Gaussian 09 GINC-KIMIK2019 CBGUSER 000180381 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21184.inp" -scrdir="/scratch/" chk=000180381.chk nprocshared=4 mem=7GB #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 000180381 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 14 15 20 23 4 5 6 24 7 25 26 8 27 28 9 29 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 16 41 42 17 43 44 18 19 20 45 21 46 22 22 47 48 49 50 51 1.3776 1.4635 1.3768 1.4487 1.5471 1.5441 1.5422 1.1197 1.503 1.108 1.1096 1.5264 1.109 1.1077 1.5268 1.107 1.109 1.4095 1.3996 1.0957 1.0953 1.0969 1.0957 1.0957 1.0962 1.3889 1.0899 1.4002 1.0899 1.4112 1.0868 1.3983 1.0839 1.5274 1.1028 1.1034 1.5056 1.1084 1.1179 1.4041 1.3997 1.3969 1.0887 1.4031 1.0854 1.4119 1.3897 1.0904 1.086 1.0939 1.0972 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 4 4 4 5 5 6 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 4 4 10 5 5 5 31 31 32 6 6 6 34 34 35 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 41 15 15 15 17 17 43 16 16 18 17 17 20 17 17 21 2 2 18 19 19 22 20 20 21 2 2 2 49 49 50 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 23 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 14 39 39 14 40 40 12 13 13 16 41 42 41 42 42 17 43 44 43 44 44 18 19 19 20 45 45 21 46 46 18 22 22 22 47 47 21 48 48 49 50 51 50 51 51 118.2113 117.8056 110.6797 110.6418 107.92 112.3193 107.1572 107.923 112.3299 109.6345 109.4427 110.7694 109.5187 104.8735 114.576 108.57 109.1019 109.1962 109.4211 105.5896 112.6753 109.8906 109.1224 109.8197 109.2382 105.8616 119.9915 120.7138 119.2944 111.0648 111.8489 111.3845 107.415 107.4593 107.4461 111.0512 111.6399 111.6227 107.3958 107.3976 107.51 120.8146 119.5916 119.5938 121.082 119.9452 118.9728 118.712 121.8251 119.462 118.4473 119.7166 121.8361 112.7429 125.6075 121.6495 103.1547 107.9516 108.9688 112.4566 113.0382 110.8266 112.8559 109.6207 108.6844 111.3636 108.6639 105.3383 119.2089 120.3861 120.4009 118.5401 119.2268 122.2332 119.8933 120.5803 119.5264 125.3463 112.6896 121.964 120.9479 119.4363 119.6158 118.2535 119.6433 122.1032 110.2675 101.8279 110.3349 111.1341 111.7413 111.1211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 23 23 20 20 20 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 11 11 4 4 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 1 41 41 41 42 42 42 15 15 43 43 44 44 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 2 2 18 18 19 19 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 15 15 15 20 20 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 13 16 41 42 18 22 49 50 51 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 1 13 1 13 1 12 1 12 17 43 44 17 43 44 17 43 44 18 19 18 19 18 19 20 45 20 45 21 46 21 46 2 22 2 22 22 47 22 47 21 48 21 48 20 48 20 48 179.5533 -0.5302 176.3898 -64.3963 56.0385 -0.084 179.884 62.2942 -179.6703 -61.6206 -163.0469 73.3417 -41.1743 71.7861 -51.8253 -166.3413 -46.0818 -169.6932 75.7908 -60.4123 177.2399 62.6341 63.801 -58.5468 -173.1526 -177.8465 59.8057 -54.8001 -167.5731 69.6109 -46.052 68.1927 -54.6233 -170.2862 -49.7071 -172.5231 71.8141 75.4822 -104.7298 -161.5422 18.2458 -46.347 133.441 -175.4033 64.5981 -55.6605 -53.3959 -173.3945 66.3469 61.7223 -58.2763 -178.5349 178.568 58.7438 -61.6172 -58.5764 -178.4005 61.2385 57.1126 -62.7116 176.9274 179.8822 -0.0597 0.0912 -179.8507 -179.8091 0.1492 -0.0196 179.9387 -0.0478 -179.6956 179.8941 0.2463 -0.0923 179.9421 179.9491 -0.0165 179.8518 -0.0686 -0.4919 179.5877 -179.7721 0.1376 0.1928 -179.8976 -91.167 144.0858 29.4402 152.7871 28.0398 -86.6057 26.3579 -98.3894 146.9651 53.4548 -127.2825 177.2461 -3.4913 -67.1641 112.0986 179.4196 -0.5841 0.157 -179.8467 -179.25 0.6762 0.0038 179.93 179.7779 -0.1872 -0.2182 179.8167 -0.1433 179.9147 179.9297 -0.0123 -179.9166 0.13 0.0526 -179.9008 0.1147 -179.9331 -179.9434 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15274 LenP2D= 46367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00249 0.00277 0.00302 0.00340 0.00428 0.00462 0.00700 0.00977 0.01052 0.01464 0.01529 0.01905 0.01950 0.02005 0.02022 