Gaussian 09 GINC-KIMIK2069 CBGUSER 000103970 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 333.1374223999998 0 1 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6105.inp" -scrdir="/scratch/" chk=000103970.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103970 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 19 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 21 21 22 22 23 23 23 16 20 11 12 17 18 14 16 19 13 15 24 16 20 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 21 22 23 1.3626 1.3627 1.3623 1.357 1.3519 1.3492 1.3499 1.2214 1.2313 1.5543 1.5599 1.5421 1.5431 1.5458 1.5348 1.5097 1.5547 1.5529 1.0922 1.5169 1.4905 1.0945 1.5443 1.0952 1.0964 1.0937 1.0953 1.0921 1.0961 1.096 1.0963 1.0932 1.0958 1.0956 1.0951 1.0945 1.5151 1.5195 1.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 17 10 10 10 14 14 16 10 10 10 13 13 15 12 12 12 16 16 20 11 11 11 15 15 26 12 12 12 14 14 28 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 9 9 13 1 1 1 2 2 20 3 3 3 4 4 21 5 5 5 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 17 18 17 18 18 14 16 19 16 19 19 13 15 24 15 24 24 16 20 25 20 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 13 13 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 21 21 2 20 22 20 22 22 4 21 23 21 23 23 6 7 22 7 22 22 92.3218 114.9829 114.5397 113.9496 114.723 106.2826 103.8531 100.2638 117.8341 103.1791 115.0484 114.5631 103.3734 102.2092 114.0836 109.4699 113.9878 112.7126 98.3217 114.2741 111.556 115.5631 108.5637 108.2581 102.8537 112.3619 112.2553 110.8005 110.8115 107.7643 103.2923 113.5185 111.1116 111.7569 110.6441 106.5997 125.8141 125.1717 108.9827 114.5175 110.7198 110.2555 106.2921 107.0616 107.6779 110.7642 114.1599 110.3701 105.9817 107.7021 107.5628 110.8886 111.3809 111.378 107.0727 107.7968 108.1397 121.0853 121.1575 117.7286 105.6812 110.2397 108.4984 110.1703 108.1457 113.7633 106.1377 107.9593 108.0236 109.8048 109.0584 115.4369 107.4872 107.658 110.4362 107.9125 111.8364 111.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 17 17 17 18 18 18 11 11 11 17 17 17 18 18 18 11 11 11 12 12 12 18 18 18 11 11 11 12 12 12 17 17 17 10 10 10 16 16 16 19 19 19 10 10 14 14 19 19 10 10 10 14 14 14 16 16 16 10 10 10 15 15 15 24 24 24 10 10 10 13 13 13 24 24 24 12 12 20 20 25 25 12 12 16 16 25 25 11 11 11 26 26 26 27 27 27 9 9 9 13 13 13 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 21 21 21 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 16 19 14 16 19 14 16 19 13 15 24 13 15 24 13 15 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 26 27 15 26 27 15 26 27 8 13 8 13 8 13 36 37 38 36 37 38 36 37 38 16 20 25 16 20 25 16 20 25 14 28 29 14 28 29 14 28 29 8 11 8 11 8 11 9 21 9 21 9 21 12 28 29 12 28 29 12 28 29 1 2 22 1 2 22 3 4 23 3 4 23 3 4 23 5 6 7 5 6 7 5 6 7 -54.2522 52.205 177.1882 63.5936 170.0509 -64.966 -172.8495 -66.3922 58.5909 -58.4438 55.2577 177.2244 -177.1636 -63.462 58.5047 59.9988 173.7003 -64.333 -48.1094 72.035 -168.9096 56.7154 176.8599 -64.0848 -175.9481 -55.8036 63.2517 -77.0707 42.4543 163.7424 177.904 -62.571 58.717 51.03 170.555 -68.157 33.5045 -85.6872 152.657 -70.7499 170.0583 48.4025 163.7507 44.559 -77.0968 150.3877 -31.5724 -102.616 75.424 23.196 -158.764 179.919 -60.9453 59.8723 56.8519 175.9875 -63.1949 -62.5087 56.6269 177.4445 39.942 162.9227 -73.8692 -68.3952 54.5855 177.7936 164.3362 -72.6831 50.525 -37.5069 -158.7179 81.1489 71.61 -49.6011 -169.7342 -160.4073 78.3817 -41.7514 173.3242 -4.7314 51.2831 -126.7724 -70.5195 111.425 -114.323 63.7515 -1.2622 176.8124 120.704 -61.2215 2.5617 124.9575 -116.4183 122.8348 -114.7694 3.8548 -117.5915 4.8043 123.4285 175.9433 59.6901 -61.9278 -2.1298 -118.383 119.9991 -57.871 -173.166 63.0822 56.3071 -58.9878 177.2604 179.0431 63.7481 -60.0036 -179.0799 61.2655 -59.5421 -64.1412 176.2041 55.3966 60.0017 -59.653 179.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12457 LenP2D= 40193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.19D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00240 0.00251 0.00399 0.00477 0.00560 0.00634 0.00658 0.00822 0.01887 0.02138 0.02545 0.02725 0.02959 0.03666 0.03922 0.04173 0.04651 0.04737 0.04982 0.05088 0.05152 0.05225 0.05253 0.05381 0.05503 0.05590 0.05615 0.05643 0.05704 0.05774 0.05964 0.06500 0.06801 0.06932 0.07228 0.07330 0.07706 0.07994 0.08485 0.09033 0.09223 0.09614 0.10490 0.11024 0.12960 0.13498 0.13638 0.15614 0.15968 0.15993 0.15999 0.16001 0.16008 0.16032 0.16060 0.16081 0.16287 0.18131 0.19165 0.20309 0.21111 0.23203 0.23382 0.24522 0.24606 0.24802 0.25034 0.25265 0.25355 0.25669 0.25987 0.26414 0.27589 0.27956 0.28400 0.28480 0.28803 0.29356 0.30290 0.30962 0.31414 0.32221 0.34080 0.34094 0.34114 0.34124 0.34154 0.34173 0.34211 0.34229 0.34285 0.34295 0.34398 0.34548 0.34603 0.34769 0.35229 0.36903 0.45697 0.47664 0.52587 0.53671 0.53942 0.54852 0.55033 0.87267 0.95079 RFO step: Lambda=-8.48649490D-08. 1 2 0.00070345 0.00000033 0.00000024 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 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 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 2.70763 2.68417 2.67645 2.66422 2.66611 2.64241 2.63315 2.35564 2.36341 2.99112 2.98636 2.92332 2.92901 2.99032 2.90573 2.88275 2.98991 2.93678 2.08230 2.96827 2.83727 2.08602 2.96117 2.08714 2.08520 2.08156 2.08423 2.08142 2.08879 2.09074 2.08817 2.08672 2.08978 2.08693 2.08771 2.08803 2.97894 2.96507 2.96776 1.64192 1.98798 1.98184 1.96947 2.00132 1.87766 1.78151 1.76236 2.08189 1.78781 2.01212 1.99631 1.76208 1.79590 2.00964 1.89726 1.96611 2.00964 1.75805 2.00495 1.89260 1.99530 1.89496 1.90986 1.82459 1.89954 1.94463 1.96058 1.95985 1.87489 1.79713 1.97179 1.92309 1.95492 1.95254 1.86605 2.23074 2.18801 1.86443 1.98470 1.92017 1.92159 1.87833 1.88063 1.87460 1.92166 1.98686 1.93027 1.86191 1.87472 1.88386 1.92849 1.94446 1.93700 1.86932 1.88918 1.89311 2.18958 2.04377 2.04763 1.86015 1.93606 1.86312 1.87789 1.86759 2.04958 1.88000 1.90654 1.87668 1.90624 1.88824 2.00238 1.88478 1.89184 1.91303 1.88988 1.94661 1.93611 -0.90304 0.93675 3.13966 1.14267 2.98247 -1.09781 -2.98303 -1.14323 1.05967 -0.99994 0.96006 -3.12252 -3.06093 -1.10093 1.09968 1.06413 3.02413 -1.05844 -0.90460 1.20362 -3.01682 