 2.519364 4.965817 5.134637 3.781571 2.591657 4.206734 3.823018 1.802024 0.000000 3.945794 4.085186 6.592026 3.535687 3.531140 2.190652 2.190832 4.279958 4.265577 1.108211 4.432138 5.340749 5.816604 5.671853 4.982059 7.026568 7.826407 7.118805 5.880884 7.695708 7.202386 4.332169 4.336002 2.603583 2.434414 2.444628 2.597439 4.484675 5.317624 5.306936 4.451257 0.000000 3.537540 2.510374 6.940515 2.962764 2.946528 2.177147 2.173467 3.050212 3.020533 1.102923 4.571174 3.611304 5.843444 3.932837 3.355728 5.318434 8.077641 7.580239 4.449830 6.073661 5.717444 3.950050 3.934229 2.438514 3.077764 3.078796 2.439599 3.230632 4.127172 4.104995 3.174272 1.787162 0.000000 2.186202 4.828278 2.648792 2.721371 3.088433 2.846460 3.204672 4.210901 4.461879 3.525483 1.114474 6.267032 2.167107 7.108673 7.129607 8.220089 3.975049 3.263075 8.242394 9.207837 9.222172 2.784257 3.388842 3.798337 2.230795 2.701098 4.250462 4.894429 4.562007 4.821401 5.255841 3.956143 4.487830 0.000000 2.098740 4.815811 2.879463 3.409362 2.551570 3.945308 3.171884 4.549387 3.942400 4.160996 1.106774 6.149300 2.186267 7.297111 7.550603 8.406111 4.278317 2.864990 8.824067 9.571597 9.762733 3.728911 2.247296 5.013737 3.696162 2.706420 3.979912 5.496721 4.685956 4.041995 4.624013 4.760550 4.975492 1.783793 0.000000 4.765653 2.091660 8.490908 4.598258 4.028284 5.134949 4.618645 3.393044 2.544433 4.653369 6.220871 1.109669 7.051056 2.157707 2.978657 3.127826 9.390611 9.080170 4.254895 4.362454 4.820903 5.471475 4.620516 5.346080 6.180663 5.699914 4.499005 3.727058 3.689467 2.842882 2.304767 5.576536 3.849708 6.788807 6.473975 0.000000 4.437036 2.163369 7.816859 4.164157 4.240360 5.136791 5.216216 2.725596 2.840097 5.184153 5.879177 1.121511 6.338266 2.168285 3.458226 2.636121 8.482878 8.569364 4.621964 4.045900 4.861228 4.751745 4.856939 5.292906 6.135743 6.201030 5.440534 3.048963 2.512537 2.650370 3.230599 6.230895 4.573856 6.559948 6.309416 1.785441 0.000000 2.766809 5.275330 2.173252 3.744575 3.898189 4.933417 5.047554 4.544942 4.683157 5.687510 2.179228 6.330942 1.120010 7.443883 8.025141 8.224156 2.842134 2.751786 9.236086 9.414398 9.877625 3.501712 3.774025 5.757888 4.814556 4.920889 5.927906 5.436301 4.116895 4.289249 5.634656 6.494366 6.297504 3.084985 2.471021 6.897980 6.086074 0.000000 2.651398 5.021761 2.100315 2.895230 4.120250 3.968193 4.975392 3.909597 4.905723 5.120211 2.166952 6.154134 1.106691 6.962323 7.363147 7.717666 2.572115 3.398568 8.416593 8.733917 9.055714 2.208461 4.443137 4.577776 3.749155 4.895921 6.018471 4.532753 3.641491 4.791033 5.961986 5.854610 5.753900 2.576368 3.081655 6.923119 6.034532 1.786698 0.000000 5.076743 2.678786 8.639390 4.191337 4.608988 3.861266 4.355710 3.366367 3.867697 3.410237 6.379607 2.742104 7.381311 2.166585 1.095824 3.425968 9.570097 9.450839 2.186499 3.918133 3.449442 4.996438 5.598314 3.538228 4.922506 5.370051 4.413929 2.995156 4.292642 4.734494 3.890847 3.963763 2.358108 6.461359 6.902908 3.026046 3.798477 7.681796 7.049438 0.000000 6.491270 4.041746 9.679749 5.824349 6.441427 6.600571 7.197181 4.281410 5.096814 