Gaussian 09 GINC-KIMIK2032 CBGUSER 000237225 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17249.inp" -scrdir="/scratch/" chk=000237225.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 000237225 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 11 13 11 14 18 16 19 6 8 11 21 7 22 23 9 10 24 12 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 16 17 40 41 42 43 20 44 45 19 46 47 48 49 50 51 52 1.3842 1.4561 1.2058 1.4469 1.4483 1.4507 1.4469 1.5382 1.54 1.5185 1.1224 1.5449 1.1094 1.107 1.5338 1.5332 1.1204 1.525 1.1104 1.1082 1.0957 1.096 1.0948 1.0962 1.0954 1.0949 1.0966 1.0961 1.0974 1.5269 1.1127 1.1014 1.1027 1.1067 1.5287 1.5325 1.1084 1.1084 1.1028 1.1034 1.5268 1.108 1.1081 1.5305 1.1016 1.1064 1.1017 1.1073 1.0963 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 14 16 6 6 6 8 8 11 5 5 5 7 7 22 6 6 6 9 9 10 5 5 5 12 12 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 2 8 8 8 33 33 34 1 1 1 14 14 36 3 3 3 13 13 38 16 16 16 17 17 40 4 4 4 15 15 42 15 15 15 20 20 44 3 3 3 19 19 46 4 4 4 18 18 48 17 17 17 50 50 51 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 18 19 8 11 21 11 21 21 7 22 23 22 23 23 9 10 24 10 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 15 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 118.5903 113.9688 113.5322 111.5757 108.7156 109.2221 109.0543 109.286 108.9458 113.0054 109.5594 109.2618 109.5446 109.5846 105.619 109.7135 111.3863 108.6035 110.5675 108.1686 108.3129 112.1635 109.7369 109.1304 109.9223 109.7735 105.919 111.4888 111.0744 111.9345 107.105 107.6785 107.3189 111.3408 111.1543 111.8288 107.3612 107.6415 107.2891 121.6601 107.8176 130.5204 111.0416 111.9571 111.7739 107.4133 107.054 107.3422 106.2332 110.5736 104.2699 111.4047 113.5689 110.4614 103.5221 108.8645 110.0411 112.8006 111.3905 110.0079 111.2702 109.4389 109.3924 110.7573 110.7419 105.0484 103.3404 109.1231 108.9188 112.5995 112.6342 109.9388 111.4859 109.975 109.9623 109.647 109.6535 105.9667 103.5009 108.1584 111.0648 113.1784 110.6564 110.0963 103.4619 108.7317 110.6686 113.0473 110.7117 110.0347 111.6235 111.1962 111.6261 107.4285 107.3036 107.4312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 18 18 18 14 14 14 19 19 19 16 16 16 8 8 8 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 36 36 36 37 37 37 17 17 17 40 40 40 41 41 41 16 16 16 40 40 40 41 41 41 15 15 15 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 13 13 13 14 14 14 18 18 18 16 16 16 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 2 5 14 36 37 13 38 39 19 46 47 15 42 43 18 48 49 7 22 23 7 22 23 7 22 23 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 9 10 24 9 10 24 9 10 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 38 39 3 38 39 3 38 39 4 42 43 4 42 43 4 42 43 20 44 45 20 44 45 20 44 45 50 51 52 50 51 52 50 51 52 4 48 49 4 48 49 4 48 49 4.8342 -175.6105 120.4342 -0.5824 -119.3163 174.2679 -65.509 55.1227 -160.8817 78.804 -42.1151 -178.7659 -58.7505 61.275 -167.9359 71.6505 -49.3174 173.1121 -64.4387 50.8275 -66.5811 55.8681 171.1343 52.1803 174.6295 -70.1043 -172.1249 65.3924 -50.2582 67.7674 -54.7153 -170.3659 -51.2303 -173.713 70.6364 113.4451 -67.0528 -124.6994 54.8027 -5.4899 174.0122 169.4624 -67.7789 51.4216 47.0049 169.7636 -71.0359 -68.4338 54.3249 173.5254 -59.6475 -179.0184 61.0408 177.1104 57.7394 -62.2014 58.6632 -60.7078 179.3514 60.3171 179.9667 -60.1471 -177.4155 -57.7659 62.1203 -59.0563 60.5933 -179.5205 178.4721 58.4184 -62.0537 -59.1504 -179.2042 60.3237 56.9734 -63.0803 176.4476 -123.6588 118.8359 -5.4465 -3.1781 -120.6834 115.0342 122.3181 4.8128 -119.4696 -179.7638 62.6299 -62.3831 57.5054 -60.1009 174.8861 -57.0844 -174.6907 60.2962 -179.9295 -58.0903 58.2319 -57.9603 63.8789 -179.7989 58.1713 -179.9895 -63.6673 60.041 179.9942 -60.0474 -61.9878 57.9655 177.9238 -177.942 -57.9887 61.9697 139.855 -102.713 21.2663 -103.3089 14.1231 138.1024 20.8065 138.2385 -97.7822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 14074 LenP2D= 42195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.49D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00242 0.00276 0.00311 0.00325 0.00340 0.00352 0.00393 0.00412 0.00414 0.00432 0.00504 0.00647 0.00977 0.01039 0.01068 0.01296 0.02966 0.03431 0.03449 0.03479 0.03549 0.03583 0.04043 0.04198 0.04661 0.04764 0.04801 0.04835 0.04852 0.04891 0.05061 0.05259 0.05369 0.05429 0.05452 0.05465 0.05501 0.05503 0.05506 0.05542 0.05565 0.05571 0.05589 0.05652 0.05720 0.05831 0.05903 0.05988 0.06188 0.06709 0.08287 0.08324 0.08473 0.08839 0.10845 0.11011 0.11118 0.11285 0.11604 0.12130 