Gaussian 09 GINC-KIMIK2070 CBGUSER 000216084 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.2803095999997 0 1 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20697.inp" -scrdir="/scratch/" chk=000216084.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216084 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 32 19 19 19 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 15 24 26 26 26 13 41 7 8 12 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 14 39 15 16 17 19 40 18 20 19 21 22 24 42 23 43 25 44 25 26 45 46 1.7424 1.7512 1.3427 1.3456 1.3459 1.44 0.991 1.5012 1.5011 1.4973 1.5374 1.1116 1.1115 1.5378 1.1111 1.1119 1.5335 1.1086 1.1051 1.5335 1.1052 1.1086 1.1064 1.1058 1.5487 1.1096 1.1127 1.5129 1.1163 1.4204 1.3732 1.397 1.4369 1.0959 1.4355 1.4532 1.4218 1.4232 1.4271 1.3549 1.083 1.3813 1.0926 1.3752 1.0912 1.4229 1.5038 1.0774 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 6 6 6 13 13 37 5 5 5 12 12 14 13 13 15 1 1 14 14 14 19 15 15 18 17 17 19 16 16 18 17 17 24 18 18 23 19 19 25 21 21 25 1 1 20 22 22 23 2 2 2 3 3 4 1 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 24 41 8 12 12 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 14 39 14 39 39 15 16 16 14 17 17 19 40 40 18 20 20 19 21 21 18 22 22 24 42 42 23 43 43 25 44 44 25 26 26 20 45 45 23 46 46 3 4 23 4 23 23 92.8546 108.8718 111.1366 110.968 110.9343 109.7363 107.9785 112.5913 109.5478 109.9204 106.979 109.7104 112.6337 107.8663 109.9082 109.4636 107.1697 111.0637 109.4381 109.6371 109.6327 110.5577 106.3966 111.1706 109.5893 109.418 110.5449 109.5973 106.4007 109.9498 110.1971 110.1642 110.2005 110.1533 106.113 107.3443 114.0954 110.1247 110.6155 108.3889 106.168 109.7972 105.9316 106.7822 110.9756 111.8288 111.2616 120.2511 121.6377 118.1109 127.3938 110.0167 122.5881 121.4427 119.5215 119.03 119.588 112.6372 127.7742 117.958 122.6181 119.4237 120.3101 120.784 118.9058 113.4789 121.5085 125.0125 120.2664 118.5992 121.1344 120.9408 118.6674 120.3917 120.5631 118.9669 120.4701 111.0118 120.3715 128.6166 119.8998 119.993 120.1072 103.4219 103.3954 116.6753 103.5839 114.1297 114.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 41 41 41 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 5 5 12 12 39 39 13 13 16 16 13 13 15 15 1 1 14 14 14 14 40 40 15 15 20 20 15 15 18 18 17 17 21 21 17 17 19 19 16 16 18 18 17 17 42 42 18 18 43 43 19 19 44 44 21 21 26 26 21 21 21 25 25 25 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 15 15 24 24 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 26 14 17 20 45 12 14 39 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 5 14 39 5 14 39 5 14 39 15 16 15 16 15 16 1 17 1 17 19 40 19 40 18 20 18 20 18 22 18 22 19 21 19 21 24 42 24 42 16 22 16 22 23 43 23 43 25 44 25 44 1 45 1 45 25 26 25 26 23 46 23 46 22 46 22 46 2 3 4 2 3 4 -179.8246 -0.2647 0.1756 -179.9606 46.0277 165.9224 -75.3938 -59.9729 -179.323 62.8018 176.0825 56.7325 -61.1427 59.8354 -62.9343 179.0028 -176.2009 61.0294 -57.0336 -86.8314 36.1078 155.3661 149.1087 -87.9521 31.3062 57.4584 -63.7214 179.935 175.8414 54.6616 -61.682 -66.8828 171.9374 55.5938 -57.2707 -179.7698 63.9205 67.0981 -55.401 -171.7107 -175.4513 62.0496 -54.2601 -55.1078 66.5569 -176.6921 65.9577 -172.3776 -55.6266 -177.0497 -55.385 61.366 55.0488 -66.6139 176.6396 176.9941 55.3313 -61.4152 -66.0373 172.3 55.5535 -63.0835 -179.8554 55.2603 171.8552 55.0833 -69.8011 55.8422 -60.9296 174.186 161.1742 -18.6286 -79.7049 100.4923 45.4988 -134.304 -0.7269 179.7638 179.0828 -0.4265 -179.8896 0.9932 0.3035 -178.8137 -179.4688 0.2878 0.1162 179.8728 0.1192 -179.9668 179.2405 -0.8454 0.3092 -179.8463 -179.4066 0.4379 -0.1642 179.9297 179.568 -0.3381 -0.4256 179.6588 179.7248 -0.1908 -179.7955 0.1905 0.0467 -179.9672 -179.7472 0.392 0.1681 -179.6928 -0.0401 -179.8897 179.8622 0.0126 0.1251 -179.8976 -179.8606 0.1167 0.001 -179.951 179.8595 -0.0926 -0.1502 179.8018 179.8727 -0.1752 179.9416 -59.4152 59.3924 -0.081 120.5621 -120.6303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 15766 LenP2D= 48429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.11D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00434 0.00491 0.00538 0.00602 0.00715 0.00723 0.01361 0.01479 0.01516 0.01589 0.01656 0.01674 0.01713 0.01739 0.01778 0.01936 0.01945 0.01973 0.02011 0.02062 0.02068 0.02110 0.02129 0.02147 0.02203 0.02291 0.02499 0.02857 0.03961 0.04262 0.04417 0.04675 0.04881 0.04961 0.05220 0.05446 0.05596 0.05798 0.06003 0.06178 0.06638 0.07725 0.07890 0.07983 0.08000 0.08444 0.08578 0.08763 0.09022 0.09177 0.10281 0.10548 0.11961 0.12196 0.12464 0.14931 0.15127 0.15841 0.15931 0.15988 0.16000 0.16003 0.16008 0.17124 0.18113 0.18884 0.19534 0.21172 0.22389 0.22624 0.23514 0.23577 0.24063 0.24584 0.24720 0.24968 0.24997 0.25000 0.25013 0.25270 0.25503 0.26447 0.27478 0.28075 0.28251 0.28746 0.29854 0.30265 0.31145 0.31505 0.31846 0.31918 0.32069 0.32354 0.32360 0.32412 0.32432 0.32480 0.32636 0.32753 0.32765 0.32978 0.33051 0.33118 0.33149 0.34166 0.34514 0.34646 0.34681 0.35634 0.35848 0.36314 0.37016 0.37086 0.37574 0.38138 0.39579 0.39885 0.40766 0.41827 0.42258 0.42954 0.44212 0.47023 0.47440 0.49057 0.49194 0.52164 0.53958 0.55941 0.56308 RFO step: Lambda=-2.95897386D-07. 