6.782638 7.913879 2.755845 8.239395 2.176987 3.434442 1.097625 10.159148 10.610114 3.917240 2.179040 3.442947 6.199509 7.171264 6.375645 7.644193 8.220933 7.403187 3.966945 4.104409 5.024931 5.373082 7.708986 5.991252 8.467179 8.493851 3.297752 2.376134 8.063522 7.708157 4.330679 0.000000 4.908399 7.311283 2.121613 5.075409 6.339480 5.886045 7.053435 6.105766 7.212680 7.143977 4.035746 8.398113 2.679061 9.104540 9.473261 9.735748 1.104783 3.397045 10.404799 10.649925 10.966122 4.202496 6.529950 6.350486 5.378863 6.755527 8.115949 6.557580 5.768166 7.037590 8.257237 7.701541 7.876484 4.102434 4.723812 9.210176 8.202551 3.195258 2.317107 9.194111 9.682446 0.000000 5.239728 7.766528 2.181509 5.840985 6.516004 6.844376 7.448572 6.757587 7.366391 7.883466 4.294248 8.790123 2.804601 9.726021 10.267115 10.352370 1.120755 2.789601 11.334643 11.417040 11.879215 5.175377 6.417403 7.492290 6.423428 7.116265 8.412025 7.418653 6.259949 6.978308 8.351312 8.527353 8.605720 4.686319 4.628856 9.480122 8.465702 2.739620 2.978615 9.983406 10.153893 1.799604 0.000000 5.832592 8.528051 2.122380 6.293018 7.106358 6.938051 7.709653 7.477601 8.191078 8.015614 4.623857 9.711409 3.406898 10.542745 10.868803 11.278502 1.105230 2.671662 11.868177 12.250164 12.530098 5.583258 7.074763 7.543754 6.259713 7.182935 8.716543 8.041129 7.207261 8.018381 9.150883 8.450579 8.879136 4.594315 4.977893 10.415874 9.558151 3.848709 3.586126 10.472617 11.229480 1.787867 1.799056 0.000000 4.150589 6.998924 2.130209 5.235931 4.796226 5.642720 5.194941 6.524641 6.177769 6.053276 2.737561 8.329149 2.740149 9.433141 9.662369 10.484072 3.399546 1.103340 10.875244 11.616937 11.800098 5.188766 4.393422 6.624542 5.032780 4.435875 5.969855 7.382672 6.544665 6.168283 6.851059 6.421037 6.998179 2.830886 2.248442 8.702891 8.406144 3.101883 3.757350 9.012480 10.532375 4.228897 3.823702 3.650252 0.000000 5.479823 8.368041 2.118830 6.366349 6.375402 6.835472 6.826693 7.667036 7.681455 7.501606 4.044879 9.662751 3.417170 10.695526 10.961197 11.639317 2.644806 1.104875 12.106459 12.729331 12.950016 6.035132 6.053266 7.691487 6.115519 6.083814 7.674364 8.432755 7.557283 7.577696 8.452932 7.840955 8.459892 4.027322 3.863353 10.149551 9.636533 3.770760 4.209385 10.384803 11.636070 3.644426 3.075867 2.393247 1.782001 0.000000 4.744047 7.514609 2.176526 5.876158 5.551831 6.668334 6.351614 6.939900 6.672008 7.231999 3.534016 8.678065 2.793447 9.856322 10.316533 10.739369 2.804585 1.121228 11.552426 11.936629 12.315422 5.668101 5.067354 7.599151 6.208340 5.799311 7.125877 7.837915 6.662743 6.359728 7.429709 7.783916 8.055452 4.011035 3.179978 9.098528 8.519235 2.604937 3.756905 9.817821 10.608402 3.819860 2.688737 3.143815 1.800551 1.801015 0.000000 7.333599 5.022855 10.616769 6.186949 7.063847 5.692667 6.704397 5.342097 6.338817 5.499579 8.562300 4.733755 9.430953 3.449479 2.176421 3.915926 11.398131 11.582841 1.096298 3.438222 2.180133 6.728180 8.088603 4.955611 6.631337 7.627171 6.772288 4.552512 6.151543 7.115293 6.369952 5.750524 4.555254 8.502105 9.212391 5.060808 5.588988 9.817414 