0.12197 0.12315 0.12602 0.13331 0.13473 0.13511 0.13651 0.13758 0.15698 0.15983 0.15991 0.16002 0.16002 0.16004 0.16008 0.16012 0.16019 0.16049 0.16076 0.16180 0.16924 0.17120 0.17260 0.18187 0.21322 0.21879 0.21902 0.21999 0.22090 0.22150 0.22538 0.22863 0.24259 0.24892 0.25103 0.26381 0.26788 0.27832 0.28313 0.28571 0.28930 0.29152 0.29231 0.29452 0.29614 0.29767 0.29933 0.30670 0.30821 0.31523 0.31660 0.32331 0.32556 0.32673 0.32731 0.32777 0.32796 0.32805 0.32819 0.32837 0.32926 0.32962 0.33008 0.33296 0.33395 0.33418 0.33492 0.33502 0.33593 0.33985 0.34051 0.34078 0.34106 0.34113 0.34142 0.34152 0.34163 0.34197 0.34234 0.34287 0.34518 0.34845 0.37381 0.38311 0.38659 0.38871 0.42141 0.48835 0.94527 RFO step: Lambda=-5.18605405D-08. 1 2 3 0.00183751 0.00000141 0.00000000 0.00000048 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.65620 2.81120 2.36524 2.76416 2.77344 2.77653 2.76812 2.94714 2.93468 2.87998 2.08818 2.93353 2.09505 2.09786 2.92452 2.92455 2.09713 2.91632 2.09213 2.09376 2.09039 2.09144 2.09343 2.08707 2.09104 2.09394 2.08858 2.09050 2.08933 2.87537 2.08625 2.08678 2.10511 2.10092 2.89347 2.92232 2.09243 2.09244 2.10538 2.10574 2.91773 2.09617 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2.08820 2.93353 2.09505 2.09785 2.92448 2.92459 2.09712 2.91632 2.09214 2.09376 2.09039 2.09145 2.09344 2.08712 2.09105 2.09394 2.08858 2.09050 2.08935 2.87542 2.08623 2.08678 2.10511 2.10089 2.89349 2.92227 2.09243 2.09245 2.10539 2.10575 2.91770 2.09618 2.09611 2.88689 2.09949 2.09904 2.09967 2.10055 2.09040 2.08885 2.09038 2.05141 1.96234 1.96309 1.93445 1.90150 1.91383 1.92100 1.90924 1.88308 2.02323 1.88307 1.87861 1.90374 1.90168 1.86752 1.91280 1.95902 1.89264 1.93106 1.88616 1.88009 1.98428 1.89389 1.88322 1.91611 1.91446 1.86806 1.94253 1.93903 1.93566 1.88389 1.88271 1.87744 1.94838 1.93115 1.93562 1.87594 1.89107 1.87912 2.15060 1.93791 2.19462 1.93558 1.94251 1.94081 1.88254 1.87639 1.88333 1.89526 1.90518 1.86332 1.94421 1.93082 1.92288 1.88603 1.92645 1.93031 1.90715 1.92249 1.89147 1.96362 1.89750 1.89863 1.91860 1.91901 1.86360 1.88246 1.91649 1.91635 1.93266 1.93382 1.88228 1.96276 1.91053 1.91095 1.90973 1.91046 1.85638 1.86046 1.93417 1.93181 1.91931 1.92391 1.89433 1.85431 1.93650 1.93626 1.92264 1.92375 1.89065 1.93639 1.94480 1.93694 1.88227 1.87854 1.88226 0.10052 -3.03023 2.18732 0.06462 -2.01358 3.03995 -1.15867 0.93437 -3.13342 1.06161 -1.04104 -3.12509 -1.01753 1.04921 3.13684 1.04712 -1.05542 3.12435 -1.01906 0.99074 -1.04261 1.09717 3.10697 1.01470 -3.12871 -1.11891 -3.05646 1.08938 -0.92897 1.12203 -1.01531 -3.03365 -0.94410 -3.08144 1.18340 1.91285 -1.21756 -2.24592 0.90685 -0.16376 2.98901 3.05732 -1.07286 1.00204 0.92848 3.08148 -1.12680 -1.10452 1.04848 3.12339 -1.00743 -3.10732 1.08870 3.10637 1.00648 -1.08069 1.05189 -1.04800 -3.13516 1.10156 -3.09319 -1.00910 -3.03890 -0.95047 1.13362 -0.98071 1.10772 -3.09137 3.11214 1.01630 -1.08408 -1.04599 3.14135 1.04098 1.00207 -1.09377 3.08903 -1.30116 2.88530 0.80929 0.79747 -1.29925 2.90793 2.94256 0.84584 -1.23017 3.13801 1.04061 -1.04725 1.00869 -1.08872 3.10661 -1.01453 -3.11194 1.08339 -3.13618 -1.00953 1.01914 -1.01885 1.10780 3.13646 1.02795 -3.12859 -1.09992 1.04475 -3.14085 -1.04291 -1.08235 1.01523 3.11318 -3.11028 -1.01270 1.08525 -3.12905 -1.03032 1.05508 -1.03130 1.06743 -3.13035 1.05666 -3.12779 -1.04239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.008112 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 11 13 11 14 18 16 19 6 8 11 21 7 22 23 9 10 24 12 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 16 17 40 41 42 43 20 44 45 19 46 47 48 49 50 51 52 1.4056 1.4876 1.2516 1.4627 1.4676 1.4693 1.4648 1.5596 1.553 1.524 1.105 1.5524 1.1087 1.1101 1.5476 1.5476 1.1098 1.5433 1.1071 1.108 1.1062 1.1067 1.1078 1.1044 1.1065 1.1081 1.1052 1.1062 1.1056 1.5216 1.104 1.1043 1.114 1.1118 1.5312 1.5464 1.1073 1.1073 1.1141 1.1143 1.544 1.1092 1.1092 1.5277 1.111 1.1108 1.1111 1.1116 1.1062 1.1054 1.1062 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 14 16 6 6 6 8 8 11 5 5 5 7 7 22 6 6 6 9 9 10 5 5 5 12 12 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 2 8 8 8 33 33 34 1 1 1 14 14 36 3 3 3 13 13 38 16 16 16 17 17 40 4 4 4 15 15 42 15 15 15 20 20 44 3 3 3 19 19 46 4 4 4 18 18 48 17 17 17 50 50 51 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 18 19 8 11 21 11 21 21 7 22 23 22 23 23 9 10 24 10 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 15 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 117.5363 112.4304 112.4832 110.826 108.9533 109.6472 110.0707 