1 2 3 0.00179094 0.00000147 0.00000000 0.00000094 0.00000017 0.00000017 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 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 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 3.43013 3.40873 2.66837 2.69486 2.69554 2.74799 1.92279 2.82040 2.81737 2.80917 2.91350 2.08849 2.11325 2.91327 2.11321 2.08889 2.92105 2.09271 2.09112 2.92134 2.09113 2.09296 2.09694 2.08985 2.96907 2.10054 2.08780 2.87177 2.10699 2.70175 2.63585 2.68108 2.71452 2.06807 2.73228 2.73925 2.73841 2.69182 2.70575 2.60368 2.06396 2.64965 2.06855 2.63685 2.07013 2.69704 2.83364 2.05716 2.06598 1.56555 1.78160 1.95541 1.97051 1.98116 1.94009 1.89223 1.92103 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2.06889 2.10474 1.96592 2.06805 2.24921 2.08385 2.11021 2.08913 1.85336 1.85333 1.97796 1.82891 1.96965 1.96891 -3.13026 -0.00375 0.00149 3.14034 0.45374 2.58061 -1.60927 -1.00565 -3.12033 1.11796 3.01516 0.90049 -1.14441 1.00962 -1.10866 3.12400 -3.01665 1.14826 -0.90227 -1.43368 0.71971 2.81319 2.60041 -1.52938 0.56410 0.97289 -1.13373 3.10703 3.07026 0.96364 -1.07878 -1.15509 3.02148 0.97905 -0.98270 -3.11601 1.12256 1.14990 -0.98341 -3.02802 -3.07342 1.07646 -0.96815 -0.94807 1.14937 -3.08290 1.15194 -3.03380 -0.98289 -3.06558 -0.96814 1.08277 0.95346 -1.14420 3.08817 3.07060 0.97294 -1.07787 -1.14557 3.03995 0.98914 -0.69911 -2.81416 1.37475 -2.87476 1.29338 -0.80090 1.33715 -0.77789 -2.87218 2.88529 -0.26708 -1.32175 1.80907 0.77725 -2.37511 -0.04206 3.11634 3.10993 -0.01486 -3.11202 0.04667 0.01919 -3.10530 -3.12796 0.00511 -0.00102 3.13204 -0.00799 3.13565 3.11605 -0.02350 0.01247 -3.13485 -3.11911 0.01676 -0.00410 -3.14094 3.12800 -0.00884 -0.00830 3.13129 3.13879 -0.00480 -3.13497 0.00734 0.00084 -3.14003 -3.13859 0.00319 0.00502 -3.13639 0.00113 -3.13736 3.13807 -0.00042 0.00309 -3.14011 -3.13923 0.00077 -0.00118 3.14075 3.14022 -0.00103 -0.00295 3.13831 3.14028 -0.00165 3.13202 -1.04372 1.02517 -0.01117 2.09628 -2.11802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000024 0.008992 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.578207e-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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 15 24 26 26 26 13 41 7 8 12 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 14 39 15 16 17 19 40 18 20 19 21 22 24 42 23 43 25 44 25 26 45 46 1.8151 1.8038 1.412 1.4261 1.4264 1.4542 1.0175 1.4925 1.4909 1.4865 1.5418 1.1052 1.1183 1.5416 1.1183 1.1054 1.5458 1.1074 1.1066 1.5459 1.1066 1.1075 1.1097 1.1059 1.5712 1.1116 1.1048 1.5197 1.115 1.4297 1.3948 1.4188 1.4365 1.0944 1.4459 1.4495 1.4491 1.4245 1.4318 1.3778 1.0922 1.4021 1.0946 1.3954 1.0955 1.4272 1.4995 1.0886 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 13 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 6 6 6 13 13 37 5 5 5 12 12 14 13 13 15 1 1 14 14 14 19 15 15 18 17 17 19 16 16 18 17 17 24 18 18 23 19 19 25 21 21 25 1 1 20 22 22 23 2 2 2 3 3 4 1 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 24 41 8 12 12 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 14 39 14 39 39 15 16 16 14 17 17 19 40 40 18 20 20 19 21 21 18 22 22 24 42 42 23 43 43 25 44 44 25 26 26 20 45 45 23 46 46 3 4 23 4 23 23 89.6994 102.0779 112.0368 112.902 113.5122 111.1591 108.4169 110.0668 110.105 109.6462 107.3635 110.956 110.6209 108.0887 109.2097 110.3635 107.5391 110.873 108.9605 109.1329 109.6017 110.7708 107.4193 110.8333 109.1612 108.9437 110.7463 109.5568 107.5214 110.0754 109.3821 110.4917 109.3578 110.5004 106.9708 108.0982 113.1511 108.0375 111.0109 108.0507 108.3354 106.8848 110.6577 109.9772 111.7331 109.0221 108.5454 121.3104 121.1625 117.5245 125.5948 111.2177 123.1817 121.9879 117.6807 120.3242 119.0703 112.667 128.2607 118.0534 122.8397 119.1061 120.1718 121.0426 118.7855 113.7779 124.0564 122.1652 120.4847 119.9489 119.5663 121.3607 118.6837 119.9556 120.8609 118.5458 120.5933 112.6373 118.4827 128.8797 119.4013 120.9034 119.6952 106.1909 106.1881 113.3285 104.7907 112.8521 112.8085 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 15 15 41 41 41 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 5 5 12 12 39 39 13 13 16 16 13 13 15 15 1 1 14 14 14 14 40 40 15 15 20 20 15 15 18 18 17 17 21 21 17 17 19 19 16 16 18 18 17 17 42 42 18 18 43 43 19 19 44 44 21 21 26 26 21 21 21 25 25 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 24 24 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 14 17 20 45 12 14 39 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 5 14 39 5 14 39 5 14 39 15 16 15 16 15 16 1 17 1 17 19 40 19 40 18 20 18 20 18 22 18 22 19 21 19 21 24 42 24 42 16 22 16 22 23 43 23 43 25 44 25 44 1 45 1 45 25 26 25 26 23 46 23 46 22 46 22 46 2 3 4 2 3 -179.3896 -0.2473 0.1332 179.9513 25.9799 147.8499 -92.234 -57.6069 -178.763 64.0751 172.734 51.5779 -65.584 57.8389 -63.5311 178.9762 -172.8193 65.8106 -51.6821 -82.0674 41.2988 161.2363 149.0308 -87.6029 32.3346 55.7249 -64.982 178.0024 175.8859 55.1789 -61.8367 -66.202 173.091 56.0755 -56.2986 -178.5386 64.317 65.8967 -56.3433 -173.4877 -176.087 61.6731 -55.4713 -54.3192 65.8584 -176.6385 66.0072 -173.8152 -56.3121 -175.6376 -55.46 62.0432 54.6349 -65.5573 176.949 175.9457 55.7535 -61.7402 -65.6163 174.1915 56.6978 -40.0282 -161.2185 78.808 -164.6812 74.1285 -45.845 76.6596 -44.5308 -164.5043 165.3539 -15.2496 -75.6698 103.7267 44.5831 -136.0204 -2.3808 178.5745 178.2015 -0.8432 -178.3269 2.6467 1.0917 -177.9348 -179.2208 0.3037 -0.0541 179.4704 -0.4634 179.6618 178.5378 -1.337 0.6966 -179.6301 -178.7445 0.9287 -0.2088 -179.9728 179.2619 -0.5021 -0.4574 179.4202 179.8568 -0.2656 -179.6279 0.4133 0.0421 -179.9168 -179.8421 0.1683 0.2814 -179.7082 0.0134 -179.7812 179.7824 -0.0123 0.1762 -179.9149 -179.8647 0.0441 -0.0681 179.9523 179.9213 -0.0582 -0.1649 179.8148 179.9281 -0.0921 179.4515 -59.7998 58.7394 -0.6394 120.