0.94066 3.04888 -1.17156 -3.11752 -1.00931 1.05344 -1.34234 0.74730 2.87169 3.08055 -1.11300 1.01139 0.87419 2.96382 -1.19498 0.54740 -1.55076 2.66819 -1.27250 2.91253 0.84829 2.83137 0.73322 -1.33102 2.58667 -0.54966 -1.86173 1.28513 0.32796 -2.80836 -3.04732 -0.97152 1.14002 1.10631 -3.10107 -0.98954 -0.96005 1.11575 -3.05590 0.68012 2.83318 -1.30754 -1.20124 0.95182 3.09428 2.83300 -1.29713 0.84534 -0.64896 -2.76113 1.43618 1.20923 -0.90295 -2.98882 -2.84957 1.32144 -0.76443 3.06899 -0.07770 0.90927 -2.23742 -1.22832 1.90817 -1.42303 1.64485 0.59753 -2.61777 2.72698 -0.48832 0.05806 2.18170 -2.00655 2.11491 -2.04464 0.05029 -2.05266 0.07098 2.16591 2.98748 0.95913 -1.14719 -0.08668 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0.00004 0.00028 0.00028 0.00030 0.00025 0.00025 0.00028 0.00027 0.00027 0.00030 -0.00075 -0.00078 -0.00082 -0.00069 -0.00072 -0.00076 -0.00096 -0.00092 -0.00089 -0.00085 -0.00080 -0.00077 -0.00079 -0.00074 -0.00071 -0.00040 -0.00039 -0.00049 -0.00046 -0.00044 -0.00054 -0.00052 -0.00050 -0.00060 2.70766 2.68406 2.67644 2.66432 2.66620 2.64232 2.63311 2.35566 2.36342 2.99117 2.98632 2.92326 2.92903 2.99030 2.90576 2.88275 2.99000 2.93678 2.08232 2.96826 2.83723 2.08601 2.96127 2.08715 2.08520 2.08154 2.08423 2.08146 2.08879 2.09075 2.08817 2.08670 2.08979 2.08693 2.08770 2.08803 2.97897 2.96506 2.96786 1.64195 1.98787 1.98190 1.96923 2.00148 1.87774 1.78133 1.76253 2.08187 1.78781 2.01215 1.99631 1.76225 1.79559 2.00966 1.89745 1.96610 2.00960 1.75806 2.00496 1.89252 1.99530 1.89499 1.90990 1.82457 1.89953 1.94463 1.96058 1.95987 1.87490 1.79714 1.97178 1.92309 1.95492 1.95250 1.86609 2.23070 2.18804 1.86443 1.98459 1.92020 1.92161 1.87834 1.88063 1.87463 1.92163 1.98688 1.93031 1.86190 1.87472 1.88385 1.92851 1.94444 1.93698 1.86934 1.88918 1.89312 2.18957 2.04378 2.04763 1.86023 1.93590 1.86316 1.87793 1.86759 2.04959 1.87998 1.90658 1.87666 1.90616 1.88821 2.00249 1.88475 1.89179 1.91295 1.88988 1.94672 1.93617 -0.90333 0.93647 3.13951 1.14209 2.98189 -1.09826 -2.98354 -1.14374 1.05929 -0.99968 0.96048 -3.12236 -3.06048 -1.10032 1.10002 1.06454 3.02470 -1.05814 -0.90450 1.20369 -3.01668 0.94059 3.04878 -1.17158 -3.11749 -1.00930 1.05352 -1.34266 0.74695 2.87136 3.08004 -1.11353 1.01088 0.87382 2.96343 -1.19535 0.54733 -1.55080 2.66815 -1.27270 2.91235 0.84812 2.83115 0.73301 -1.33122 2.58668 -0.54946 -1.86186 1.28518 0.32788 -2.80826 -3.04745 -0.97164 1.13988 1.10644 -3.10093 -0.98941 -0.95996 1.11586 -3.05581 0.68003 2.83309 -1.30764 -1.20112 0.95195 3.09440 2.83302 -1.29709 0.84536 -0.64935 -2.76153 1.43574 1.20894 -0.90323 -2.98915 -2.84973 1.32128 -0.76464 3.06912 -0.07775 0.90938 -2.23749 -1.22827 1.90804 -1.42300 1.64481 0.59758 -2.61779 2.72709 -0.48828 0.05834 2.18198 -2.00625 2.11516 -2.04438 0.05057 -2.05239 0.07125 2.16621 2.98673 0.95835 -1.14801 -0.08736 -2.11575 2.06108 -1.12797 3.10313 0.98025 0.85842 -1.19367 2.96664 2.97018 0.91809 -1.20480 2.88809 0.80174 -1.30665 -1.36914 2.82769 0.71931 0.76349 -1.32286 2.85194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.004964 