109.3912 107.8993 115.9397 107.8864 107.6302 109.0729 108.957 106.999 109.5855 112.2519 108.4425 110.6426 108.0658 107.7222 113.6922 108.5123 107.9007 109.7829 109.6881 107.0346 111.2999 111.1003 110.9004 107.9388 107.8714 107.5711 111.6269 110.6438 110.9061 107.4885 108.3543 107.664 123.2131 111.0378 125.7455 110.8972 111.2983 111.1989 107.8623 107.5091 107.9106 108.5919 109.1597 106.7626 111.4028 110.6242 110.1645 108.0657 110.3762 110.5994 109.2748 110.1477 108.3695 112.506 108.7208 108.7858 109.929 109.946 106.777 107.8574 109.8069 109.7962 110.735 110.7995 107.8477 112.4567 109.4674 109.486 109.4218 109.4601 106.3636 106.5987 110.8211 110.6815 109.9661 110.2368 108.5349 106.2374 110.9547 110.9383 110.16 110.2289 108.3261 110.947 111.4289 110.9777 107.8467 107.6329 107.8455 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 18 18 18 14 14 14 19 19 19 16 16 16 8 8 8 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 36 36 36 37 37 37 17 17 17 40 40 40 41 41 41 16 16 16 40 40 40 41 41 41 15 15 15 44 44 44 45 45 45 3 3 3 46 46 46 47 47 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 13 13 13 14 14 14 18 18 18 16 16 16 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 2 5 14 36 37 13 38 39 19 46 47 15 42 43 18 48 49 7 22 23 7 22 23 7 22 23 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 9 10 24 9 10 24 9 10 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 38 39 3 38 39 3 38 39 4 42 43 4 42 43 4 42 43 20 44 45 20 44 45 20 44 45 50 51 52 50 51 52 50 51 52 4 48 49 4 48 49 4 48 5.7617 -173.5855 125.4133 3.7809 -115.2827 174.1577 -66.4 53.5172 -179.5331 60.8258 -59.6435 -179.0631 -58.3068 60.1085 179.6955 59.9655 -60.5005 179.0035 -58.3933 56.7515 -59.7416 62.8616 178.0064 58.1406 -179.2562 -64.1114 -175.0819 62.4585 -53.1871 64.3242 -58.1355 -173.7811 -54.0676 -176.5272 67.8272 109.5319 -69.7951 -128.7533 51.9196 -9.4477 171.2252 175.1119 -61.5299 57.3611 53.1361 176.4944 -64.6146 -63.3409 60.0174 178.9084 -57.6983 -178.0153 62.3986 178.0001 57.6831 -61.903 60.2874 -60.0296 -179.6157 63.1272 -177.2147 -57.8071 -174.1093 -54.4512 64.9563 -56.1863 63.4718 -177.1207 178.327 58.2448 -62.1022 -59.9164 180.0014 59.6544 57.429 -62.6532 176.9998 -74.5496 165.3144 46.3726 45.7 -74.4361 166.6221 168.5961 48.4601 -70.4817 179.7971 59.6236 -60.0042 57.7932 -62.3804 177.9919 -58.1318 -178.3053 62.067 -179.7168 -57.8651 58.3694 -58.4 63.4518 179.6862 58.8713 -179.2769 -63.0425 59.8693 -179.9472 -59.7445 -62.0084 58.1752 178.3779 -178.2022 -58.0187 62.184 -179.2428 -58.9964 60.4924 -59.0493 61.1971 -179.3141 60.5806 -179.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265455 0.1239922 0.1055490 -9.94487 -9.94369 -9.93564 -9.93202 -9.93126 -9.90702 -9.89722 -9.89189 -9.88958 -9.88778 -9.88344 -9.87617 -9.87484 -9.87383 -9.87251 -1.02138 -0.94691 -0.93839 -0.93012 -0.75292 -0.72331 -0.71424 -0.70403 -0.67183 -0.65099 -0.63043 -0.61240 -0.59068 -0.56924 -0.55357 -0.54171 -0.53286 -0.51642 -0.50016 -0.49037 -0.45682 -0.45126 -0.44194 -0.43717 -0.42165 -0.41613 -0.40945 -0.39856 -0.39466 -0.38895 -0.38698 -0.38387 -0.38085 -0.37069 -0.36513 -0.35052 -0.34609 -0.34256 -0.34082 -0.33560 -0.33077 -0.32498 -0.32117 -0.30693 -0.30659 -0.30062 -0.29496 -0.29079 -0.28566 -0.28308 -0.27827 -0.27544 -0.27259 -0.26888 -0.26349 -0.25885 -0.24808 -0.22659 -0.20514 -0.19361 -0.02816 0.03262 0.06192 0.07397 0.08756 0.08959 0.09177 0.09774 0.09843 0.10519 0.10845 0.11191 0.11767 0.12357 0.12565 0.13110 0.13459 0.13565 0.13833 0.14034 0.15041 0.15352 0.15496 0.16012 0.16409 0.16682 0.16962 0.17564 0.17731 0.17965 0.18398 0.18542 0.18661 0.19354 0.19810 0.20102 0.20276 0.20451 0.20553 0.21126 0.21617 0.22113 0.22783 0.23588 0.23857 0.24399 0.24596 0.24840 0.25240 0.25554 0.25728 0.26272 0.26984 0.27378 0.27673 0.28208 0.29019 0.29275 0.29681 0.30477 0.30701 0.31437 0.31637 0.32068 0.32484 0.33507 0.34066 0.34535 0.34551 0.35199 0.35425 0.36149 0.37002 0.37487 0.38424 0.38634 0.39157 0.41023 0.42304 0.42727 0.43587 0.44351 0.45765 0.46268 0.47484 0.47981 0.48526 0.48830 0.49300 0.51028 0.51151 0.51598 0.53490 0.53680 0.55559 0.56595 0.57626 0.59788 0.60986 0.67017 0.69042 0.71196 0.75301 0.76270 0.78327 0.81205 0.81903 0.84134 0.84711 0.85701 0.87092 0.87491 0.88707 0.89562 0.92271 0.93068 0.94325 0.95366 0.95424 0.96530 0.97094 0.98136 0.99558 0.99710 1.00646 1.01180 1.02515 1.03507 1.05376 1.06128 1.06584 1.07682 1.08750 1.09026 1.09224 1.10489 1.11218 1.11493 1.12119 1.12741 1.13588 1.14096 1.14924 1.16728 1.17179 1.17952 1.19117 1.19681 1.21367 1.22662 1.23338 1.25580 1.27099 1.27658 1.31324 