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.2803095999997 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.735105 0.000000 7.800229 2.110028 0.000000 7.803704 2.109869 2.114863 0.000000 4.609209 9.072515 8.993669 9.088169 0.000000 4.652258 11.038865 10.875511 10.604221 2.879121 0.000000 4.442782 11.896352 11.495929 11.307862 3.902231 1.501224 0.000000 5.860728 11.742016 11.778143 11.289945 3.943362 1.501127 2.476342 0.000000 5.880329 13.306931 12.938375 12.799824 4.827780 2.485204 1.537448 2.930710 0.000000 7.028306 13.168289 13.194333 12.784514 4.863038 2.485059 2.928942 1.537847 2.511578 0.000000 6.935691 13.951604 13.765066 13.435536 5.555549 2.933606 2.531834 2.533759 1.533521 1.533492 0.000000 3.636764 9.622812 9.451461 9.119315 2.445947 1.497331 2.470715 2.470135 3.823691 3.823491 4.344698 0.000000 3.241710 8.917378 8.618911 8.610910 1.440032 2.454155 3.186261 3.732929 4.449511 4.862419 5.305201 1.548652 0.000000 2.838940 7.467567 7.122157 7.116063 2.357634 3.809255 4.500790 4.926187 5.875040 6.212429 6.702813 2.522788 1.512863 0.000000 1.742382 7.303913 6.626359 6.623752 3.677419 4.587104 4.922028 5.735686 6.391516 7.046580 7.316781 3.272089 2.543942 1.420443 0.000000 4.062684 6.479283 6.426894 6.421277 2.669228 4.700406 5.637149 5.618755 6.932237 6.918239 7.630612 3.441486 2.520672 1.373178 2.396116 0.000000 2.579544 6.155927 5.332737 5.332117 4.805566 5.918937 6.289669 6.974045 7.775072 8.346726 8.665353 4.530327 3.845064 2.471234 1.397045 2.820119 0.000000 3.953174 4.856284 4.323057 4.320712 4.993667 6.568950 7.196808 7.513666 8.649782 8.919704 9.444467 5.140227 4.383938 2.871337 2.448012 2.479595 1.435485 0.000000 4.522037 5.073299 5.023358 5.020014 4.092275 6.036874 6.903048 6.904465 8.265208 8.267510 8.969062 4.679613 3.850306 2.451318 2.792168 1.436929 2.448634 1.421792 0.000000 2.569872 6.695859 5.517714 5.523017 6.027196 6.762236 6.862562 7.830661 8.350265 9.173841 9.300582 5.445728 4.904144 3.721238 2.371960 4.260756 1.453163 2.593811 3.838565 0.000000 5.076269 3.674759 2.978644 2.977446 6.365815 7.966698 8.584005 8.858320 10.052345 10.291721 10.831994 6.518063 5.806771 4.293986 3.767225 3.775160 2.507740 1.423235 2.456681 3.093218 0.000000 5.947364 4.203326 4.661127 4.659430 4.938935 7.094104 8.101458 7.825544 9.399452 9.160584 10.010154 5.799740 5.010203 3.750154 4.219258 2.490062 3.753731 2.453497 1.427096 5.042181 2.810813 0.000000 6.337365 2.424311 2.393005 2.392332 6.900773 8.749151 9.526238 9.549052 10.954980 10.976125 11.660229 7.319603 6.589960 5.107297 4.879608 4.255215 3.760446 2.432163 2.818294 4.472960 1.381324 2.422148 0.000000 1.751234 8.047697 6.840740 6.847618 6.059865 6.326464 6.147810 7.442340 7.588239 8.684780 8.604557 5.180686 4.771956 3.940615 2.531133 4.841064 2.348705 3.728542 4.776886 1.354932 4.422546 6.102343 5.795209 0.000000 6.712778 2.828254 3.499497 3.499366 6.284187 8.363173 9.312527 9.083747 10.659995 10.459090 11.284847 7.010125 6.253312 4.889210 5.066800 3.749946 4.256919 2.822188 2.438456 5.297680 2.435465 1.375248 1.422886 6.524535 0.000000 7.556521 1.342711 1.345582 1.345871 8.402315 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2.506643 1.780652 0.000000 3.001558 9.985649 9.645267 9.229134 3.394126 2.178228 2.663711 3.023038 4.163131 4.406543 4.710006 1.111556 2.226314 2.946431 3.184876 4.111393 4.446950 5.325687 5.170533 5.072012 6.657318 6.424503 7.634770 4.572517 7.542130 9.018691 2.792373 2.536611 2.942761 3.353664 4.657437 4.782142 5.147462 4.880793 4.717329 5.797328 0.000000 4.126054 9.117859 9.172868 8.600960 2.796673 2.108916 3.396222 2.533498 4.605236 3.993230 4.851887 1.104816 2.182868 2.667142 3.454899 3.275247 4.517272 4.918342 4.376153 5.512163 6.217809 5.378779 6.923372 5.449570 6.568460 8.341520 3.714713 3.661480 2.847437 2.243483 4.839336 5.507542 4.616227 4.225624 5.095279 5.863413 1.796892 0.000000 2.943979 9.566227 9.058799 9.217719 2.113206 2.876115 3.026643 4.319912 4.297528 5.306872 5.424743 2.203103 1.114972 2.151838 2.760493 3.331278 4.140248 4.899189 4.555244 4.976474 6.305634 5.788603 7.210071 4.613232 6.996383 8.654615 2.307463 3.548869 4.761454 4.636540 4.287589 4.807264 6.309747 5.335889 5.816301 6.327207 2.471314 3.087530 0.000000 5.022093 6.915758 7.155351 7.161178 2.357438 4.452142 5.570133 5.265525 6.544968 6.275559 7.161874 3.656107 2.710421 2.135754 3.402398 1.094377 3.945296 3.494531 2.201931 5.379235 4.675955 2.742026 4.922725 5.922561 4.132967 6.403867 5.340085 6.262323 5.989532 4.778231 6.216447 7.430926 7.020923 5.912048 7.771749 7.956421 4.482867 3.373081 3.598936 0.000000 5.164048 10.023005 10.072706 10.006458 1.017496 1.892376 2.792396 2.965637 3.446928 3.585612 4.165287 2.251611 1.941419 3.203397 4.463268 3.625931 5.699125 5.963946 5.057729 6.848697 7.346137 5.878495 7.894685 6.751355 7.256705 9.393222 2.764075 3.756120 3.899192 3.053257 3.069903 4.375275 4.563464 3.225182 4.905293 4.905328 3.276482 2.665218 2.522622 3.156524 0.000000 3.707608 6.355300 4.913527 4.917034 7.141503 7.968214 8.477549 8.861772 9.988786 10.322925 10.775042 6.506903 5.992230 4.715354 3.421024 5.063746 2.251067 2.965503 4.382679 1.092201 2.952379 5.394001 4.312331 2.166450 5.379659 4.961445 8.021604 8.404707 8.825597 8.695109 10.211394 10.464855 11.012350 10.547787 10.819734 11.832923 6.112455 6.470489 6.049254 6.153684 7.869562 0.000000 5.261684 4.071863 2.853063 2.837166 7.300107 8.585862 9.391130 9.379236 10.821948 10.808423 11.517099 7.146439 6.489115 4.989368 4.174261 4.683172 2.767852 2.187263 3.473370 2.811865 1.094632 3.925986 2.163069 4.182680 3.448554 2.683766 8.995562 9.521659 9.523556 8.967860 10.875262 11.466059 11.447317 10.855123 11.716766 12.530829 7.074142 6.849758 6.834078 5.639797 8.123242 2.283964 0.000000 6.682072 4.820582 5.620733 5.629539 4.830628 6.840787 8.037466 7.443401 9.003814 