0.02034 0.02059 0.02062 0.02065 0.02074 0.02081 0.02088 0.02094 0.02097 0.02125 0.02144 0.02153 0.02160 0.02544 0.03242 0.03296 0.03353 0.03982 0.04257 0.04695 0.04751 0.04831 0.05058 0.05329 0.05410 0.05437 0.05463 0.05555 0.05575 0.05765 0.05871 0.08615 0.08798 0.09527 0.09665 0.09936 0.10589 0.11043 0.12334 0.12524 0.12937 0.12997 0.13706 0.15484 0.15785 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16015 0.16022 0.16041 0.16090 0.16238 0.16483 0.17781 0.21017 0.21876 0.21999 0.22003 0.22300 0.22762 0.22990 0.23350 0.23520 0.23725 0.24068 0.24601 0.25065 0.25211 0.25597 0.26872 0.27531 0.28028 0.28324 0.28851 0.29768 0.29892 0.30908 0.31624 0.31818 0.32146 0.32605 0.32707 0.32742 0.32797 0.32841 0.32853 0.32949 0.33108 0.33422 0.33481 0.33994 0.34074 0.34161 0.34165 0.34178 0.34185 0.34262 0.34355 0.34404 0.34766 0.34821 0.34829 0.35189 0.35278 0.35286 0.35375 0.35588 0.37344 0.39368 0.40868 0.41113 0.41557 0.42007 0.44265 0.44609 0.45135 0.45247 0.45394 0.45776 0.46812 0.47891 0.49687 0.51806 RFO step: Lambda=-4.11646035D-08. 1 2 0.00134602 0.00000072 0.00000030 0.00000004 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 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 2.65875 2.79132 2.65578 2.76825 2.95532 2.94141 2.93283 2.10269 2.87701 2.09257 2.09683 2.92234 2.09326 2.09684 2.91847 2.09635 2.09325 2.68927 2.67320 2.08930 2.08883 2.08890 2.08940 2.09158 2.08909 2.65715 2.07356 2.67507 2.07304 2.67934 2.06911 2.67473 2.06711 2.90516 2.09709 2.09517 2.88263 2.09113 2.09390 2.68432 2.67483 2.67274 2.06548 2.67772 2.07197 2.67988 2.65815 2.07083 2.06771 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2.65720 2.07355 2.67504 2.07304 2.67928 2.06910 2.67474 2.06709 2.90517 2.09710 2.09513 2.88259 2.09115 2.09387 2.68432 2.67483 2.67271 2.06549 2.67772 2.07196 2.67987 2.65817 2.07082 2.06770 2.09311 2.07880 2.09285 2.05475 2.04920 1.93809 1.93736 1.86780 1.98316 1.86025 1.87047 1.98956 1.90336 1.88441 1.91261 1.90875 1.86063 2.01505 1.90427 1.88694 1.90113 1.89977 1.84961 1.99415 1.90730 1.88863 1.91239 1.90403 1.85187 2.10221 2.12931 2.05167 1.93021 1.94919 1.94870 1.87571 1.87527 1.88142 1.93693 1.93581 1.95226 1.87924 1.87699 1.87954 2.12106 2.08326 2.07881 2.12801 2.08024 2.07493 2.09217 2.11958 2.07134 2.08214 2.08470 2.11634 2.01454 2.17731 2.09132 1.88072 1.89697 1.91616 1.92658 1.93807 1.90483 2.01096 1.87871 1.87204 1.90372 1.92997 1.86216 2.10183 2.09903 2.08231 2.09377 2.06771 2.12166 2.09866 2.09114 2.09338 2.16667 2.01016 2.10635 2.10614 2.09253 2.08451 2.07910 2.07629 2.12779 1.94315 1.83488 1.94413 1.91520 1.90861 1.91671 3.11000 -0.02511 3.13804 -1.05718 1.02516 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0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.005927 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.566401e-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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 14 15 20 23 4 5 6 24 7 25 26 8 27 28 9 29 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 16 41 42 17 43 44 18 19 20 45 21 46 22 22 47 48 49 50 51 1.407 1.4771 1.4054 1.4649 1.5639 1.5565 1.552 1.1127 1.5224 1.1073 1.1096 1.5464 1.1077 1.1096 1.5444 1.1093 1.1077 1.4231 1.4146 1.1056 1.1054 1.1054 1.1057 1.1068 1.1055 1.4061 1.0973 1.4156 1.097 1.4178 1.0949 1.4154 1.0939 1.5373 1.1097 1.1087 1.5254 1.1066 1.108 1.4205 1.4155 1.4144 1.093 1.417 1.0964 1.4181 1.4066 1.0958 1.0942 1.1076 1.1001 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 14 20 4 4 4 5 5 6 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 4 4 10 5 5 5 31 31 32 6 6 6 34 34 35 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 41 15 15 15 17 17 43 16 16 18 17 17 20 17 17 21 2 2 18 19 19 22 20 20 21 2 2 2 49 49 50 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 23 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 14 39 39 14 40 40 12 13 13 16 41 42 41 42 42 17 43 44 43 44 44 18 19 19 20 45 45 21 46 46 18 22 22 22 47 47 21 48 48 49 50 51 50 51 51 117.732 117.4101 111.0505 111.0025 107.0237 113.617 106.5803 107.1716 113.9894 109.0575 107.9746 