1.34035 1.37750 1.42423 1.43837 1.47854 1.70302 1.75299 1.76879 1.78439 22.42874 22.47579 22.49590 22.52173 22.52942 22.57377 22.58305 22.59161 22.62577 22.64507 22.65232 22.65464 22.67159 22.67679 22.69574 22.70444 41.51727 41.53475 41.55073 41.57250 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 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1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.4970 -0.1862 -1.4546 1.5484 -119.3921 -119.0769 -127.7763 3.0628 8.4787 -3.5157 2.6897 3.0049 -5.6946 3.0628 8.4787 -3.5157 -44.5163 46.5006 4.4079 -20.9384 2.4379 20.3350 6.2595 9.8885 -8.1394 3.4616 -10316.9742 -2693.4585 -922.5217 348.3789 -375.0347 285.4921 -39.1005 -456.3620 -21.6304 -2175.0486 -1911.3504 -594.9087 11.1779 -145.5005 105.8074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5856637 0.1073195 0.0958600 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= 249 249 249 250 250 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 13823 LenP2D= 41726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.57D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.023161254338 -928.207560683619 -0.184399429280 -928.404025362662 -0.196464679043 -927.127908339018 1.276117023644 -928.384349199858 -1.256440860840 -928.535417361324 -0.151068161466 -928.535928959530 -0.000511598206 -928.536341548680 -0.000412589150 -928.536399090430 -0.000057541750 -928.536601121609 -0.000202031179 -928.536601125399 -0.000000003789 -928.536601469919 -0.000000344521 -928.536601597338 -0.000000127419 -928.536601640553 -0.000000043215 -928.536601642030 -0.000000001477 -928.536601642113 -0.000000000083 -928.536601642101 0.000000000012 -928.536601642 17 9.247597307142e+02 -5.448638293698e+03 1.954241356290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95551144e-01 -7.32502614e-02 -5.72267814e-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 52 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006587163 -0.001667229 -0.016910788 0.009722648 0.001534314 0.069450768 -0.003566116 -0.001434473 0.007320406 0.000961303 -0.003109806 -0.006228323 -0.006386527 -0.005787754 -0.000706837 0.004221966 -0.003292587 0.003019860 0.002023404 0.000244690 0.004300295 -0.002282184 -0.006038901 0.003829726 0.005087440 0.002294821 0.000618736 0.000698863 0.004911695 -0.002100399 -0.014610069 -0.008081820 -0.060146232 -0.005930904 0.003193234 0.002145575 -0.004559428 0.007966799 -0.003564205 0.002647853 0.009774945 0.008837499 0.001320445 -0.000902291 0.006124672 0.002357149 -0.001074528 -0.016620902 0.000980494 -0.001197556 0.001440441 -0.004019782 0.007203403 0.011532376 0.006164520 -0.002409782 -0.011603990 0.004027529 -0.004291010 0.002048458 0.001200699 0.000425450 0.012284502 -0.000131884 0.002105868 0.000050504 -0.000759173 -0.000643237 -0.002423927 -0.002267305 -0.005458372 -0.000956956 0.001390133 0.000607850 -0.001666095 0.000810948 0.000107650 -0.001415176 0.000572676 0.000455286 0.006889386 0.005868055 0.000169835 -0.003829186 -0.004788474 -0.006409183 -0.001962327 -0.002618989 0.004376429 -0.002867880 0.006196565 0.000614607 -0.003199628 -0.003592667 -0.007367240 -0.000303856 -0.005421344 -0.000670085 0.002532719 -0.000122585 -0.000202916 -0.006596021 0.002389479 0.004574826 0.002138127 0.001309958 -0.000041079 -0.006932924 0.002450942 0.004086357 0.000946410 -0.002603699 0.002641263 -0.006858754 -0.003293190 -0.000734595 -0.002680044 0.000276621 0.001585796 0.002893176 -0.001590302 0.000064955 0.002938906 0.005470240 0.000367812 0.006292965 -0.000733623 -0.004179279 0.005855579 0.000419350 0.000915717 -0.000011503 -0.000944354 -0.000241520 -0.000024676 0.006021337 0.002371468 -0.004791399 0.003095342 -0.002303030 0.000987254 -0.000318891 0.006477706 0.004255687 -0.003754790 0.002269427 -0.000844149 0.003736425 0.003938259 -0.003677399 0.003926582 -0.004238238 0.003650960 -0.004465521 -0.003503952 -0.003461409 0.069450768 0.008704408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.562335972930 -928.562363412076 -0.000027439145 -928.562323143902 0.000040268174 -928.562322844176 0.000000299727 -928.562323671680 -0.000000827505 -928.562323672024 -0.000000000344 -928.562323738064 -0.000000066040 -928.562323742093 -0.000000004028 -928.562323742157 -0.000000000065 -928.562323742135 0.000000000022 -928.562323742 10 9.238247832116e+02 -5.437685503989e+03 1.949330655563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798932 -18.767702 -18.759062 -18.752038 -10.017526 -9.953801 -9.953695 -9.943180 -9.939806 -9.938437 -9.908427 -9.894199 -9.892051 -9.891917 -9.889921 -9.888870 -9.882043 -9.878807 -9.875456 -9.872476 -0.997431 -0.940864 -0.927415 -0.920773 -0.743978 -0.722558 -0.710308 -0.701906 -0.672793 -0.646756 -0.633498 -0.605048 -0.591095 -0.566829 -0.556524 -0.542305 -0.533160 -0.517607 -0.497318 -0.487235 -0.459503 -0.448433 -0.440391 -0.427840 -0.421438 -0.409568 -0.408349 -0.399361 -0.392292 -0.388130 -0.382386 -0.379668 -0.377748 -0.371758 -0.366166 -0.350331 -0.342822 -0.339759 -0.335902 -0.332499 -0.330483 -0.327031 -0.317740 -0.308109 -0.303049 -0.299044 -0.295145 -0.289565 -0.288893 -0.285597 -0.279813 -0.276075 -0.271324 -0.268661 -0.263914 -0.262434 -0.248447 -0.220914 -0.211429 -0.200983 -0.037903 0.026634 0.057130 0.060539 0.081715 0.086010 0.089387 0.092028 0.097163 0.099709 0.107681 0.112526 0.117668 0.120475 0.128812 0.132570 0.135280 0.138055 0.139828 0.146779 0.147914 0.151787 0.156003 0.156724 0.162244 0.164941 0.167911 0.168190 0.171839 0.174786 0.178380 0.179565 0.183839 0.188686 0.190515 0.192159 0.195795 0.198943 0.202704 0.203004 0.207955 0.209634 0.214869 0.219927 0.231606 0.232842 0.238040 0.242844 0.244824 0.249814 0.254769 0.260440 0.263369 0.269221 0.279462 0.283903 0.286351 0.292453 0.295513 0.297214 0.302870 0.310949 0.315465 0.316424 0.323447 0.330516 0.333064 0.345916 0.349641 0.352696 0.357598 0.365095 0.369424 0.373384 0.383235 0.389592 0.401655 0.407400 0.414510 0.418688 0.426099 0.442275 0.450371 0.456556 0.462912 0.477172 0.477446 0.486890 0.496451 0.499887 0.508596 0.511964 0.526920 0.531609 0.543728 0.562431 0.581378 0.591338 0.602731 0.676030 0.704996 0.710067 0.740737 0.766116 0.804851 0.817893 0.829528 0.835362 0.851147 0.867937 0.878097 0.886599 0.891126 0.907547 0.921328 0.933342 0.939290 0.942998 0.952217 0.962683 0.973011 0.987130 0.988271 0.999115 1.005230 1.020341 1.027689 1.037082 1.051319 1.059571 1.066796 1.082215 1.085594 1.090481 1.096560 1.100730 1.107664 1.112742 1.128050 1.134555 1.138689 1.148108 1.152610 1.160324 1.172595 1.181146 1.187049 1.197753 1.207857 1.230501 1.242086 1.258593 1.268980 1.285481 1.310964 1.340172 1.375211 1.407544 1.431100 1.491339 1.707993 1.741567 1.776936 1.796420 22.420894 22.476106 22.488549 22.527944 22.533750 22.570600 22.584458 22.586638 22.616921 22.642748 22.644246 22.651603 22.665601 22.667260 22.688482 22.704357 41.514507 41.525663 41.544600 41.570490 29.115716 29.118029 29.118065 29.116931 15.956518 15.958861 15.957497 15.958339 15.958097 15.959382 15.956654 15.959233 15.958121 15.959367 15.957371 15.957371 15.957786 15.957340 15.956983 15.957076 2.480889 2.457194 2.514019 2.799047 1.385120 1.425836 1.509143 1.405397 1.602841 1.444636 1.591622 1.338792 1.636969 1.518941 1.558100 1.452057 1.476104 1.257287 1.464267 1.411207 1.396652 1.216505 1.024332 1.372843 1.006859 1.388544 1.269647 1.596246 1.378120 1.213550 1.305541 1.108555 1.147220 1.104115 1.340103 1.328415 1.153142 1.262048 1.347786 1.219384 1.227409 1.057654 1.361690 1.114002 1.215074 1.407999 1.361031 1.419952 1.220749 1.762078 1.046545 1.739676 1.372254 1.463663 1.985009 1.422966 2.344655 2.366444 2.108838 2.210892 2.301385 1.919625 1.854875 1.344063 1.353878 1.313505 1.152981 1.076115 1.215719 1.206801 1.258856 1.255091 1.221175 1.194434 1.314184 1.112120 1.246677 1.367667 1.225427 1.138728 1.457499 1.254062 1.237470 1.164540 1.288843 1.248399 1.260548 1.489764 1.345991 1.175958 0.844089 1.179911 1.283679 1.251142 1.309362 1.260505 1.235895 1.271415 1.216003 1.347625 1.340098 1.236299 1.341450 1.610831 1.433929 1.500068 1.445689 1.587948 1.397314 1.635847 1.634092 1.523356 1.364876 1.161840 1.381248 1.472819 1.512991 1.359335 1.476974 1.638098 1.241584 1.660023 1.463682 1.743970 1.779552 1.440831 1.746202 1.610654 1.800318 1.783789 1.874096 1.740683 1.780537 1.630598 1.850484 1.694317 1.545162 1.835223 2.257300 2.321856 2.110923 2.208780 2.330554 2.019379 2.308443 2.416071 2.201310 2.023451 1.961695 2.622941 2.457618 1.922221 2.350873 1.992331 2.180272 2.073701 1.993129 1.856604 1.696341 2.090785 2.430254 2.363594 2.345668 2.637640 2.663254 2.620233 2.807092 2.926653 2.860114 2.836663 2.887706 2.827838 2.907091 2.877026 2.903235 3.002731 2.904120 2.936074 2.939219 2.958301 2.895898 2.715748 3.052911 2.876388 2.889575 2.659195 2.992640 2.864410 2.692667 2.681338 2.739035 2.580451 2.702806 2.638522 2.647333 2.654869 2.646482 2.702674 2.680247 2.730860 2.651033 2.745012 2.623130 2.660827 2.741073 2.564927 2.670666 2.690820 2.717566 2.880491 2.882660 2.784957 2.653221 2.974809 2.869953 2.887549 3.029278 2.827251 2.931072 2.954172 5.049876 5.116015 5.331421 5.094298 57.406854 57.403195 57.408178 57.410269 57.409981 57.390125 57.408052 57.395691 57.385735 57.394042 57.393989 57.396675 57.373393 57.389949 57.384136 57.375516 105.849716 105.847637 105.845603 105.839179 9.238247832116D+02 PT7878.500S 2018-01-10T08:53:19.