8.458781 9.506592 5.950193 5.116285 4.103453 4.870951 2.711809 4.659897 3.468257 2.180788 6.023318 3.926939 1.095465 3.434037 7.006566 2.161849 4.701335 7.825133 8.672502 8.107077 6.742850 8.643896 9.916788 9.054783 8.040881 10.107140 10.270723 6.658363 5.424245 5.942953 2.498103 5.593338 6.423181 5.021449 0.000000 2.512316 8.929846 7.507162 7.512902 7.117465 7.303860 7.381017 8.267955 8.887636 9.653959 9.757310 6.000997 5.733732 5.008542 3.610511 5.965072 3.424176 4.774345 5.898018 2.228527 5.329242 7.205341 6.731250 1.088603 7.567489 7.558689 6.881619 7.058988 8.038943 8.423058 9.303720 9.127302 10.384465 10.066297 9.623329 10.815373 5.255445 6.317876 5.417339 6.998763 7.647412 2.643683 4.877689 8.078480 0.000000 7.926902 2.410235 3.787754 3.802694 7.181133 9.071623 10.246447 9.639613 11.337533 10.773498 11.837889 7.991815 7.203932 5.912042 6.181897 4.664867 5.395178 3.949990 3.459694 6.419004 3.444162 2.170079 2.185884 7.681526 1.093269 2.753165 9.995043 10.757239 10.162700 8.899818 11.051714 12.220032 11.309742 10.438403 12.348898 12.657044 8.501280 7.408817 7.935678 4.838338 7.985173 6.393541 4.340191 2.503878 8.644094 0.000000 0.4213673 0.0725798 0.0651712 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= 282 283 283 283 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 15686 LenP2D= 48168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.34D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 285 285 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1599.64155332441 -1599.71758667555 -0.076033351139 -1600.09265651812 -0.375069842572 -1600.10735267920 -0.014696161086 -1600.13831955405 -0.030966874845 -1600.14004931805 -0.001729763996 -1600.14017210120 -0.000122783156 -1600.14019073793 -0.000018636729 -1600.14019431085 -0.000003572918 -1600.14064784357 -0.000453532725 -1600.14066170785 -0.000013864277 -1600.14066126283 0.000000445022 -1600.14066180803 -0.000000545202 -1600.14066181918 -0.000000011152 -1600.14066181987 -0.000000000687 -1600.14066181999 -0.000000000120 -1600.14066181990 0.000000000093 -1600.14066182 17 1.594613929663e+03 -8.617100672611e+03 2.993252005551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61662227e+00 3.48217759e-01 4.93529336e-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 16 9 9 9 8 7 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 -0.047491257 0.017377552 -0.005094400 0.022160812 -0.068266902 -0.006901770 0.017209851 0.048876946 -0.054498819 -0.001562393 0.030377071 0.068801400 -0.002645136 -0.017417365 -0.006865278 0.004640125 0.004407150 0.016770113 0.001838121 -0.005655283 -0.012115084 0.000201173 -0.008223360 -0.009063633 -0.001316897 0.004773265 -0.005107820 -0.001871041 -0.006109972 0.003257832 -0.006590651 -0.000199137 -0.000762404 -0.003044372 -0.001744414 -0.005735437 0.005390935 -0.001771603 -0.001018051 -0.013536227 0.011378810 -0.004045004 0.007256003 -0.012217041 0.000291450 0.011786445 -0.014146203 0.000263200 0.017554380 0.007695020 0.004016652 0.006247234 0.009559754 0.002324999 -0.006810303 -0.012609721 -0.001807587 0.020434805 -0.020565775 0.000213647 -0.008098398 0.012000750 0.000440872 -0.013615283 -0.001871007 -0.002389512 0.010003163 -0.011203236 -0.000263994 0.001475610 0.011500474 0.001699591 0.015282135 -0.003860122 0.001688687 -0.036030984 -0.007563831 -0.006576291 -0.001349076 -0.001101589 0.003098342 0.001066896 -0.000322619 0.005104691 0.000430366 0.004370936 0.002340616 -0.000593221 0.003552887 -0.000430012 0.001358201 -0.000519503 0.001154381 -0.000010136 0.001910376 0.000525141 -0.000093416 -0.000373075 0.001896198 0.001621678 0.001276031 -0.000240459 0.001493152 0.001185305 0.001843267 -0.000636565 -0.000216231 -0.000374661 -0.003183977 0.003505892 0.000657382 -0.002515983 0.001119737 -0.005347813 0.001935414 0.004850189 0.007711897 -0.000986030 0.002763758 -0.000682428 -0.004092680 0.003711234 0.002849543 0.004055371 0.005709007 0.001400561 0.002833434 0.000179245 0.000499386 -0.000893993 -0.002601032 -0.000492012 -0.002043454 0.006926239 0.000607380 0.002736173 -0.000448609 0.000355241 0.068801400 0.013622945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1600.17003835449 -1600.17008279618 -0.000044441696 -1600.17008281906 -0.000000022879 -1600.17048281748 -0.000399998423 -1600.17049038437 -0.000007566885 -1600.17048655496 0.000003829404 -1600.17049106507 -0.000004510107 -1600.17049119223 -0.000000127162 -1600.17049119264 -0.000000000411 -1600.17049119287 -0.000000000223 -1600.17049119289 -0.000000000026 -1600.17049119 11 1.593328658729e+03 -8.562808076646e+03 2.966900268155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.128573 -24.301798 -24.293226 -24.293049 -18.744526 -14.018218 -10.146069 -9.962442 -9.951680 -9.945289 -9.943285 -9.937691 -9.936940 -9.934496 -9.934056 -9.933735 -9.933143 -9.932291 -9.930848 -9.925620 -9.925297 -9.921140 -9.911301 -9.904452 -9.904381 -9.903661 -7.730054 -5.752088 -5.747403 -5.741292 -1.180006 -1.107041 -1.098043 -0.926413 -0.857551 -0.832272 -0.803163 -0.763550 -0.737064 -0.726988 -0.715739 -0.695363 -0.672574 -0.670692 -0.663726 -0.634720 -0.599694 -0.577207 -0.576714 -0.566745 -0.553308 -0.544319 -0.522031 -0.509262 -0.506456 -0.506105 -0.502664 -0.476738 -0.457311 -0.453566 -0.440385 -0.438998 -0.432169 -0.419651 -0.415567 -0.411487 -0.403395 -0.396423 -0.387211 -0.383508 -0.382951 -0.381606 -0.376979 -0.376262 -0.368697 -0.367051 -0.356220 -0.354219 -0.352560 -0.350462 -0.337933 -0.336303 -0.335733 -0.334328 -0.328002 -0.317679 -0.312382 -0.310227 -0.296755 -0.293960 -0.286879 -0.285514 -0.275601 -0.269994 -0.248461 -0.220820 -0.213878 -0.204984 -0.194395 -0.092315 -0.061756 -0.053851 -0.017008 0.001474 0.021791 0.031507 0.036837 0.049210 0.054092 0.076967 0.083278 0.086042 0.089642 0.090452 0.091687 0.098813 0.105003 0.108903 0.115776 0.119610 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74105 1.22732 0.97830 1.00645 1.08843 0.86646 1.79783 1.79125 1.80636 0.21029 0.21155 0.20961 0.69990 0.61239 0.80061 0.53139 0.35262 0.83830 1.13102 0.86124 1.03055 0.90906 1.34502 1.16302 1.40436 0.45547 0.36271 0.50134 1.13104 0.86125 1.03014 0.91557 1.33996 1.27684 1.28930 0.45579 0.43245 0.43665 1.13104 0.86125 1.03004 0.91563 1.40425 1.36678 1.13518 0.49159 0.48340 0.35078 1.13234 0.85945 0.94167 0.92980 1.12279 1.07064 1.24627 0.34322 0.34707 0.48153 1.15940 0.83091 0.82368 0.77329 0.90608 1.05175 1.04884 0.08713 0.22565 0.26501 1.17434 0.81420 0.73117 0.63045 0.86132 0.84727 0.91844 0.06035 0.12114 0.18447 1.17436 0.81421 0.73295 0.62637 0.89792 0.89740 0.82625 0.11940 0.15966 0.11416 1.17428 0.81423 0.72340 0.62829 0.86897 0.90512 0.88795 0.08823 0.16541 0.14556 1.17429 0.81423 0.72397 0.62281 0.85932 0.88622 0.91549 0.06258 0.14852 0.18174 1.17430 0.81429 0.72371 0.61645 0.89004 0.88540 0.87988 0.16436 0.13035 0.11919 1.17435 0.81412 0.73250 0.64030 0.79563 0.93978 0.89175 0.04244 0.27468 0.10688 1.17439 0.81395 0.73339 0.63819 0.88573 0.80983 0.86591 0.10523 0.09397 0.11262 1.17436 0.81379 0.75333 0.39596 0.91106 0.90814 0.77843 -0.17705 -0.34391 0.16413 1.17435 0.81366 0.72355 0.87010 0.89942 0.85666 0.83673 0.19797 0.11044 0.30365 1.17433 0.81388 0.74596 0.62724 0.90710 0.94385 0.77505 0.17905 0.30883 0.23050 1.17431 0.81379 0.75004 0.43113 0.89886 0.91264 0.80957 -0.26972 -0.17045 0.18817 1.17431 0.81371 0.74945 0.48921 0.91445 0.90780 0.79337 -0.13450 -0.15327 0.18248 1.17435 0.81377 0.75490 0.44106 0.92348 0.90901 0.77439 -0.14728 -0.29893 0.16637 1.17434 0.81406 0.75054 0.50115 0.93592 0.89306 0.80002 0.12331 0.02787 0.22842 1.17433 0.81386 0.74801 0.59200 0.91951 0.93430 0.76911 0.13006 0.16614 0.22773 1.17437 0.81396 0.75149 0.57218 0.92254 0.92707 0.76598 0.13877 0.14803 0.24089 1.17426 0.81402 0.75147 0.40789 0.85756 0.93711 0.84101 -0.10784 -0.18883 0.20817 1.17444 0.81408 0.75262 0.67492 0.82141 0.95232 0.81442 0.03833 0.19796 0.29082 1.17436 0.81402 0.74899 0.58216 0.93145 0.92077 0.76587 0.10108 0.14161 0.22416 1.17490 0.81363 0.81064 0.39351 0.90411 0.67884 0.69505 0.11318 0.10459 0.08553 0.51849 0.25317 0.51131 0.29779 0.51170 0.30164 0.51686 0.26034 0.51191 0.28014 0.51321 0.28460 0.51318 0.28581 0.51197 0.28208 0.51287 0.29467 0.51506 0.26351 0.51199 0.26523 0.51322 0.24352 0.51490 0.26096 0.50768 0.19128 0.45746 0.18212 0.51201 0.24066 0.51444 0.23090 0.51503 0.23004 0.50709 0.22663 0.51200 0.22255 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 S F F F O N 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 0.229909 -0.163795 -0.169001 -0.169929 -0.474766 -0.171737 -0.343161 -0.362669 -0.401447 -0.389154 -0.397961 -0.412421 -0.233224 0.621777 -0.786542 -0.705785 0.461672 0.262979 0.488879 -0.248703 -0.475054 -0.455260 0.305177 -0.531306 -0.404485 0.226025 0.228337 0.190901 0.186669 0.222798 0.207956 0.202197 0.201011 0.205949 0.192458 0.221434 0.222784 0.243262 0.224136 0.301035 0.360423 0.247332 0.254657 0.254932 0.266276 0.265441 0.00000 -2.84334307e+00 5.35829639e-01 7.15126192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2271 1.3619 1.8177 7.5756 -165.1939 -145.1984 -166.6884 3.1974 -7.8439 0.5107 -6.1670 13.8285 -7.6615 3.1974 -7.8439 0.5107 -277.3943 -32.6146 6.5234 57.2766 -3.2319 -0.5679 22.4098 -21.5778 7.3205 21.8063 -16853.2148 -2421.9820 -695.1158 286.3936 -129.5648 98.7782 64.2899 -36.6508 -28.0400 -3071.3051 -2860.6797 -592.2732 3.3309 -3.7910 18.7866 0 -1600.1704912 6.654E-9 3.436E-5 -4.5849768,10.2811356,-5.6961587,2.3772046,-5.8317605,0.3796652 C01 [X(C20H20F3N1O1S1)] -2.8433431 0.5358296 0.7151262 @ -0.000014887 -0.000019931 0.000028111 0.000064342 -0.000123937 -0.000021084 0.000017105 0.000028034 -0.000037771 0.000007228 0.000013090 0.000027487 0.000113423 0.000018621 -0.000036936 -0.000054231 -0.000042045 -0.000053013 -0.000016221 -0.000017041 0.000007958 -0.000049279 -0.000029282 0.000051053 0.000022844 0.000032954 0.000002152 0.000039126 0.000006140 -0.000008521 -0.000041349 -0.000019596 0.000022879 0.000081992 0.000044595 0.000071856 0.000025878 -0.000053387 -0.000029189 0.000014215 0.000053625 -0.000007983 -0.000078307 -0.000028072 -0.000034988 0.000020041 -0.000028576 0.000023051 0.000041687 -0.000003958 0.000004934 -0.000031663 0.000039606 -0.000005567 0.000017538 -0.000059649 -0.000022789 -0.000024475 -0.000072086 0.000016521 0.000026841 0.000033808 0.000011332 -0.000043478 0.000040388 0.000000285 -0.000015658 -0.000020175 -0.000015733 0.000006723 0.000021044 -0.000046255 0.000064843 -0.000018834 0.000003175 -0.000119766 0.000098425 0.000000671 -0.000009562 0.000010562 0.000007100 -0.000012009 0.000003898 -0.000000158 0.000004382 0.000014926 0.000012843 0.000005462 0.000010576 -0.000002636 -0.000000838 -0.000005898 0.000013575 -0.000012327 -0.000013332 0.000010917 0.000000011 0.000006156 -0.000001051 -0.000016040 -0.000012005 0.000001926 0.000005389 0.000005798 0.000006738 0.000019378 0.000002847 0.000004366 -0.000018043 -0.000021642 -0.000011919 -0.000005299 -0.000013079 -0.000016293 -0.000023278 0.000003391 -0.000011726 -0.000009215 0.000006314 -0.000010784 -0.000000170 0.000085887 0.000070144 -0.000013438 0.000029844 0.000000218 0.000001808 -0.000016684 -0.000006371 0.000001631 0.000004106 -0.000004470 0.000019996 -0.000014051 -0.000009621 -0.000012348 0.000018624 -0.000004433 359.2803095999997 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216084 