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.825676e-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 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 21 21 22 22 23 23 23 16 20 11 12 17 18 14 16 19 13 15 24 16 20 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 21 22 23 1.4328 1.4204 1.4163 1.4098 1.4108 1.3983 1.3934 1.2465 1.2507 1.5828 1.5803 1.547 1.55 1.5824 1.5376 1.5255 1.5822 1.5541 1.1019 1.5707 1.5014 1.1039 1.567 1.1045 1.1034 1.1015 1.1029 1.1014 1.1053 1.1064 1.105 1.1042 1.1059 1.1044 1.1048 1.1049 1.5764 1.569 1.5705 -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 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 11 11 11 12 12 17 10 10 10 14 14 16 10 10 10 13 13 15 12 12 12 16 16 20 11 11 11 15 15 26 12 12 12 14 14 28 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 9 9 13 1 1 1 2 2 20 3 3 3 4 4 21 5 5 5 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 17 18 17 18 18 14 16 19 16 19 19 13 15 24 15 24 24 16 20 25 20 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 13 13 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 21 21 2 20 22 20 22 22 4 21 23 21 23 23 6 7 22 7 22 22 94.0749 113.9029 113.5509 112.8424 114.6671 107.5819 102.0733 100.9757 119.2837 102.4339 115.2857 114.3801 100.9599 102.8973 115.1441 108.705 112.6495 115.1439 100.7291 114.8749 108.4383 114.3222 108.573 109.4271 104.5412 108.8354 111.4189 112.3328 112.291 107.4235 102.9681 112.975 110.1851 112.0089 111.8723 106.9168 127.8119 125.3636 106.8237 113.7148 110.0175 110.0992 107.6201 107.7521 107.4066 110.1028 113.8389 110.5964 106.6798 107.4137 107.9372 110.4946 111.4093 110.9821 107.1044 108.2418 108.4673 125.4538 117.0992 117.3204 106.5787 110.9279 106.749 107.5953 107.0049 117.4321 107.716 109.2365 107.526 109.2197 108.1881 114.7281 107.9901 108.3946 109.6088 108.2822 111.5325 110.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 17 17 17 18 18 18 11 11 11 17 17 17 18 18 18 11 11 11 12 12 12 18 18 18 11 11 11 12 12 12 17 17 17 10 10 10 16 16 16 19 19 19 10 10 14 14 19 19 10 10 10 14 14 14 16 16 16 10 10 10 15 15 15 24 24 24 10 10 10 13 13 13 24 24 24 12 12 20 20 25 25 12 12 16 16 25 25 11 11 11 26 26 26 27 27 27 9 9 9 13 13 13 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 21 21 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 16 19 14 16 19 14 16 19 13 15 24 13 15 24 13 15 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 26 27 15 26 27 15 26 27 8 13 8 13 8 13 36 37 38 36 37 38 36 37 38 16 20 25 16 20 25 16 20 25 14 28 29 14 28 29 14 28 29 8 11 8 11 8 11 9 21 9 21 9 21 12 28 29 12 28 29 12 28 29 1 2 22 1 2 22 3 4 23 3 4 23 3 4 23 5 6 7 5 6 7 5 6 -51.7406 53.6721 179.8891 65.4703 170.8829 -62.9001 -170.9151 -65.5024 60.7146 -57.2926 55.0071 -178.9072 -175.3783 -63.0786 63.0071 60.9703 173.27 -60.6443 -51.8295 68.9621 -172.8512 53.8961 174.6877 -67.1256 -178.6208 -57.8292 60.3575 -76.9102 42.8172 164.5356 176.5026 -63.77 57.9483 50.0872 169.8146 -68.4671 31.3636 -88.8518 152.8762 -72.9089 166.8757 48.6037 162.2258 42.0104 -76.2616 148.2051 -31.4932 -106.6692 73.6325 18.791 -160.9073 -174.5983 -55.6637 65.3184 63.387 -177.6784 -56.6962 -55.0069 63.9277 -175.0901 38.9679 162.329 -74.9166 -68.8261 54.5351 177.2894 162.3187 -74.3202 48.4342 -37.1824 -158.2013 82.2873 69.2836 -51.7353 -171.2467 -163.2682 75.7129 -43.7985 175.8402 -4.4521 52.0974 -128.1949 -70.3775 109.3302 -81.5336 94.243 34.2361 -149.9873 156.2447 -27.9787 3.3268 125.0024 -114.967 121.1754 -117.149 2.8816 -117.6088 4.0668 124.0974 171.1698 54.9539 -65.729 -4.9662 -121.1821 118.135 -64.5725 177.8486 56.2147 49.2329 -68.346 170.0202 170.2239 52.645 -68.9889 165.4983 45.9582 -74.8373 -78.4201 162.0398 41.2442 43.7746 -75.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.1374223999998 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.171968 0.000000 2.682182 2.661357 0.000000 3.520246 2.716805 2.173705 0.000000 3.495183 4.188066 3.512667 2.776845 0.000000 2.702080 4.180214 2.757750 3.527507 2.178114 0.000000 4.170181 4.697911 2.733744 2.713841 2.180992 2.182399 0.000000 5.007006 5.356946 6.538769 5.417670 4.015592 5.481362 6.172374 0.000000 3.509314 2.874182 4.285922 2.889071 3.102032 4.466654 4.673964 2.900179 0.000000 4.236449 5.244056 6.782067 6.693447 5.587119 5.755533 7.382819 3.512452 4.551897 0.000000 4.895450 5.418246 7.150643 6.574820 5.543995 6.273667 7.541281 2.457952 3.980734 1.554288 0.000000 2.859069 3.692885 5.368433 5.347276 4.713186 4.797668 6.311400 3.520624 3.463973 1.559893 2.246224 0.000000 2.680713 3.486431 4.738460 4.325837 3.301350 3.885474 5.130460 2.434596 2.373356 2.443839 2.484193 1.554733 0.000000 4.969463 4.918661 7.097052 6.447942 6.084143 6.821447 7.924981 3.266191 3.796301 2.440481 1.545828 2.428818 2.983929 0.000000 3.736817 3.686316 5.946743 5.652552 5.616044 5.965031 7.181506 3.903110 3.472148 2.422705 2.415875 1.552944 2.537387 1.544266 0.000000 4.194008 4.709309 6.110683 5.325165 4.104055 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0.39128 0.87022 0.76167 0.87549 0.12975 0.14598 0.06301 1.17445 0.81365 0.78693 0.39427 0.96815 0.79164 0.71332 0.03517 0.06583 0.04173 1.17444 0.81370 0.79575 0.36193 0.86937 0.87298 0.73637 0.07978 0.07609 0.05644 1.17459 0.81392 0.82798 0.20074 0.74023 0.88164 0.77241 0.07057 0.09193 0.08728 0.52218 0.17282 0.50877 0.15822 0.51828 0.22088 0.51712 0.22084 0.52084 0.23158 0.51905 0.23039 0.51884 0.23942 0.51398 0.26214 0.51349 0.26042 0.51317 0.25747 0.51941 0.24242 0.51355 0.25793 0.51115 0.24492 0.51439 0.25497 0.51478 0.26626 -3.7542 1.8881 3.3617 5.3815 -126.8732 -138.5157 -137.7535 -6.3287 -1.7121 -5.8577 7.5076 -4.1349 -3.3727 -6.3287 -1.7121 -5.8577 19.1147 7.8773 0.3772 22.5741 1.7796 0.6054 15.0722 6.0503 7.6970 8.5616 -5892.7633 -1255.6095 -1113.6429 -14.6081 27.7223 -34.8710 -19.6681 41.3397 2.9943 -1207.1939 -1173.8645 -398.7083 -14.7326 -2.9843 -8.4798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1374223999998 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287335 0.000000 2.844413 2.696081 0.000000 3.645334 2.877185 2.282290 0.000000 3.215615 4.258527 3.628911 3.002662 0.000000 2.860108 4.353298 2.715607 3.629021 2.272518 0.000000 4.298686 4.846658 2.970217 2.675459 2.274369 2.262574 0.000000 4.842261 5.514074 6.292937 5.034169 