109.5837 109.3634 106.602 115.4549 109.1029 108.1126 108.9285 108.8506 105.975 114.2514 109.2745 108.2137 109.5731 109.0983 106.1056 120.4424 122.003 117.5545 110.5933 111.6823 111.6547 107.4685 107.4446 107.7945 110.9817 110.9121 111.8587 107.6708 107.5431 107.6878 121.528 119.3599 119.109 121.9233 119.1906 118.8858 119.8708 121.4489 118.6748 119.2993 119.4463 121.2543 115.4251 124.7499 119.824 107.7628 108.6881 109.7933 110.3843 111.0367 109.1354 115.2267 107.6354 107.2673 109.0724 110.5772 106.6903 120.4283 120.2649 119.3056 119.9664 118.4733 121.5573 120.2446 119.8135 119.9418 124.1395 115.1765 120.684 120.6747 119.8909 119.4343 119.1229 118.9603 121.9168 111.3331 105.1292 111.3914 109.7329 109.3568 109.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 23 23 20 20 20 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 11 11 4 4 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 1 41 41 41 42 42 42 15 15 43 43 44 44 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 2 2 18 18 19 19 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 15 15 15 20 20 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 13 16 41 42 18 22 49 50 51 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 1 13 1 13 1 12 1 12 17 43 44 17 43 44 17 43 44 18 19 18 19 18 19 20 45 20 45 21 46 21 46 2 22 2 22 22 47 22 47 21 48 21 48 20 48 20 178.1691 -1.4683 179.8215 -60.544 58.7643 -0.8439 179.2074 62.4346 -178.8096 -59.9192 -163.2663 73.9222 -41.5374 69.3193 -53.4922 -168.9519 -47.3143 -170.1258 74.4146 -65.0772 171.894 57.0767 60.8975 -62.1314 -176.9486 178.6974 55.6686 -59.1487 -173.9609 62.892 -52.2238 60.039 -63.108 -178.2239 -57.4182 179.4347 64.3188 69.9306 -109.9604 -167.5456 12.5633 -51.0278 129.0812 178.7753 59.1398 -61.6375 -58.1036 -177.7391 61.4836 57.0168 -62.6186 176.6041 175.4514 55.8103 -64.4373 -61.5632 178.7956 58.5481 54.2019 -65.4393 174.3131 -179.845 0.7963 0.0508 -179.3079 179.8252 -0.3601 -0.0688 179.7458 0.0107 -179.129 179.371 0.2313 0.025 179.9096 -179.7902 0.0944 -179.7129 -0.0563 -0.5495 179.1071 179.6614 0.0388 -0.221 -179.8436 -77.0908 160.985 46.5035 164.3563 42.4321 -72.0495 43.1859 -78.7383 166.7802 56.3348 -124.0658 177.4821 -2.9185 -65.4924 114.107 179.9653 -0.6602 0.3621 179.7366 -179.5925 0.29 0.0113 179.8938 179.5286 -0.5254 0.1738 -179.8802 -0.23 179.8816 179.8876 -0.0008 -179.743 0.1858 0.3064 -179.7648 0.0716 -179.8551 179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4772563 0.0948827 0.0847301 -9.94081 -9.90645 -9.90082 -9.89953 -9.89919 -9.89851 -9.89788 -9.89625 -9.89556 -9.89305 -9.88937 -9.88905 -9.88711 -9.88662 -9.88439 -9.88064 -9.87480 -9.87301 -0.97721 -0.97323 -0.78403 -0.77740 -0.74159 -0.72360 -0.69032 -0.68192 -0.67712 -0.67067 -0.66222 -0.63225 -0.62042 -0.58878 -0.57117 -0.55391 -0.54705 -0.53227 -0.52350 -0.51653 -0.48624 -0.47910 -0.47415 -0.43500 -0.42978 -0.42818 -0.42452 -0.42032 -0.41413 -0.41236 -0.39663 -0.38973 -0.38222 -0.37820 -0.37571 -0.36838 -0.36471 -0.36141 -0.35626 -0.35542 -0.33976 -0.33419 -0.32687 -0.32639 -0.31860 -0.31617 -0.31187 -0.31033 -0.29852 -0.29534 -0.29278 -0.28026 -0.27970 -0.27086 -0.26904 -0.26729 -0.26002 -0.25760 -0.22689 -0.21652 -0.18504 -0.18343 -0.03447 -0.02824 -0.01808 -0.01423 0.05515 0.05981 0.08158 0.08684 0.09117 0.09369 0.09496 0.09966 0.10611 0.10838 0.11127 0.11457 0.12268 0.13060 0.13862 0.13923 0.14399 0.14538 0.14608 0.15321 0.15755 0.15925 0.16392 0.16757 0.17310 0.17347 0.17764 0.18017 0.18336 0.18451 0.18746 0.19107 0.19175 0.20112 0.20426 0.20525 0.21481 0.21693 0.22065 0.22446 0.22979 0.23319 0.23828 0.24262 0.24556 0.26030 0.26710 0.27513 0.27789 0.28007 0.28837 0.29284 0.29874 0.30186 0.30312 0.30844 0.31048 0.31580 0.31723 0.32448 0.32852 0.33294 0.34358 0.34600 0.35688 0.35978 0.36444 0.36626 0.37464 0.37549 0.37974 0.38569 0.38740 0.39118 0.39636 0.39905 0.40515 0.41234 0.41591 0.41956 0.42292 0.42749 0.43647 0.43863 0.44625 0.45133 0.45281 0.45772 0.46176 0.46986 0.47715 0.48426 0.48686 0.50493 0.50907 0.52900 0.53441 0.54301 0.54593 0.55236 0.56482 0.56825 0.57628 0.61233 0.61756 0.63307 0.64238 0.64556 