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20F3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.2803095999997 0 1 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21421.inp" -scrdir="/scratch/" chk=000216084-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216084 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 32 19 19 19 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000039 0.070562 0.025064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.100318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.4086501228 308 716 308 99 99 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 46 46 46 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 0 359.2803095999997 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.885096 0.000000 7.913006 2.269467 0.000000 7.910075 2.269711 2.259847 0.000000 4.694857 9.187567 9.163696 9.229244 0.000000 4.880897 10.924413 10.880367 10.543471 2.636338 0.000000 5.005118 12.027684 11.769229 11.575319 3.469887 1.492490 0.000000 5.983307 11.510072 11.673815 11.084620 3.799023 1.490889 2.473871 0.000000 6.513377 13.253055 13.102025 12.938017 4.304425 2.503141 1.541757 2.941401 0.000000 7.308619 12.769177 13.010379 12.486917 4.574161 2.498691 2.939027 1.541637 2.533705 0.000000 7.435415 13.786001 13.821653 13.432464 5.137698 2.946601 2.542560 2.541979 1.545753 1.545905 0.000000 3.622965 9.684052 9.531537 9.165578 2.431126 1.486549 2.482774 2.490166 3.840886 3.843140 4.373548 0.000000 3.281262 8.947610 8.674435 8.653777 1.454171 2.475780 3.175541 3.768613 4.432350 4.880919 5.313182 1.571165 0.000000 2.891330 7.503599 7.170244 7.159032 2.446067 3.808381 4.618379 4.892547 5.933953 6.150925 6.732315 2.558555 1.519676 0.000000 1.815146 7.353826 6.661553 6.651433 3.776754 4.691013 5.279847 5.752914 6.731475 7.114725 7.566239 3.290963 2.571312 1.429704 0.000000 4.142487 6.479581 6.461349 6.457103 2.780175 4.610613 5.636236 5.507580 6.804101 6.690414 7.486493 3.514547 2.539432 1.394832 2.415111 0.000000 2.678001 6.207236 5.351753 5.343639 4.939969 6.010661 6.680221 6.960225 8.133404 8.367690 8.914688 4.572187 3.892774 2.505439 1.418764 2.851264 0.000000 4.056462 4.886712 4.344476 4.336651 5.132379 6.570867 7.450708 7.420312 8.814513 8.784604 9.517252 5.195120 4.423925 2.904527 2.469172 2.501143 1.445859 0.000000 4.623604 5.078244 5.063822 5.060965 4.209913 5.952299 6.981205 6.758442 8.205512 8.007640 8.854837 4.742019 3.872861 2.476243 2.817025 1.436463 2.482163 1.449105 0.000000 2.658066 6.776856 5.538338 5.537203 6.149183 6.915584 7.392959 7.858436 8.901800 9.299428 9.712126 5.468584 4.947755 3.746815 2.387294 4.287447 1.449548 2.605256 3.871936 0.000000 5.189945 3.719935 3.005360 2.996165 6.505863 7.959611 8.861182 8.739022 10.232353 10.120658 10.902541 6.572006 5.847453 4.328095 3.793776 3.792697 2.520579 1.424450 2.477320 3.116553 0.000000 6.054030 4.181238 4.709480 4.714529 5.056997 6.954493 8.089921 7.628778 9.199574 8.781643 9.761660 5.875216 5.035250 3.781113 4.248837 2.496951 3.788055 2.479561 1.431818 5.078516 2.831488 0.000000 6.467897 2.432965 2.437834 2.437513 7.046235 8.694179 9.717366 9.388360 11.003024 10.702341 11.608470 7.392971 6.637245 5.153057 4.921893 4.277700 3.794321 2.453877 2.841240 4.516888 1.402137 2.437064 0.000000 1.803822 8.150055 6.880078 6.881345 6.168951 6.555307 6.784078 7.545689 8.303801 8.950582 9.166951 5.190080 4.818493 3.969545 2.552287 4.881081 2.368556 3.762129 4.826434 1.377809 4.468240 6.156340 5.861074 0.000000 6.844151 2.785902 3.547206 3.555416 6.427390 8.256393 9.380112 8.895130 10.540917 10.096281 11.092364 7.099814 6.301418 4.940887 5.115042 3.777565 4.301931 2.856872 2.465085 5.346853 2.460877 1.395361 1.427210 6.594762 0.000000 7.679340 1.412043 1.426060 1.426416 8.544788 10.160702 11.178616 10.817551 12.484858 12.150776 13.074850 8.835841 8.114568 6.617515 6.263534 5.777086 5.015088 3.814301 4.340648 5.441560 2.494773 3.814436 1.499499 6.819246 2.542399 0.000000 4.485989 11.731285 11.321357 11.324643 3.182731 2.119241 1.105180 3.416408 2.184000 3.931584 3.502298 2.654644 2.801131 4.236800 4.831999 5.333826 6.250546 7.075759 6.665118 6.929540 8.491527 7.825041 9.388932 6.289628 9.100222 10.846470 0.000000 4.869179 12.398750 12.050039 11.746485 4.352784 2.150216 1.118284 2.770548 2.187901 3.372924 2.839200 2.795510 3.755560 5.042320 5.447963 6.177328 6.809993 7.721785 7.429544 7.339686 9.096608 8.618555 10.050291 6.588063 9.843616 11.470165 1.791550 0.000000 5.929262 11.884211 11.965818 11.251964 4.640570 2.155826 2.774026 1.118262 3.369441 2.182110 2.829315 2.814911 4.304089 5.319707 5.943572 6.066252 7.112594 7.704743 7.222659 7.845528 8.985481 8.176768 9.729524 7.421037 9.371090 11.113944 3.771347 2.601243 0.000000 6.196662 10.802908 11.145305 10.446962 3.765845 2.113772 3.414177 1.105395 3.935380 2.187356 3.504299 2.660290 3.851458 4.726775 5.673121 5.093230 6.745392 7.014558 6.254796 7.748289 8.266200 6.984222 8.792884 7.621953 8.221383 10.196347 4.221148 3.763506 1.793720 0.000000 6.851248 13.070016 12.987568 12.943739 3.921836 2.785013 2.170917 3.362587 1.107414 2.820813 2.182718 4.114921 4.387368 5.896596 6.854152 6.615709 8.240035 8.792138 8.048133 9.127439 10.209590 8.939871 10.884182 8.641292 10.313201 12.380887 2.477452 3.095705 4.060177 4.171519 0.000000 6.857676 14.078691 13.794793 13.707250 5.140823 3.450775 2.172529 3.937395 1.106573 3.502814 2.197053 4.645461 5.153572 6.647368 7.311194 7.619899 8.727698 9.519683 9.006031 9.375513 10.939188 10.063400 11.782169 8.647565 11.389408 13.254962 2.522712 2.484656 4.179270 4.977886 1.784536 0.000000 8.123800 13.289324 13.647376 12.970602 5.527795 3.447440 