3.258225 5.338727 5.358547 0.000000 3.611051 2.823934 4.389104 2.924745 3.543984 5.033165 4.845904 3.304897 0.000000 4.646479 5.555525 7.219171 6.788713 5.380795 6.521387 7.553169 3.572460 4.491475 0.000000 5.218070 5.817365 7.403470 6.488932 5.118738 6.740401 7.311871 2.503687 3.978549 1.582835 0.000000 3.481361 4.036733 5.952916 5.583242 4.762523 5.754691 6.724732 3.646017 3.321691 1.580315 2.314791 0.000000 2.779694 3.570030 4.943312 4.363648 3.211744 4.489587 5.245223 2.507499 2.448835 2.439567 2.495926 1.582195 0.000000 5.531782 5.501221 7.497839 6.405304 5.774601 7.401082 7.771419 3.348743 3.552270 2.461131 1.582410 2.442040 2.963413 0.000000 4.549664 4.340942 6.615019 5.862044 5.612525 6.853710 7.455972 4.038245 3.138331 2.451306 2.490904 1.554079 2.548646 1.566982 0.000000 4.257407 4.942703 6.147717 5.144205 3.616105 5.395964 5.798185 1.246550 2.989021 2.407589 1.537645 2.428144 1.570739 2.432317 2.922078 0.000000 5.838411 6.579666 8.490725 8.138580 6.912845 7.938654 9.056160 4.981761 5.688924 1.546956 2.623491 2.605476 3.875368 3.005375 2.959895 3.841438 0.000000 4.635683 6.113516 7.293996 7.150530 5.192734 6.065751 7.376307 3.856071 5.338563 1.549965 2.620741 2.635204 2.943489 3.895149 3.891356 2.956907 2.498804 0.000000 6.579880 7.288613 8.703168 7.668569 6.008923 7.766053 8.228531 2.983908 5.245713 2.682272 1.525485 3.796021 3.874802 2.625504 3.884730 2.574484 3.285253 3.260704 0.000000 2.480224 2.419973 3.880922 3.013934 2.902812 4.145786 4.476629 3.109330 1.250661 3.822429 3.669776 2.599247 1.501419 3.633515 3.008518 2.581497 5.130147 4.431205 5.038425 0.000000 1.432815 1.420403 2.435608 2.430225 2.890282 3.212348 3.834594 4.408454 2.417712 4.888331 5.068832 3.560081 2.629036 5.102412 4.203406 3.966046 6.141049 5.215941 6.454421 1.576386 0.000000 2.410521 2.404793 1.416314 1.409846 2.438038 2.456344 2.443661 4.912555 3.183585 6.183776 6.175855 4.996979 3.794859 6.313257 5.617402 4.846567 7.543715 6.331453 7.419542 2.688104 1.569048 0.000000 2.950324 3.830573 2.410801 2.415838 1.410845 1.398303 1.393402 4.581867 3.995935 6.306769 6.236549 5.440387 4.017530 6.726555 6.290418 4.781583 7.782427 6.130217 7.270821 3.358105 2.643836 1.570473 0.000000 3.119062 3.788530 5.748394 5.785239 5.131482 5.688843 6.924655 4.593677 3.885623 2.278460 3.362549 1.101906 2.249511 3.446687 2.254901 3.419289 2.958704 2.977662 4.790253 3.016672 3.504946 5.021385 5.573830 0.000000 2.336331 3.826997 4.711505 4.536330 2.843396 3.767470 4.903688 2.898881 3.285110 2.763879 3.144081 2.196969 1.103872 3.931264 3.499493 2.188673 4.221150 2.657344 4.351829 2.138995 2.681225 3.677488 3.600239 2.503362 0.000000 6.519927 6.456098 8.559318 7.478320 6.853796 8.466622 8.871748 4.256489 4.591916 2.928614 2.202812 3.223855 3.996593 1.104469 2.233954 3.399692 2.918173 4.383892 2.750212 4.715284 6.150335 7.400958 7.824616 4.114936 4.903145 0.000000 5.811444 5.520747 7.410061 6.016587 5.632312 7.450033 7.492303 3.146987 3.156142 3.412780 2.235372 3.196546 3.277678 1.103438 2.232648 2.576023 4.100681 4.725763 3.039452 3.584765 5.128985 6.159669 6.593884 4.213040 4.318055 1.779683 0.000000 