8.912659 2.519732 5.013524 10.848667 11.871987 12.261174 11.211614 12.451809 12.028501 0.000000 8.370194 5.859049 11.473893 7.388523 8.370811 7.815634 8.818202 5.956097 7.148792 8.040630 9.754767 4.733453 10.110364 3.450816 3.918538 2.178670 11.890675 12.540808 3.439274 1.096133 2.179715 7.660789 9.241410 7.261955 8.843446 9.844245 9.009873 5.240208 6.013016 7.302145 7.363466 8.766944 7.149763 10.108627 10.452702 5.219867 4.725771 10.110404 9.436230 5.014206 2.505851 11.259710 12.007474 12.908050 12.461314 13.507765 12.674414 4.346840 0.000000 8.720252 6.235945 11.890102 7.542992 8.627278 7.457387 8.629837 6.379097 7.638626 7.541829 10.033892 5.469098 10.627537 3.943660 3.445208 3.444447 12.448544 12.973360 2.183856 2.181525 1.095992 7.889029 9.621994 6.691506 8.431876 9.610272 8.765950 5.481304 6.839768 8.134431 7.759624 7.986046 6.605861 10.131708 10.761954 5.892075 5.936327 10.867973 9.961509 4.358033 4.349205 11.787938 12.780463 13.377976 12.763396 13.875827 13.303142 2.514687 2.513983 0.000000 C18H29N3 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 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,10,15,16,6,7,13,11,12,8,9,14,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,16.3/rA:50NNNCCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s2;s3s11;s12;s14;s14;s3;s3;s15;s16;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6757529 0.1261154 0.1202662 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= 17020 NPrTT= 84783 LenC2= 14646 LenP2D= 45673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.02D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -865.964063643276 -866.077409647097 -0.113346003821 -866.313178197721 -0.235768550624 -866.316152792356 -0.002974594635 -866.322587517004 -0.006434724648 -866.322870040438 -0.000282523434 -866.322914170080 -0.000044129642 -866.322918512701 -0.000004342621 -866.323160438989 -0.000241926288 -866.323162602049 -0.000002163060 -866.323162276787 0.000000325261 -866.323162744861 -0.000000468074 -866.323162755647 -0.000000010786 -866.323162757190 -0.000000001543 -866.323162757309 -0.000000000119 -866.323162757277 0.000000000033 -866.323162757 16 8.616953154665e+02 -5.444676938736e+03 2.000410466268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 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= 36046 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659422036. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.51D+02 6.70D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.99D+01 1.59D+00. 150 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.43D-01 3.91D-02. 150 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.06D-05 3.48D-04. 67 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.76D-09 9.87D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.50D-13 4.32D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.39D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 671 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.788 16.351 188.006 15.935 -8.370 181.279 356.511 38.912 332.094 38.115 -28.121 333.