3.937774 2.172794 3.502764 1.106578 2.196879 4.651697 5.811234 6.980856 7.914031 7.446615 9.103975 9.474808 8.696388 10.021209 10.761831 9.400830 11.298130 9.698174 10.675831 12.712230 4.976620 4.187523 2.479873 2.525934 3.841192 4.359241 0.000000 7.639675 12.549663 12.884713 12.465345 4.222970 2.774521 3.352495 2.170694 2.816899 1.107550 2.182374 4.110911 4.854025 6.118617 7.242069 6.486767 8.476018 8.754543 7.830397 9.527679 10.086228 8.482297 10.559535 9.287299 9.830372 12.021849 4.158240 4.056420 3.091865 2.483087 2.652026 3.839334 1.785816 0.000000 7.446125 14.187044 14.151570 13.662670 5.825895 3.369341 2.829401 2.825807 2.181548 2.181366 1.109653 4.624198 5.753346 7.110569 7.776915 7.973267 9.106223 9.817355 9.288105 9.772657 11.182277 10.271744 11.969334 9.127500 11.558311 13.407560 3.843588 2.671471 2.657080 3.841487 3.094998 2.501547 2.502761 3.094842 0.000000 8.475291 14.677606 14.769736 14.415206 5.897229 3.945595 3.505613 3.505372 2.192994 2.193238 1.105899 5.408660 6.240357 7.685007 8.580552 8.371546 9.935738 10.494121 9.761447 10.765027 11.883034 10.603037 12.540416 10.225271 11.955284 14.015957 4.348195 3.852126 3.841244 4.351526 2.504579 2.558478 2.556428 2.506643 1.780652 0.000000 3.001558 9.985649 9.645267 9.229134 3.394126 2.178228 2.663710 3.023038 4.163131 4.406543 4.710006 1.111555 2.226314 2.946431 3.184876 4.111392 4.446950 5.325688 5.170533 5.072013 6.657318 6.424503 7.634769 4.572517 7.542130 9.018691 2.792373 2.536611 2.942762 3.353664 4.657437 4.782142 5.147462 4.880793 4.717328 5.797327 0.000000 4.126054 9.117859 9.172868 8.600960 2.796673 2.108915 3.396221 2.533498 4.605235 3.993230 4.851886 1.104816 2.182868 2.667142 3.454899 3.275246 4.517272 4.918342 4.376153 5.512163 6.217809 5.378778 6.923372 5.449570 6.568460 8.341519 3.714713 3.661480 2.847437 2.243483 4.839336 5.507543 4.616227 4.225623 5.095278 5.863412 1.796892 0.000000 2.943979 9.566227 9.058799 9.217719 2.113206 2.876114 3.026642 4.319912 4.297527 5.306871 5.424743 2.203102 1.114972 2.151839 2.760494 3.331278 4.140248 4.899190 4.555245 4.976474 6.305635 5.788603 7.210071 4.613232 6.996384 8.654616 2.307463 3.548868 4.761454 4.636539 4.287589 4.807264 6.309746 5.335889 5.816300 6.327206 2.471313 3.087529 0.000000 5.022093 6.915758 7.155351 7.161178 2.357438 4.452142 5.570133 5.265525 6.544968 6.275559 7.161874 3.656107 2.710421 2.135754 3.402398 1.094377 3.945296 3.494531 2.201932 5.379236 4.675955 2.742026 4.922725 5.922561 4.132967 6.403867 5.340085 6.262323 5.989533 4.778231 6.216447 7.430926 7.020923 5.912047 7.771749 7.956421 4.482867 3.373081 3.598937 0.000000 5.164048 10.023005 10.072707 10.006458 1.017496 1.892376 2.792396 2.965637 3.446928 3.585612 4.165286 2.251611 1.941419 3.203398 4.463269 3.625931 5.699125 5.963947 5.057729 6.848697 7.346138 5.878495 7.894685 6.751356 7.256705 9.393223 2.764075 3.756120 3.899193 3.053256 3.069903 4.375275 4.563464 3.225182 4.905293 4.905328 3.276482 2.665218 2.522622 3.156524 0.000000 3.707608 6.355300 4.913528 4.917034 7.141503 7.968214 8.477548 8.861771 9.988785 10.322925 10.775042 6.506902 5.992230 4.715353 3.421024 5.063747 2.251066 2.965503 4.382679 1.092201 2.952379 5.394001 4.312331 2.166450 5.379659 4.961445 8.021603 8.404707 8.825597 8.695108 10.211393 10.464855 11.012350 10.547786 10.819734 11.832923 6.112455 6.470488 6.049254 6.153684 7.869563 0.000000 5.261684 4.071863 2.853063 2.837166 7.300107 8.585861 9.391129 9.379235 10.821947 10.808423 11.517098 7.146438 6.489114 4.989367 4.174260 4.683172 2.767851 2.187262 3.473369 2.811864 1.094631 3.925986 2.163068 4.182680 3.448554 2.683766 8.995562 9.521659 9.523556 8.967859 10.875262 11.466059 11.447316 10.855122 11.716765 12.530829 7.074141 6.849758 6.834078 5.639797 8.123242 2.283964 0.000000 6.682072 4.820582 5.620732 5.629539 4.830628 6.840787 8.037466 7.443401 9.003814 8.458781 9.506591 5.950193 5.116285 4.103453 4.870951 2.711809 4.659896 3.468256 2.180787 6.023318 3.926939 1.095465 3.434037 7.006566 2.161849 4.701335 7.825132 8.672502 8.107078 6.742849 8.643896 9.916789 9.054783 8.040881 10.107140 10.270723 6.658363 5.424244 5.942953 2.498103 5.593338 6.423180 5.021448 0.000000 2.512316 8.929845 7.507162 7.512902 7.117465 7.303860 7.381016 8.267955 8.887636 9.653959 9.757310 6.000996 5.733732 5.008542 3.610511 5.965072 3.424176 4.774345 5.898018 2.228526 5.329241 7.205341 6.731250 1.088602 7.567489 7.558688 6.881619 7.058988 8.038944 8.423057 9.303720 9.127302 10.384465 10.066297 9.623329 10.815373 5.255445 6.317875 5.417339 6.998763 7.647413 2.643682 4.877688 8.078479 0.000000 7.926902 2.410235 3.787754 3.802694 7.181133 9.071623 10.246447 9.639612 11.337532 10.773498 11.837888 7.991815 7.203931 5.912041 6.181897 4.664867 5.395178 3.949990 3.459694 6.419005 3.444163 2.170079 2.185885 7.681526 1.093269 2.753166 9.995043 10.757239 10.162700 8.899818 11.051715 12.220033 11.309742 10.438402 12.348897 12.657043 8.501280 7.408816 7.935679 4.838338 7.985173 6.393541 4.340192 2.503877 8.644094 0.000000 C20H20F3NOS 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 0 359.2803095999997 AuxInfo=1/0/N:11,9,10,22,25,20,7,8,24,16,21,12,19,23,17,18,14,13,15,26,2,3,4,6,5,1/E:(2,3)(7,8)(21,22,23)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:46SFFFONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s5s12;s13;s1s14;s14;s15;s17;s16s18;s17;s18;s19;s21;s1s20;s22s23;s2s3s4s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s5;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4213672 0.0725798 0.0651712 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= 20100 NPrTT= 102080 LenC2= 15686 LenP2D= 