0.65379 0.65999 0.66661 0.67199 0.69124 0.71280 0.71980 0.73972 0.76449 0.77550 0.78938 0.80734 0.82637 0.85236 0.87332 0.88032 0.88649 0.89611 0.92155 0.93032 0.93833 0.94241 0.95031 0.96302 0.97593 0.99211 1.00226 1.00893 1.02683 1.03602 1.04725 1.05145 1.05948 1.07133 1.07437 1.08008 1.09252 1.09662 1.10577 1.12008 1.12106 1.13104 1.13133 1.13847 1.14567 1.16332 1.17489 1.18346 1.19651 1.21342 1.22121 1.23113 1.24885 1.28673 1.29111 1.31187 1.35346 1.37903 1.40348 1.42049 1.44346 1.44680 1.50771 1.51273 1.80334 1.83618 22.31463 22.32992 22.50478 22.52619 22.53048 22.55179 22.56625 22.58319 22.58470 22.58914 22.63391 22.65888 22.66516 22.69144 22.69587 22.69772 22.71622 22.72084 22.73885 22.80725 22.81653 41.57434 41.58638 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 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.6963 0.7288 -0.2687 1.8657 -141.8664 -138.3808 -134.2532 -7.4690 2.8732 -7.6738 -3.6996 -0.2140 3.9136 -7.4690 2.8732 -7.6738 -13.5618 -17.5622 52.5624 -31.6994 21.6655 -12.8990 -14.3410 -0.7848 4.7306 9.6850 -13857.5793 -2431.8774 -1002.1275 86.8491 -603.3389 105.0639 -20.0482 -908.4400 36.2967 -2737.9980 -2416.1588 -558.2988 -10.9177 -286.3290 61.6294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4724558 0.0880665 0.0804779 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= 269 269 269 269 269 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15011 LenP2D= 45533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 268 269 269 269 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.690596616588 -965.839884996955 -0.149288380368 -966.119885350460 -0.280000353504 -966.125359932119 -0.005474581660 -966.149771605488 -0.024411673369 -966.150816519596 -0.001044914108 -966.150849780655 -0.000033261059 -966.150867152239 -0.000017371584 -966.150957417015 -0.000090264776 -966.150957354371 0.000000062644 -966.150957966583 -0.000000612212 -966.150958083802 -0.000000117219 -966.150958107944 -0.000000024142 -966.150958108704 -0.000000000761 -966.150958108755 -0.000000000050 -966.150958108782 -0.000000000027 -966.150958109 16 9.620841011333e+02 -5.887824810924e+03 2.139435046679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67373740e-01 2.86721269e-01 -1.05705957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009182061 0.000188180 0.001954417 -0.000209520 -0.012143433 0.002152395 0.000104194 -0.000450944 0.003377871 0.006751140 0.005175791 0.003451957 -0.001419593 -0.008265126 0.006775879 -0.005120479 0.002551333 -0.001400369 0.010870024 0.003160723 -0.001323120 0.003556860 0.001031864 -0.001931740 0.001219380 -0.003731494 -0.003594842 0.003134686 -0.002480498 0.004709545 0.001675875 0.000678750 -0.003784318 0.001367632 -0.000431537 -0.001091229 -0.002206803 0.001069404 -0.004630896 -0.001149452 -0.002839676 0.011268361 -0.000804567 0.003551623 0.010013585 -0.006956988 0.012118169 0.000106322 -0.001470006 0.010740125 -0.000652786 0.003801067 -0.002440967 0.002529503 -0.002069542 0.002175741 -0.001563669 -0.009315107 -0.007101986 -0.005470235 -0.010982981 0.000188946 -0.007041170 0.000367385 0.001959994 0.000130713 -0.005760799 -0.011130325 -0.002064529 0.002335764 0.002311477 -0.003707981 -0.001581957 -0.001712408 -0.001274783 -0.000107063 -0.001875521 0.001696033 0.000912553 0.000524408 0.000552626 -0.000400416 0.000997073 0.000748789 0.000339021 0.000688398 -0.000384833 0.000615359 -0.000293844 0.001046819 0.005642933 -0.001363165 0.002402325 -0.000231639 0.006431874 0.000030933 0.001236211 -0.001934133 -0.004870990 -0.000850152 -0.003389390 -0.005822167 -0.005151175 -0.001272738 0.004552079 0.005047459 -0.002656546 0.001669904 0.002480360 -0.000785466 0.004171961 0.003600883 0.000698768 -0.002675877 -0.004093255 0.000276924 0.002864294 -0.003302293 0.002052702 -0.005646826 0.000254743 0.002972943 -0.004122497 -0.002119251 0.000726636 -0.004510087 -0.001010951 -0.003532731 -0.001642666 0.005110004 0.000629352 -0.006342060 0.002281863 -0.000026062 0.002224164 -0.001462232 0.006697506 -0.002136479 -0.003408639 -0.000459920 -0.002211786 -0.001219080 -0.004899466 0.000096635 