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5453.400S Mon May 1 04:19:22 2017 -13.98325 -13.98269 -13.97565 -9.91971 -9.91954 -9.91762 -9.91061 -9.90854 -9.90790 -9.90674 -9.90580 -9.90475 -9.90465 -9.90192 -9.90092 -9.90062 -9.89953 -9.89520 -9.88185 -9.88043 -9.87673 -0.85380 -0.82913 -0.81468 -0.76872 -0.70645 -0.69881 -0.68766 -0.66758 -0.66147 -0.63029 -0.62459 -0.60957 -0.58556 -0.55332 -0.54286 -0.53968 -0.52742 -0.51030 -0.50551 -0.45867 -0.45030 -0.43703 -0.42336 -0.41811 -0.41279 -0.40744 -0.40019 -0.39845 -0.39069 -0.38515 -0.38349 -0.36979 -0.36651 -0.36301 -0.36010 -0.35808 -0.34865 -0.33992 -0.33861 -0.32772 -0.32020 -0.31649 -0.31374 -0.30762 -0.30427 -0.29499 -0.29376 -0.28851 -0.28548 -0.28391 -0.27855 -0.26055 -0.25597 -0.22044 -0.21355 -0.15884 -0.15426 -0.14912 -0.03374 -0.03194 0.06792 0.07782 0.08527 0.08702 0.09848 0.09983 0.10564 0.10857 0.10951 0.11228 0.11597 0.11918 0.12446 0.12923 0.13457 0.13787 0.13915 0.14502 0.14684 0.14911 0.15883 0.16228 0.16382 0.16774 0.17067 0.17460 0.17937 0.18072 0.18346 0.18574 0.18931 0.19629 0.19712 0.20217 0.20574 0.20965 0.21267 0.21466 0.21678 0.22954 0.23379 0.23741 0.24042 0.24289 0.25058 0.25906 0.26453 0.26556 0.27428 0.27902 0.28358 0.28556 0.28976 0.30067 0.30378 0.30816 0.31010 0.32278 0.32756 0.33299 0.33672 0.34285 0.34870 0.35559 0.36111 0.36496 0.37206 0.37524 0.37559 0.37987 0.38538 0.39259 0.39589 0.40169 0.40643 0.41042 0.41323 0.42030 0.42459 0.43200 0.43939 0.44531 0.45102 0.45762 0.46498 0.47104 0.47937 0.48667 0.49980 0.51148 0.51363 0.52475 0.53416 0.54221 0.54439 0.56861 0.58242 0.60055 0.60785 0.62537 0.63433 0.63835 0.65220 0.66820 0.67741 0.70205 0.72221 0.74290 0.75468 0.79969 0.80614 0.81662 0.84681 0.86353 0.88618 0.90149 0.90172 0.91271 0.91954 0.92674 0.94046 0.94755 0.95491 0.97009 0.97778 0.98515 0.99548 1.01247 1.01767 1.01988 1.03565 1.04272 1.05123 1.05894 1.06627 1.07226 1.08242 1.08487 1.09261 1.11840 1.13059 1.13764 1.14457 1.15005 1.17103 1.17744 1.18684 1.19037 1.21014 1.21674 1.22549 1.26113 1.26242 1.30179 1.31602 1.32121 1.35877 1.37971 1.41432 1.42790 1.48011 1.51269 1.52764 1.57535 1.60265 1.64087 22.33716 22.48805 22.52484 22.54620 22.56284 22.57694 22.58319 22.59985 22.60101 22.63581 22.65342 22.67310 22.67697 22.69121 22.69296 22.70249 22.71441 22.78816 31.52998 31.56124 31.58160 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096540 -0.112350 -0.077527 -0.111634 -0.159736 -0.427541 -0.406516 -0.383346 -0.390051 -0.393895 -0.375663 -0.475983 -0.365444 0.457952 -0.371328 -0.451583 -0.612493 -0.621039 -0.233354 -0.222727 -0.246220 0.197511 0.206525 0.198153 0.198962 0.201189 0.192807 0.219613 0.195703 0.191819 0.202105 0.193981 0.230859 0.202378 0.210399 0.217438 0.191748 0.190767 0.209704 0.253214 0.232002 0.224477 0.186293 0.219383 0.232270 0.219054 0.185200 0.223840 0.223495 0.226126 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 N N N C C C C C C C C C C C C C C C C C C -0.096540 -0.112350 -0.077527 0.085878 0.046789 -0.030426 -0.012520 0.031971 0.003873 0.030945 0.037114 -0.066796 0.035028 0.457952 -0.118115 -0.219581 