4.377494 3.651403 6.045013 5.154792 5.445695 6.669976 7.051470 4.259255 2.445251 3.429713 3.291528 2.228194 2.756661 2.227652 1.101512 3.314824 4.052204 4.761145 4.686408 2.617006 3.737470 5.086619 5.967386 2.745465 3.771659 2.965837 2.399414 0.000000 5.215514 4.926967 7.362844 6.773111 6.635647 7.715652 8.445418 5.080335 4.119063 2.872051 3.218499 2.194192 3.513930 2.227010 1.102927 3.930156 2.795220 4.333632 4.461291 3.985076 5.000560 6.487290 7.242141 2.519851 4.348856 2.398099 3.000745 1.771101 0.000000 6.272588 6.637654 8.785459 8.279673 7.397285 8.528570 9.483208 5.320022 5.633690 2.230874 2.868964 2.860930 4.238323 2.654284 2.611384 4.178168 1.101442 3.495959 3.555244 5.284703 6.381770 7.830048 8.237544 3.266256 4.807423 2.285184 3.730093 3.666575 2.163558 0.000000 6.705259 7.583367 9.366970 8.955594 7.474200 8.582477 9.688596 5.285746 6.505396 2.187575 2.946424 3.557703 4.621855 3.577353 3.899407 4.288439 1.105341 2.712307 3.068055 5.967223 7.037804 8.366960 8.454026 3.983878 4.884290 3.309290 4.613919 5.000089 3.779244 1.781017 0.000000 5.762323 6.615720 8.517541 8.452371 7.276639 8.000202 9.339268 5.761678 6.194615 2.189394 3.571330 2.911870 4.287649 3.918661 3.490838 4.582521 1.106373 2.735298 4.323460 5.499801 6.269348 7.720167 8.004827 2.841326 4.459461 3.891150 5.013864 4.507512 3.153648 1.783351 1.782558 0.000000 5.722661 7.206322 8.353912 8.147559 6.034836 6.972753 8.248612 4.375710 6.264714 2.191071 3.010827 3.580308 3.937432 4.378549 4.641146 3.623001 2.652105 1.105011 3.132512 5.438454 6.295491 7.364118 7.059428 3.968086 3.691510 4.657447 5.226757 5.596248 4.985318 3.694262 2.393846 2.955467 0.000000 4.271736 5.909415 6.734652 6.545689 4.290130 5.242385 6.483459 3.225138 5.037286 2.237237 2.808131 2.975508 2.662343 4.204455 4.284737 2.588178 3.492276 1.104242 3.402570 4.087321 4.816674 5.718877 5.303963 3.401017 2.136451 4.871792 4.832945 4.991114 4.939068 4.401867 3.698011 3.801434 1.772244 0.000000 4.398209 6.033856 7.180670 7.373438 5.532198 5.995007 7.577063 4.749582 5.777933 2.198016 3.561538 2.882443 3.366059 4.629630 4.282313 3.805312 2.813515 1.105864 4.329048 4.743155 5.234693 6.399455 6.264206 2.796359 2.890322 5.107967 5.514002 5.105944 4.572783 3.834409 3.162160 2.594119 1.781964 1.787301 0.000000 7.038694 7.565672 8.884516 7.595846 6.045825 8.008631 8.167994 2.810559 5.216175 3.610559 2.174023 4.468787 4.292607 2.913618 4.350341 2.802924 4.296201 4.220269 1.104354 5.227530 6.718236 7.532904 7.355755 5.532345 4.859455 3.069535 2.918342 4.966720 5.026126 4.416393 4.127039 5.356477 4.152031 4.170975 5.304719 0.000000 6.668329 7.692007 8.846639 7.963619 5.925185 7.578513 8.171158 3.127096 5.811567 2.944155 2.185859 4.220453 4.141614 3.581915 4.652030 2.885233 3.633041 2.955473 1.104766 5.427733 6.715101 7.586944 7.227789 5.117028 4.345966 3.787241 4.022714 5.475071 5.246149 4.172636 3.248350 4.538964 2.596952 2.949051 4.043212 1.777013 0.000000 7.334761 7.959509 9.573202 8.577621 7.049498 8.734059 9.272607 4.056714 6.001459 3.007615 2.180624 4.240047 4.661381 2.869691 4.134834 3.526671 3.055976 3.715975 1.104938 5.833368 7.249367 