0.003312374 0.003902017 0.007614195 0.006932035 -0.000754333 0.004596801 0.008636198 0.002470992 -0.000840169 0.012143433 0.004221986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.162874522790 -966.162918880775 -0.000044357985 -966.163251984210 -0.000333103435 -966.163249462345 0.000002521865 -966.163253277656 -0.000003815311 -966.163253268774 0.000000008882 -966.163253331502 -0.000000062728 -966.163253333333 -0.000000001831 -966.163253333439 -0.000000000106 -966.163253333450 -0.000000000011 -966.163253333 10 9.610544132226e+02 -5.825889296118e+03 2.109103904574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789768 -18.784482 -9.961414 -9.956936 -9.956039 -9.943343 -9.911784 -9.906981 -9.905976 -9.904837 -9.903700 -9.903181 -9.902225 -9.901032 -9.896107 -9.894828 -9.893489 -9.892434 -9.891718 -9.887443 -9.882735 -9.879230 -9.877183 -0.964674 -0.959418 -0.777627 -0.770881 -0.735748 -0.719053 -0.686556 -0.676805 -0.671920 -0.666095 -0.659383 -0.629833 -0.620808 -0.586956 -0.570103 -0.551614 -0.546880 -0.531751 -0.523519 -0.513432 -0.482870 -0.478237 -0.467633 -0.432532 -0.426879 -0.426629 -0.421981 -0.416990 -0.408281 -0.404504 -0.396228 -0.388959 -0.380894 -0.375689 -0.373314 -0.365948 -0.363928 -0.358983 -0.354379 -0.352961 -0.340262 -0.332740 -0.328863 -0.323274 -0.318057 -0.314525 -0.312960 -0.309618 -0.300314 -0.296599 -0.293542 -0.280160 -0.279272 -0.269735 -0.266762 -0.265400 -0.261069 -0.257943 -0.225291 -0.215105 -0.187909 -0.185178 -0.037813 -0.031900 -0.023360 -0.018808 0.048204 0.054440 0.078813 0.084865 0.091238 0.092612 0.095249 0.095946 0.102300 0.104165 0.107794 0.113131 0.120960 0.129809 0.136309 0.138902 0.140894 0.143004 0.149220 0.150351 0.154328 0.157048 0.160722 0.166183 0.168510 0.170270 0.173504 0.174086 0.175286 0.178355 0.181041 0.183377 0.187834 0.194748 0.199724 0.201576 0.205484 0.208912 0.212002 0.225149 0.226945 0.232063 0.234880 0.236596 0.244564 0.252732 0.258986 0.269328 0.274204 0.278778 0.283832 0.287448 0.290490 0.294918 0.297423 0.302808 0.305887 0.314575 0.316569 0.320262 0.323751 0.328147 0.336861 0.343701 0.349931 0.355254 0.356277 0.362180 0.366520 0.369443 0.375755 0.376994 0.385614 0.389089 0.393295 0.397910 0.401889 0.404824 0.407735 0.415158 0.419039 0.423657 0.427267 0.432994 0.436801 0.441003 0.445707 0.446778 0.448005 0.462283 0.471067 0.473507 0.479553 0.501017 0.508174 0.518002 0.521881 0.536786 0.541519 0.545328 0.551501 0.564208 0.565874 0.601223 0.608000 0.617731 0.627118 0.637221 0.646193 0.655820 0.662992 0.672139 0.680795 0.710404 0.716628 0.736095 0.757566 0.770243 0.789539 0.802935 0.826574 0.855425 0.870867 0.876142 0.880943 0.893910 0.906759 0.922033 0.925112 0.933685 0.944947 0.951728 0.971752 0.989642 0.994738 1.003733 1.023480 1.025822 1.038564 1.045274 1.053215 1.058611 1.070945 1.076998 1.082848 1.084542 1.099049 1.112543 1.120018 1.124436 1.127075 1.127955 1.146417 1.154957 1.168520 1.171346 1.189681 1.196111 1.209481 1.226562 1.247162 1.283400 1.285507 1.301234 1.349031 1.374825 1.380237 1.402248 1.426560 1.430516 1.494284 1.503660 1.789676 1.818020 22.311471 22.323242 22.502216 22.519512 22.521187 22.548883 22.559680 22.578619 22.581631 22.584286 22.628654 22.650050 22.658240 22.680249 22.681946 22.689317 22.703475 22.707983 22.723735 22.789566 22.796605 41.564153 41.575038 29.116035 29.116573 15.956888 15.958992 15.956689 15.958345 15.955845 15.955890 15.955324 15.954542 15.954633 15.954784 15.954442 15.956042 15.959396 15.954676 15.955000 15.953148 15.956441 15.958506 15.958220 15.957715 15.957613 2.523095 2.538648 1.499223 1.523803 1.363180 1.510965 1.604164 1.591576 1.662838 1.368800 1.595888 1.572552 1.621801 1.528815 1.482994 1.352645 1.407266 1.498051 1.539813 1.496161 1.343079 1.318696 1.283526 1.283948 1.226579 1.325071 1.216794 1.307893 1.017527 1.160623 1.192500 1.198026 1.191400 1.162857 1.165652 1.147160 1.323280 1.213955 1.285387 1.016491 1.306244 1.217550 1.166186 1.170551 1.253928 1.244099 1.419440 1.382347 1.364253 1.231675 1.364890 1.946672 1.400801 1.866004 1.196045 1.521177 1.311578 1.525682 1.138322 1.178011 