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13237 0.85928 0.94995 0.88290 1.19398 1.05200 1.19221 0.41154 0.22275 0.37839 1.13244 0.85922 0.97381 0.82526 1.08155 1.23442 1.10051 0.37002 0.41426 0.21276 1.13237 0.85937 0.94483 0.90294 0.95429 1.35512 1.11571 0.16120 0.48093 0.38643 1.13237 0.85938 0.94331 0.90731 1.18784 1.12735 1.11101 0.34246 0.29255 0.37730 1.17427 0.81400 0.72454 0.58980 0.87380 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85925 0.95200 0.89925 1.17368 1.05846 1.17768 0.38867 0.25014 0.38208 1.13253 0.85916 0.97586 0.85102 1.08948 1.22901 1.06046 0.40054 0.41845 0.22965 1.13238 0.85939 0.94245 0.92211 1.00721 1.20952 1.19495 0.22569 0.38124 0.40882 1.13239 0.85938 0.94286 0.91996 1.00059 1.21196 1.19767 0.21995 0.38634 0.41178 1.17430 0.81402 0.72515 0.60044 0.87342 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1.17441 0.81414 0.74739 0.60665 0.73154 0.93540 0.91959 0.03734 0.14563 0.14860 1.17440 0.81412 0.74555 0.61563 0.73636 0.93360 0.91868 0.04097 0.14795 0.14548 1.17426 0.81437 0.72539 0.68343 0.87174 0.91820 0.90966 0.14579 0.22891 0.21379 0.51394 0.25128 0.51179 0.27466 0.51265 0.29291 0.51516 0.23590 0.51115 0.26540 0.51409 0.28284 0.51133 0.27080 0.51138 0.28533 0.51017 0.28558 0.51224 0.25498 0.51113 0.28307 0.51023 0.28929 0.51084 0.27312 0.51072 0.27979 0.51137 0.25922 0.50283 0.24014 0.51285 0.27510 0.51171 0.29652 0.51097 0.28544 0.51168 0.28249 0.51174 0.28215 0.51474 0.30223 0.51465 0.30287 0.51377 0.29364 0.51378 0.29334 0.51358 0.28176 0.51323 0.28345 0.51336 0.28501 0.51445 0.27941 0.51072 0.27778 0.51125 0.27256 0.51072 0.27777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273627 -0.246151 -0.283767 -0.282878 -0.140020 -0.425829 -0.037000 -0.400222 -0.720950 -0.722468 0.222061 -0.706343 -0.306239 -0.216883 -0.370587 -0.243003 -0.347107 -0.260678 -0.272755 -0.685538 0.234782 0.213549 0.194441 0.248937 0.223445 0.203065 0.217876 0.203282 0.204252 0.232782 0.205801 0.200482 0.216046 0.209498 0.229404 0.257032 0.212058 0.191769 0.203582 0.205832 0.206102 0.183034 0.182484 0.192598 0.192882 0.204662 0.203329 0.201633 0.206143 0.211508 0.216186 0.211509 0.00000 4.86714618e-01 -1.67818051e-02 -5.49203546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2371 -0.0427 -1.3959 1.8657 -123.6838 -115.3464 -129.0095 0.0099 10.5346 -4.6849 -1.0039 7.3335 -6.3296 0.0099 10.5346 -4.6849 -4.6286 75.3260 13.5323 -13.8543 -24.4981 7.7572 13.1976 8.4320 -7.1278 6.0030 -12223.4084 -2091.6380 -638.2226 602.7772 -269.5793 560.0483 84.1118 -421.3269 96.1294 -2408.5505 -2216.9002 -481.3676 18.6685 -130.3703 220.1616 0 -928.5623237 6.369E-9 1.174E-5 -0.7463785,5.4522909,-4.7059124,0.0073824,7.832225,-3.4830842 C01 [X(C16H32O4)] 0.4867146 -0.0167818 -0.5492035 @ -0.000004339 -0.000005114 -0.000010888 -0.000010524 0.000009893 0.000056322 -0.000004442 -0.000020219 0.000006709 0.000003534 0.000010775 -0.000026942 0.000019198 -0.000067644 -0.000008412 -0.000025432 0.000030163 0.000000920 0.000006931 -0.000000761 0.000029073 -0.000001411 0.000012762 0.000000125 -0.000000259 0.000002741 -0.000007485 -0.000006266 -0.000000552 0.000011666 0.000037497 0.000008523 -0.000042410 -0.000008151 0.000006441 0.000003597 -0.000014635 0.000019942 -0.000003900 0.000003152 -0.000001850 -0.000000384 0.000015006 -0.000006479 0.000003274 -0.000008177 -0.000004531 -0.000001824 -0.000014830 -0.000000987 -0.000010842 -0.000003263 0.000012625 0.000006090 0.000024358 -0.000003735 0.000003929 -0.000000405 -0.000002140 0.000004691 0.000005496 0.000014768 -0.000010410 -0.000003327 0.000006081 -0.000000036 0.000000433 0.000001477 0.000001345 -0.000004422 -0.000002182 0.000000279 0.000002660 0.000001139 0.000000072 0.000002009 0.000004887 -0.000001044 -0.000002738 0.000002652 -0.000001886 -0.000001543 -0.000001619 -0.000008167 -0.000001581 -0.000006817 0.000001434 -0.000006339 0.000010770 -0.000019751 0.000004309 0.000008492 -0.000002625 -0.000007947 0.000001112 0.000004189 0.000000036 0.000004529 -0.000004627 0.000001635 0.000005010 -0.000003057 0.000004296 0.000005675 -0.000001095 0.000013512 -0.000007388 -0.000001856 0.000006952 -0.000001637 -0.000008673 -0.000005484 0.000009666 0.000000689 0.000003347 -0.000001649 0.000010060 -0.000001991 -0.000005720 0.000004139 -0.000002432 -0.000005934 -0.000001687 0.000001308 -0.000006928 0.000015236 -0.000005364 -0.000004656 0.000006876 -0.000002285 -0.000001917 0.000004774 0.000004168 -0.000002921 0.000002196 -0.000004334 -0.000002955 -0.000003747 0.000011244 -0.000005166 -0.000001063 -0.000000506 -0.000003354 0.000000524 -0.000013261 0.000000844 0.000001613 -0.000003428 -0.000003982 0.000000777 -0.000001456 -0.000006576 0.000005324 -0.000000506 -0.000005559 -0.000003112 256.16879999999986 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000237225 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18301.inp" -scrdir="/scratch/" chk=000237225-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 000237225 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000053 0.084535 0.023978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.424484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.9677649992 264 608 264 80 80 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 52 52 52 1.00e+00 60 F C16H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,12,9,10,17,8,15,16,19,18,14,13,6,7,5,11,2,4,3,1/E:(3,4)/CRV:16.3,17.1/rA:52OO1OOCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s1s2s5;s8;s1;s3s13;;s4s15;s15;s3;s4s18;s17;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5856637 0.1073195 0.0958600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 13823 LenP2D= 41726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.57D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.069445575785 -928.240092751388 -0.170647175602 -928.366413160564 -0.126320409176 -927.282651211889 1.083761948675 -928.453912814477 -1.171261602588 -928.553059757018 -0.099146942542 -928.561300270150 -0.008240513131 -928.562168457802 -0.000868187652 -928.562277836360 -0.000109378559 -928.562284015259 -0.000006178899 -928.562258506179 0.000025509080 -928.562258710893 -0.000000204714 -928.562258841215 -0.000000130322 -928.562259048194 -0.000000206979 -928.562259068826 -0.000000020632 -928.562259069812 -0.000000000985 -928.562259069889 -0.000000000078 -928.562259069872 0.000000000017 -928.562259070 18 9.238250491088e+02 -5.437685894782e+03 1.949330821604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353728. IVT= 231358 IEndB= 231358 NGot= 939524096 MDV= 327475049 LenX= 327475049 LenY= 327404912 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= 34980 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621137500. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.68D+02 5.13D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 8.58D+01 3.74D+00. 156 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.56D-01 2.62D-02. 156 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.55D-05 5.38D-04. 64 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 3.15D-09 5.15D-06. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 9.99D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 691 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.478 4.778 184.333 -3.847 4.397 157.011 283.484 -3.356 285.716 -7.821 7.245 293.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4597.200S 2018-01-10T09:12:40.000+01:00 -18.79891 -18.76770 -18.75906 -18.75204 -10.01753 -9.95380 -9.95370 -9.94318 -9.93981 -9.93844 -9.90843 -9.89420 -9.89204 -9.89192 -9.88992 -9.88887 -9.88204 -9.87880 -9.87545 -9.87248 -0.99743 -0.94086 -0.92741 -0.92077 -0.74398 -0.72256 -0.71031 -0.70190 -0.67279 -0.64675 -0.63350 -0.60505 -0.59109 -0.56683 -0.55652 -0.54230 -0.53316 -0.51761 -0.49732 -0.48724 -0.45950 -0.44843 -0.44039 -0.42784 -0.42144 -0.40957 -0.40835 -0.39936 -0.39229 -0.38813 -0.38239 -0.37966 -0.37775 -0.37176 -0.36617 -0.35033 -0.34282 -0.33976 -0.33590 -0.33250 -0.33048 -0.32703 -0.31774 -0.30811 -0.30305 -0.29904 -0.29515 -0.28956 -0.28889 -0.28559 -0.27981 -0.27607 -0.27133 -0.26866 -0.26391 -0.26243 -0.24843 -0.22092 -0.21143 -0.20098 -0.03790 0.02666 0.05714 0.06054 0.08172 0.08603 0.08939 0.09203 0.09716 0.09971 0.10769 0.11252 0.11767 0.12047 0.12881 0.13257 0.13528 0.13806 0.13986 0.14678 0.14792 0.15179 0.15600 0.15673 0.16225 0.16495 0.16791 0.16820 0.17184 0.17479 0.17838 0.17957 0.18384 0.18870 0.19052 0.19217 0.19581 0.19894 0.20271 0.20301 0.20796 0.20964 0.21487 0.21994 0.23161 0.23284 0.23804 0.24285 0.24483 0.24984 0.25478 0.26046 0.26337 0.26924 0.27947 0.28390 0.28637 0.29248 0.29551 0.29722 0.30288 0.31095 0.31548 0.31648 0.32345 0.33052 0.33306 0.34596 0.34965 0.35272 0.35761 0.36510 0.36940 0.37339 0.38323 0.38959 0.40169 0.40740 0.41451 0.41869 0.42610 0.44233 0.45038 0.45658 0.46291 0.47718 0.47746 0.48689 0.49643 0.49989 0.50860 0.51194 0.52694 0.53163 0.54372 0.56243 0.58139 0.59134 0.60280 0.67599 0.70499 0.71010 