0.017660 0.015484 -0.009514 0.000769 -0.020094 0.00000 2.71741706e-01 -3.67923111e-02 3.02573068e-01 2.53787961e+02 1.63513105e+01 1.88006413e+02 1.59348010e+01 -8.36981472e+00 1.81279222e+02 -18.1831 -11.3940 -9.5785 -0.0004 0.0005 0.0006 21.1721 26.1430 27.9127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3246 25.6863 27.8776 32.0845 57.0334 62.7738 108.4750 132.7422 148.4687 175.7585 195.2477 214.1304 223.9499 236.8940 253.1036 270.9418 288.9100 313.6204 322.4320 335.4231 355.7294 392.3650 401.7643 405.7704 428.4153 436.9020 468.2877 476.9346 514.7843 573.3482 598.1836 616.0161 674.4417 704.3098 714.4487 733.4975 766.8195 777.7016 786.2044 799.9275 815.4415 827.2360 829.5700 854.7418 858.4453 911.9357 938.6335 944.2821 960.1995 966.4929 980.7052 990.0209 994.5677 1002.1639 1013.2898 1019.6784 1024.1280 1032.4807 1043.9807 1065.3660 1070.9718 1085.5792 1088.4398 1091.6580 1096.3356 1106.0499 1128.7667 1133.1192 1145.9024 1154.5874 1168.2391 1168.8795 1179.0821 1191.1773 1207.4281 1210.6748 1230.8969 1246.6983 1254.4138 1256.8373 1265.8027 1269.9730 1287.3101 1299.5871 1307.0444 1312.2694 1320.1343 1332.3550 1334.1723 1341.8224 1352.2131 1355.3174 1360.8870 1369.2234 1378.0675 1380.1416 1392.2361 1417.5636 1438.4345 1441.1461 1447.3377 1452.3469 1455.6594 1459.0922 1460.3305 1461.6707 1469.9102 1471.2646 1473.6870 1476.5673 1482.1123 1484.1722 1488.2330 1593.4097 1614.0189 2834.7965 2839.0954 2846.5653 2848.6678 2859.3780 2866.5129 2911.4885 2961.0614 2968.0766 2979.3141 2986.0032 2993.1179 3002.9886 3006.2408 3009.6042 3015.1616 3018.5419 3022.0504 3025.2998 3032.1677 3032.9348 3070.9914 3074.3454 3081.9688 3112.6993 3121.9096 3135.0698 3146.1986 3160.9068 3.8429 2.9514 3.7334 3.6287 3.8186 3.5737 2.1997 3.1748 2.5538 3.0822 3.2086 1.8844 1.7250 1.5011 1.6532 2.2145 2.4672 2.1408 3.1839 2.2831 2.2444 1.8518 3.0994 2.8376 2.5699 2.9741 2.9419 3.2250 3.7376 2.2601 4.4212 6.3239 4.9037 2.1963 3.7686 1.8666 2.2265 2.0681 2.6176 1.6588 3.2583 3.0013 3.3108 1.4963 1.2719 1.3945 1.8406 2.2498 1.9389 1.9624 1.3813 5.8956 1.4032 2.2382 2.3765 2.4055 2.1125 1.5185 1.7865 2.4976 1.8115 1.5189 1.7492 1.4220 1.6795 2.2535 1.9125 1.5528 1.6688 3.6788 1.1063 1.3618 1.1104 1.3717 2.0122 2.3590 1.6802 1.3714 1.6212 1.2909 1.9944 1.5150 1.2768 1.4005 1.6734 1.2719 1.3772 1.3280 1.3934 1.3423 1.4254 1.3575 1.4907 1.5623 2.1860 1.5261 2.1147 1.1438 2.0198 1.1634 1.0852 1.0861 1.0978 1.1053 1.0504 1.0799 1.1006 1.1448 1.0717 1.0533 2.0506 1.0602 1.0760 6.1397 6.1487 1.0707 1.0575 1.0709 1.0616 1.0691 1.0657 1.0665 1.0621 1.0622 1.0859 1.0689 1.0828 1.0847 1.0890 1.0866 1.0718 1.0980 1.0989 1.0719 1.0930 1.0892 1.0970 1.1009 1.1004 1.0865 1.0862 1.0914 1.0954 1.1014 0.0008 0.0011 0.0017 0.0022 0.0073 0.0083 0.0152 0.0330 0.0332 0.0561 0.0721 0.0509 0.0510 0.0496 0.0624 0.0958 0.1213 0.1241 0.1950 0.1513 0.1673 0.1680 0.2948 0.2753 0.2779 0.3345 0.3801 0.4322 0.5836 0.4377 0.9321 1.4139 1.3142 0.6419 1.1334 0.5917 0.7714 0.7370 0.9533 0.6254 1.2765 1.2101 1.3424 0.6441 0.5522 0.6833 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