1.654645 1.688645 1.362633 1.399850 1.610596 1.581100 1.906399 1.934076 1.065987 1.224841 1.191809 1.116635 1.284227 1.239127 1.346479 1.366625 1.595794 1.125269 1.136246 1.155877 1.133053 1.211673 1.199493 1.199615 1.157568 1.169556 1.492377 0.948618 1.324975 1.289300 1.366484 1.331949 1.306627 1.266885 1.202760 1.104158 1.373102 1.107907 1.470428 1.238483 1.453618 1.506463 1.243729 1.524404 1.452824 1.168347 1.223968 1.218955 1.256416 1.152065 1.267217 1.450298 1.238864 1.458751 1.416739 1.426914 1.330312 1.554489 1.321878 1.465699 1.771143 1.619079 1.459098 1.338633 1.451823 1.388288 1.592456 1.649412 1.425849 1.591978 1.635439 1.784492 1.694496 1.549214 1.862653 1.815219 1.848589 1.738957 1.837069 1.743860 1.812899 1.796980 2.241196 1.879136 1.918666 1.851251 2.096542 1.750163 2.032707 1.850410 2.050089 2.117905 1.845513 2.340266 2.195057 1.930539 2.106252 2.017245 1.976874 2.223512 1.829522 2.145838 1.966932 1.835217 1.879327 1.943898 1.974724 1.771630 1.991458 1.979283 2.710860 2.726322 2.660727 2.337785 2.513849 2.065150 1.995859 2.116380 2.440522 2.180542 1.959195 2.653246 2.207987 2.305765 2.550031 2.637891 2.535231 2.755534 2.842748 2.886741 2.881769 2.952078 2.844288 2.982835 2.916422 2.896141 2.916858 3.017579 3.013213 3.025067 2.942708 2.925902 2.922613 2.790723 2.834990 2.910266 2.831134 2.764395 2.619170 2.829696 2.659295 2.710593 2.656265 2.714943 2.779132 2.750889 2.666791 2.713858 2.785644 2.885027 2.635727 2.668821 2.638634 2.730344 2.738477 2.736387 2.766836 2.826768 2.716605 2.730809 2.740973 2.762189 2.809333 2.896569 2.852591 2.810765 3.012083 2.978874 5.364407 5.432097 57.407801 57.408296 57.419340 57.397335 57.399559 57.409052 57.406043 57.407199 57.405747 57.405886 57.401093 57.388234 57.397074 57.386347 57.385123 57.377155 57.391508 57.398919 57.398022 57.383050 57.383716 105.841859 105.841004 9.610544132226D+02 PT5051S Fri Oct 6 02:05:14 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85934 0.94203 0.90896 1.03835 1.28652 1.12382 0.22551 0.44778 0.31206 1.13228 0.85939 0.94334 0.89270 1.12008 1.11804 1.21288 0.28395 0.32403 0.37760 1.17436 0.81409 0.72554 0.56212 0.87761 0.85359 0.87377 0.05635 -0.01283 0.05437 1.17424 0.81408 0.71880 0.72641 0.87755 0.88107 0.92771 0.11785 0.11843 0.28797 1.17429 0.81422 0.72296 0.63407 0.85863 0.91073 0.89128 0.05631 0.18892 0.16601 1.17427 0.81422 0.72298 0.62473 0.92386 0.86454 0.87807 0.19540 0.06535 0.13814 1.17434 0.81392 0.75328 0.38568 0.90704 0.78960 0.90862 -0.16575 0.16722 -0.26313 1.17421 0.81437 0.72546 0.67667 0.89787 0.91716 0.90944 0.18222 0.22742 0.20145 1.17422 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13233 0.85936 0.94152 0.91741 1.02741 1.26441 1.13881 0.24831 0.42952 0.33109 1.13233 0.85936 0.94510 0.90296 1.15352 1.12594 1.14893 0.33230 0.34697 0.32547 1.17439 0.81410 0.72502 0.57278 0.87243 0.84891 0.87239 0.04910 0.00901 0.04828 1.17427 0.81410 0.71916 0.71966 0.86670 0.87763 0.92783 0.11783 0.12630 0.28060 1.17431 0.81424 0.72226 0.64598 0.85220 0.90942 0.88709 0.06004 0.18310 0.16472 1.17430 0.81424 0.72278 0.63025 0.92252 0.86002 0.87258 0.19506 0.07111 0.13273 1.17439 0.81396 0.75287 0.40582 0.90046 0.79539 0.88649 -0.16094 0.12168 -0.21055 1.17425 0.81439 0.72387 0.68719 0.88966 0.90931 0.90481 0.17981 0.22895 0.20545 1.17426 0.81436 0.72402 0.69092 0.91584 0.86909 0.91635 0.23503 0.13933 0.23474 1.17439 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0.93159 0.83955 0.16251 0.13801 0.15592 1.17435 0.81432 0.74818 0.68782 0.81222 0.97673 0.84569 0.11649 0.22627 0.13683 0.51753 0.27548 0.51448 0.27300 0.51200 0.28339 0.51580 0.27568 0.51476 0.29108 0.51450 0.29305 0.51431 0.26344 0.51106 0.27476 0.51316 0.25969 0.51210 0.26690 0.51103 0.27336 0.51055 0.27928 0.51263 0.26999 0.51642 0.25177 0.51649 0.25204 0.51282 0.24558 0.51686 0.23722 0.51492 0.27176 0.51281 0.26856 0.51188 0.28403 0.50675 0.25880 0.51159 0.20470 0.51686 0.25295 0.51639 0.25954 0.51180 0.23793 0.51194 0.26746 0.51338 0.24540 0.51127 0.26125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290152 -0.272889 0.013606 -0.624084 -0.413341 -0.395578 0.520417 -0.717691 -0.713933 -0.377333 -0.451057 -0.402189 -0.356287 0.365706 -0.282235 -0.571365 0.492926 -0.513994 -0.485490 0.333421 -0.188863 -0.376527 -0.538906 0.206989 0.212522 0.204617 0.208519 0.194160 0.192456 0.222248 0.214181 0.227149 0.221004 0.215610 0.210165 0.217373 0.231811 0.231470 0.241601 0.245920 0.213314 0.218635 0.204094 0.234444 0.283712 0.230190 0.224066 0.250275 0.220607 0.241222 0.227484 0.00000 7.13842066e-01 4.64555381e-01 -6.39377432e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8144 1.1808 -0.1625 2.1709 -143.1505 -137.7581 -132.7797 -7.5415 3.6891 -9.4862 -5.2544 0.1380 5.1164 -7.5415 3.6891 -9.4862 23.5632 -0.4489 48.1437 -25.0441 24.0612 -17.8958 -23.1895 -2.3517 2.3859 8.9768 -15057.4846 -2315.8038 -1132.0730 104.0930 -530.0057 108.1675 25.6850 -857.5894 70.1743 -2899.4198 -2546.1211 -547.0322 5.9771 -278.9999 64.3569 0 -966.1632533 8.678E-9 1.636E-5 -3.9065016,0.1025631,3.8039385,-5.6068878,2.7427646,-7.0527869 C01 [X(C21H28O2)] 0.7138421 0.4645554 -0.0639377 @ -0.000033253 -0.000002816 0.000040508 0.000016969 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-0.000008308 -0.000010678 -0.000002267 -0.000001299 -0.000002277 0.000000875 -0.000006226 0.000000525 -0.000002164 0.000001259 -0.000009813 0.000005045 -0.000005099 -0.000001637 0.000007179 0.000002007 0.000001701 0.000009258 0.000004039 0.000001776 0.000001142 -0.000015546 0.000006694 0.000003656 -0.000005148 0.000004226 -0.000002043 0.000001598 -0.000006631 -0.000001233 0.000013926 0.000001007 -0.000003091 0.000007309 -0.000007671 -0.000000563 0.000000514 0.000004042 0.000002087 -0.000000079 -0.000000143 0.000012411 -0.000008996 0.000004221 -0.000007615 0.000011496 -0.000001359 -0.000012545 0.000003590 0.000007956 -0.000003095 0.000001251 -0.000008933 -0.000000379 0.000000998 -0.000007212 0.000001639 0.000000937 0.000007278 0.000001265 0.000002417 0.000000136 -0.000001723 0.000002685 0.000005384 0.000010337 -0.000004590 -0.000002627 0.000004463 284.22349999999983 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000180381 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21967.inp" -scrdir="/scratch/" chk=000180381-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 000180381 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000544 0.000093 0.095780 0.024239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.651653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.5676858132 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,23,5,6,21,19,22,10,11,12,13,16,15,4,18,3,17,7,14,20,2,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s16;s17;s17;s2s18;s19;s20s21;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4724558 0.0880665 0.0804779 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= 18915 NPrTT= 94962 LenC2= 15011 LenP2D= 45533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 266 267 269 269 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.730947671816 -965.869465318171 -0.138517646355 -966.133121199787 -0.263655881616 -966.137617796750 -0.004496596962 -966.162019831141 -0.024402034392 -966.163113467665 -0.001093636523 -966.163147634258 -0.000034166593 -966.163164517243 -0.000016882986 -966.163213702776 -0.000049185533 -966.163213712538 -0.000000009762 -966.163214233686 -0.000000521148 -966.163214371940 -0.000000138254 -966.163214398301 -0.000000026360 -966.163214399230 -0.000000000929 -966.163214399291 -0.000000000061 -966.163214399347 -0.000000000056 -966.163214399 16 9.610545718092e+02 -5.825889649338e+03 2.109104177316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037115. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.26D+02 1.04D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.11D+02 1.90D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.87D-01 5.81D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.88D-04 1.34D-03. 75 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.07D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.83D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.01D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.006 -12.214 216.987 -25.180 20.513 183.208 465.579 -15.982 390.922 -51.123 67.407 349.