0.74075 0.76609 0.80485 0.81791 0.82954 0.83536 0.85115 0.86794 0.87809 0.88661 0.89113 0.90751 0.92133 0.93334 0.93929 0.94301 0.95221 0.96269 0.97300 0.98713 0.98827 0.99911 1.00523 1.02035 1.02769 1.03708 1.05131 1.05958 1.06680 1.08221 1.08559 1.09048 1.09656 1.10073 1.10767 1.11274 1.12803 1.13454 1.13869 1.14811 1.15261 1.16032 1.17260 1.18114 1.18705 1.19775 1.20786 1.23050 1.24208 1.25859 1.26899 1.28549 1.31097 1.34018 1.37521 1.40755 1.43109 1.49134 1.70801 1.74157 1.77696 1.79645 22.42090 22.47611 22.48855 22.52795 22.53375 22.57060 22.58446 22.58664 22.61692 22.64275 22.64425 22.65161 22.66560 22.66727 22.68849 22.70436 41.51452 41.52567 41.54460 41.57049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273716 -0.246143 -0.283883 -0.282904 -0.140169 -0.425602 -0.036722 -0.400140 -0.720988 -0.722627 0.222111 -0.706310 -0.306290 -0.216630 -0.370595 -0.242962 -0.347091 -0.260751 -0.272665 -0.685543 0.234791 0.213517 0.194382 0.248824 0.223436 0.203024 0.217860 0.203275 0.204247 0.232796 0.205847 0.200505 0.216033 0.209481 0.229393 0.257027 0.212080 0.191780 0.203521 0.205822 0.206099 0.183037 0.182475 0.192593 0.192877 0.204659 0.203324 0.201619 0.206089 0.211511 0.216181 0.211511 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 O O O O C C C C C C C C C C C C C C C C -0.273716 -0.246143 -0.283883 -0.282904 0.094622 -0.017703 0.212102 0.026321 -0.095606 -0.083478 0.222111 -0.051403 0.162817 0.178671 0.041326 0.122550 0.038379 0.147232 0.135044 -0.046340 0.00000 -4.44106817e-01 8.30667250e-02 5.78850135e-01 2.29478405e+02 4.77832143e+00 1.84333306e+02 -3.84659350e+00 4.39720707e+00 1.57010587e+02 -9.1737 -4.2651 -3.1212 -0.0003 0.0007 0.0011 10.1130 13.9531 24.1667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8298 13.2266 23.8755 31.1118 34.7321 47.3441 48.8031 67.7042 68.6573 72.2270 88.7596 108.1175 114.8848 121.1465 125.1955 137.9568 147.3250 168.9618 193.4929 209.0974 216.7047 231.1249 236.7939 246.8576 252.1623 281.8883 297.0648 314.0908 323.8284 367.9739 396.7336 405.6509 430.5142 459.0501 482.0680 487.5696 526.1846 632.3864 708.5592 741.0560 765.5128 797.1714 805.7159 815.2886 829.7289 834.3719 844.4837 892.0773 895.8258 918.1810 931.5876 934.2948 936.1180 944.7880 960.5111 999.9410 1006.8771 1025.0850 1026.6161 1048.7090 1062.7573 1077.9330 1079.3711 1083.6181 1095.8600 1099.7224 1103.4013 1106.7839 1119.6205 1131.1999 1135.4205 1148.1970 1156.8171 1172.9223 1181.5455 1210.6905 1211.5269 1220.2980 1251.7635 1253.2541 1255.4641 1268.9470 1269.4413 1271.1882 1282.7262 1306.4666 1310.5846 1330.8930 1335.6847 1340.1147 1343.7604 1353.2744 1357.4930 1366.9935 1376.0962 1387.2120 1391.9118 1392.4992 1393.6419 1418.0583 1450.1668 1455.6695 1461.3854 1463.7784 1467.8232 1469.0490 1471.2545 1472.6244 1476.9703 1477.2218 1478.8253 1481.3608 1483.8131 1486.0670 1489.8059 1493.9714 1496.8865 1644.3654 2907.5418 2923.0708 2940.0815 2946.4039 2955.1923 2958.5653 2961.5295 2966.1590 2966.3989 2974.8557 2974.9026 2976.3335 2979.5180 2983.0656 2984.3072 2990.8657 3009.6500 3014.0658 3019.0315 3023.3789 3030.3953 3047.3423 3051.3610 3053.9418 3059.9552 3063.4868 3073.3183 3074.2860 3074.4764 3075.8192 3076.3782 3094.8610 3.6575 3.4358 1.8048 4.5388 4.1248 2.8041 4.2662 2.5259 2.1734 2.8412 3.2125 2.6462 2.3654 3.0787 3.7477 3.0767 2.5400 2.7242 2.2644 1.1285 1.8823 1.1265 3.4782 1.5756 1.4676 2.6558 2.6332 3.6091 3.3676 2.9916 2.1532 2.6192 3.0929 3.5574 3.1629 2.9927 2.9423 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0.7529 1.7250 0.6831 1.0558 0.5756 3.8788 11.5579 5.8685 0.1988 0.8751 1.7002 8.5617 1.6586 2.2384 3.8209 0.9199 3.3679 8.9324 13.1886 3.4897 0.3382 2.1325 6.6433 10.6358 10.0270 8.2045 5.8289 3.5923 31.0973 3.9741 0.4580 3.2099 0.5591 15.3187 40.8512 9.4560 42.9219 0.6801 24.2095 259.1121 75.0713 13.6025 128.5109 40.8527 17.6551 14.0433 3.9136 31.1410 34.4210 0.8237 10.5876 11.1565 10.0486 0.2422 5.5518 5.9874 4.6612 8.7595 0.0460 4.0060 0.2019 0.1467 0.0756 2.1228 23.8273 2.2461 5.9019 6.3000 1.1212 1.7633 3.2090 21.7663 16.5460 20.0514 5.7406 24.0356 8.5345 0.9612 2.8234 16.6154 14.4978 5.4930 8.4224 1.7471 7.5071 2.3839 11.2341 12.5874 3.6703 12.1431 12.8608 10.9957 1.6493 22.1028 7.7353 134.2539 49.0884 59.4167 17.9477 118.6188 52.0891 17.1769 40.7391 22.5836 37.8821 15.3792 34.5060 34.8611 35.3309 10.4284 37.7499 44.4272 6.0811 113.8530 8.4997 48.1527 3.9812 12.4410 0.8144 27.3824 106.7748 40.5861 94.6634 58.8934 55.5270 68.8792 32.4444 13.2273 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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