48168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.34D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1599.67452736479 -1599.69349617493 -0.018968810137 -1600.11060688606 -0.417110711130 -1600.13641956372 -0.025812677658 -1600.16674028240 -0.030320718686 -1600.16979696498 -0.003056682582 -1600.17008439195 -0.000287426964 -1600.17011851823 -0.000034126279 -1600.17012449265 -0.000005974419 -1600.17050145028 -0.000376957628 -1600.17051125033 -0.000009800052 -1600.17050997182 0.000001278510 -1600.17051150144 -0.000001529622 -1600.17051151933 -0.000000017896 -1600.17051152052 -0.000000001183 -1600.17051152073 -0.000000000207 -1600.17051152074 -0.000000000017 -1600.17051152 17 1.593328535769e+03 -8.562807843824e+03 2.966900146412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.65D+02 1.48D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.50D+02 2.45D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.29D+00 9.10D-02. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 8.35D-04 2.75D-03. 97 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.59D-07 2.74D-05. 15 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.90D-11 5.08D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 7.92D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.177 -28.237 269.527 9.730 14.897 143.482 624.876 -84.951 585.879 36.578 55.555 248.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8022.200S 2017-11-23T01:54:38.000+01:00 -88.12857 -24.30180 -24.29323 -24.29305 -18.74452 -14.01822 -10.14607 -9.96244 -9.95168 -9.94529 -9.94329 -9.93769 -9.93694 -9.93450 -9.93406 -9.93374 -9.93314 -9.93229 -9.93085 -9.92562 -9.92530 -9.92114 -9.91130 -9.90446 -9.90438 -9.90366 -7.73006 -5.75209 -5.74740 -5.74129 -1.18001 -1.10704 -1.09804 -0.92641 -0.85755 -0.83227 -0.80316 -0.76355 -0.73707 -0.72699 -0.71574 -0.69536 -0.67257 -0.67069 -0.66373 -0.63472 -0.59969 -0.57721 -0.57672 -0.56674 -0.55331 -0.54432 -0.52203 -0.50926 -0.50646 -0.50611 -0.50266 -0.47674 -0.45732 -0.45357 -0.44039 -0.43900 -0.43217 -0.41965 -0.41557 -0.41149 -0.40340 -0.39642 -0.38721 -0.38351 -0.38295 -0.38161 -0.37698 -0.37626 -0.36870 -0.36705 -0.35622 -0.35422 -0.35256 -0.35046 -0.33793 -0.33630 -0.33573 -0.33433 -0.32800 -0.31768 -0.31238 -0.31023 -0.29676 -0.29396 -0.28688 -0.28551 -0.27560 -0.27000 -0.24846 -0.22082 -0.21388 -0.20498 -0.19439 -0.09232 -0.06176 -0.05385 -0.01701 0.00147 0.02179 0.03151 0.03684 0.04921 0.05409 0.07697 0.08328 0.08604 0.08964 0.09045 0.09169 0.09881 0.10500 0.10890 0.11578 0.11961 0.12569 0.12975 0.13343 0.13681 0.14008 0.14688 0.15284 0.15312 0.16149 0.16307 0.17286 0.17952 0.18065 0.18251 0.18757 0.19214 0.19376 0.19994 0.20398 0.20898 0.22366 0.22883 0.23568 0.23921 0.24124 0.24289 0.24821 0.25032 0.26232 0.26836 0.26983 0.27502 0.28226 0.28412 0.28778 0.29219 0.29255 0.29831 0.30722 0.31193 0.31384 0.31885 0.32960 0.33134 0.33894 0.34528 0.34607 0.35004 0.35162 0.35577 0.35626 0.36157 0.37065 0.37252 0.38099 0.38906 0.39469 0.40194 0.40496 0.41033 0.41363 0.41707 0.41853 0.43111 0.43606 0.44119 0.44822 0.45335 0.46575 0.47085 0.47147 0.48023 0.48587 0.49763 0.50216 0.51123 0.52610 0.54263 0.54963 0.55933 0.57039 0.57571 0.58954 0.59500 0.60106 0.60744 0.64054 0.64359 0.65074 0.66030 0.66938 0.68935 0.71439 0.73849 0.75474 0.75715 0.76829 0.77868 0.77957 0.79797 0.81975 0.82285 0.82992 0.83658 0.86516 0.88467 0.89659 0.90484 0.90826 0.91207 0.92235 0.93191 0.94918 0.95918 0.96000 0.96441 0.97256 0.98066 0.99026 1.00024 1.00336 1.01813 1.03697 1.05136 1.06282 1.07020 1.07894 1.09139 1.09818 1.10392 1.10782 1.11294 1.13037 1.13979 1.14560 1.15558 1.16974 1.17612 1.17963 1.19439 1.20320 1.20672 1.21764 1.24522 1.25467 1.26373 1.31782 1.36599 1.39046 1.40936 1.43257 1.44368 1.45106 1.54823 1.76737 1.77338 1.87089 2.20381 5.09602 5.13490 5.25158 7.49807 22.24585 22.39854 22.46620 22.47071 22.48145 22.56134 22.56990 22.57829 22.58155 22.61002 22.63149 22.64839 22.65737 22.66187 22.68260 22.71136 22.72477 22.76185 22.77358 22.81551 31.52224 41.56088 52.90263 52.94320 53.07086 191.76971 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 S F F F O N 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 0.229901 -0.163792 -0.169000 -0.169929 -0.474764 -0.171755 -0.343113 -0.362694 -0.401524 -0.389144 -0.397925 -0.412465 -0.233188 0.621830 -0.786562 -0.705791 0.461653 0.262976 0.488851 -0.248683 -0.475104 -0.455257 0.305209 -0.531310 -0.404483 0.226028 0.228327 0.190898 0.186682 0.222804 0.207978 0.202208 0.201006 0.205953 0.192456 0.221431 0.222790 0.243272 0.224126 0.301038 0.360419 0.247331 0.254664 0.254930 0.266280 0.265442 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 S F F F O N C C C C C C C C C C C C C C C C C C C C 0.229901 -0.163792 -0.169000 -0.169929 -0.114345 -0.171755 0.076113 0.046791 0.008662 0.017815 0.015961 0.053598 -0.009062 0.621830 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.8273 9.3883 25.8115 29.0852 61.7101 72.8023 93.4022 100.3277 108.1201 139.5400 145.8543 160.2127 188.6374 223.5819 226.0500 256.5694 264.5527 290.8912 312.4544 322.1237 340.7322 367.7557 377.5061 386.0028 399.1768 420.3870 446.3337 448.9271 472.7712 473.7396 483.4816 509.2677 524.1733 537.3962 587.1939 599.1395 606.8411 614.0878 636.5551 656.3074 673.3510 689.7724 711.9636 741.0898 758.5180 769.5945 792.0115 800.2888 817.2006 840.0858 844.7460 852.4281 858.1152 879.7990 894.3747 900.3365 906.3849 907.1897 938.0498 953.2208 975.0042 985.4041 989.7447 1003.3372 1008.3629 1017.2992 1048.0656 1054.8301 1058.3772 1069.4150 1082.9273 1103.9047 1109.2435 1118.5849 1149.2421 1154.2086 1158.4433 1174.0510 1194.1056 1247.1343 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