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5168.300S Fri Oct 6 02:27:00 2017 -18.78977 -18.78448 -9.96141 -9.95694 -9.95603 -9.94334 -9.91177 -9.90698 -9.90598 -9.90483 -9.90369 -9.90318 -9.90223 -9.90103 -9.89610 -9.89482 -9.89348 -9.89243 -9.89171 -9.88743 -9.88274 -9.87922 -9.87720 -0.96467 -0.95941 -0.77762 -0.77088 -0.73574 -0.71905 -0.68655 -0.67680 -0.67192 -0.66610 -0.65938 -0.62983 -0.62081 -0.58695 -0.57010 -0.55161 -0.54688 -0.53175 -0.52352 -0.51343 -0.48287 -0.47824 -0.46763 -0.43253 -0.42688 -0.42663 -0.42198 -0.41699 -0.40828 -0.40450 -0.39623 -0.38896 -0.38089 -0.37569 -0.37331 -0.36595 -0.36393 -0.35898 -0.35438 -0.35296 -0.34026 -0.33274 -0.32886 -0.32327 -0.31805 -0.31452 -0.31296 -0.30962 -0.30031 -0.29660 -0.29354 -0.28016 -0.27927 -0.26973 -0.26676 -0.26540 -0.26107 -0.25794 -0.22529 -0.21510 -0.18791 -0.18517 -0.03781 -0.03189 -0.02336 -0.01881 0.04821 0.05444 0.07881 0.08486 0.09124 0.09261 0.09525 0.09594 0.10229 0.10417 0.10780 0.11314 0.12096 0.12981 0.13630 0.13890 0.14089 0.14300 0.14922 0.15035 0.15433 0.15704 0.16073 0.16618 0.16851 0.17027 0.17351 0.17409 0.17529 0.17835 0.18104 0.18337 0.18784 0.19477 0.19973 0.20157 0.20549 0.20891 0.21201 0.22514 0.22695 0.23206 0.23489 0.23660 0.24455 0.25273 0.25899 0.26932 0.27420 0.27877 0.28385 0.28748 0.29050 0.29493 0.29742 0.30280 0.30592 0.31456 0.31656 0.32027 0.32374 0.32814 0.33685 0.34373 0.34993 0.35525 0.35629 0.36220 0.36653 0.36945 0.37577 0.37700 0.38561 0.38912 0.39331 0.39797 0.40189 0.40483 0.40775 0.41517 0.41905 0.42366 0.42728 0.43302 0.43680 0.44101 0.44572 0.44678 0.44800 0.46230 0.47106 0.47352 0.47962 0.50102 0.50818 0.51801 0.52188 0.53676 0.54151 0.54533 0.55151 0.56421 0.56588 0.60124 0.60803 0.61775 0.62714 0.63726 0.64620 0.65589 0.66301 0.67216 0.68079 0.71039 0.71665 0.73611 0.75752 0.77025 0.78956 0.80294 0.82659 0.85543 0.87086 0.87612 0.88094 0.89390 0.90676 0.92204 0.92511 0.93369 0.94495 0.95172 0.97175 0.98963 0.99475 1.00375 1.02349 1.02582 1.03856 1.04529 1.05323 1.05863 1.07095 1.07702 1.08285 1.08455 1.09904 1.11255 1.12002 1.12444 1.12707 1.12795 1.14641 1.15497 1.16853 1.17134 1.18969 1.19610 1.20947 1.22657 1.24717 1.28340 1.28551 1.30124 1.34905 1.37485 1.38024 1.40224 1.42654 1.43050 1.49431 1.50367 1.78968 1.81803 22.31148 22.32324 22.50222 22.51951 22.52119 22.54888 22.55968 22.57862 22.58164 22.58429 22.62866 22.65005 22.65825 22.68025 22.68195 22.68932 22.70348 22.70799 22.72374 22.78957 22.79661 41.56416 41.57504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290161 -0.272901 0.013343 -0.623866 -0.413147 -0.395461 0.520440 -0.717682 -0.714135 -0.377559 -0.451025 -0.402311 -0.356185 0.365859 -0.282418 -0.571268 0.493139 -0.513967 -0.485642 0.333388 -0.188857 -0.376567 -0.538872 0.206989 0.212492 0.204605 0.208472 0.194144 0.192461 0.222259 0.214160 0.227148 0.220978 0.215648 0.210221 0.217426 0.231850 0.231466 0.241615 0.245888 0.213327 0.218681 0.204077 0.234417 0.283695 0.230222 0.224048 0.250272 0.220609 0.241212 0.227476 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 O O C C C C C C C C C C C C C C C C C C C C C -0.290161 -0.272901 0.220333 -0.206769 -0.010532 0.019259 0.520440 -0.055396 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8992 13.7372 20.3706 35.5486 41.2613 50.0933 65.5947 87.9200 100.1466 108.7944 128.3717 149.0282 167.7999 174.1195 200.1857 206.8484 209.6933 241.2094 259.7889 268.6241 277.8789 304.0070 316.9288 340.1818 341.8745 408.8124 414.1380 420.7080 443.5122 458.6957 465.1406 511.9791 515.7699 527.7253 535.4982 579.4831 625.2721 632.7550 698.0263 703.7594 711.2418 737.8020 747.1126 771.0814 794.0848 805.1414 813.6641 820.2081 842.5095 867.0750 877.4006 884.0976 891.4850 895.1890 930.5963 944.9061 959.4445 969.2492 971.7324 976.3075 987.0812 997.6600 1003.1161 1004.4549 1015.7224 1028.2842 1056.2832 1076.4342 1082.1837 1084.6597 1113.0173 1118.2523 1132.1261 1150.3996 1156.5812 1167.9865 1172.8014 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