8.325880 8.272124 5.159216 5.176567 2.553965 3.425156 5.034210 4.457085 3.163097 2.610541 4.124178 3.404077 4.123239 4.690614 1.790091 1.792970 0.000000 0.5042678 0.1632727 0.1546399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 256 256 256 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12335 LenP2D= 39526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.36D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1389.74680814220 -1388.98538216714 0.761425975059 -1389.95616421282 -0.970782045678 -1390.11054506563 -0.154380852816 -1390.22043756472 -0.109892499083 -1390.26308917013 -0.042651605416 -1390.26513287104 -0.002043700913 -1390.26549978863 -0.000366917589 -1390.26556686585 -0.000067077217 -1390.26545472772 0.000112138127 -1390.26545606775 -0.000001340031 -1390.26545620413 -0.000000136373 -1390.26545669530 -0.000000491177 -1390.26545685950 -0.000000164198 -1390.26545686356 -0.000000004058 -1390.26545686353 0.000000000033 -1390.26545686370 -0.000000000176 -1390.26545686368 0.000000000027 -1390.26545686 18 1.386106622175e+03 -7.996577107556e+03 2.859597249854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47702365e+00 7.42832397e-01 1.32260668e+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 9 9 9 9 9 9 9 8 8 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 -0.007523828 0.006671697 0.050766246 0.003147343 0.038425454 -0.027252207 0.030394930 0.030180864 0.026460822 0.010296760 -0.009233672 -0.044819694 -0.031751769 -0.032110196 -0.022084378 -0.010909687 0.006268652 0.046795218 0.041142021 -0.011182017 -0.004470380 0.005491338 -0.037370380 -0.022136901 0.012616124 0.003082432 -0.031753171 -0.002064001 0.002100588 0.006280924 -0.010827179 -0.010920954 0.001649537 0.002310549 0.020407746 0.017256306 -0.007420518 0.013642748 0.013902754 0.003573617 0.005078606 -0.005816768 0.005360407 0.004421368 0.000625340 -0.010920361 0.008857831 0.000739916 0.001420613 0.001170488 -0.003212280 0.001151790 0.000242722 -0.002970151 -0.000815133 -0.004456618 -0.002781512 -0.026443306 -0.015130798 -0.002499297 -0.002921470 -0.021360868 -0.010678582 -0.006703722 0.003391313 0.002809195 0.004637293 0.001677690 -0.002775706 0.002726213 0.001747361 0.004106724 0.001723873 -0.001633801 0.010159735 -0.006934220 -0.001589052 -0.000262937 -0.001715381 -0.003537407 -0.004920618 0.006051693 0.002256582 -0.002737998 0.000495554 0.004067941 0.003993604 -0.000049024 0.004787795 -0.005699389 -0.003865406 -0.004328585 0.002025827 0.002014665 0.002251922 0.006047978 -0.005225996 -0.001065658 0.001201578 0.005261524 -0.005707116 -0.002761301 0.002066450 0.002854574 0.005529994 -0.000168018 -0.002449000 -0.005331967 -0.000110237 -0.005647312 0.003177471 -0.005513501 0.004137058 0.001436066 0.050766246 0.014383728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.30306059951 -1390.30311030267 -0.000049703167 -1390.30348036531 -0.000370062636 -1390.30347523238 0.000005132933 -1390.30348256970 -0.000007337323 -1390.30348257165 -0.000000001954 -1390.30348291140 -0.000000339749 -1390.30348292055 -0.000000009148 -1390.30348292149 -0.000000000937 -1390.30348292158 -0.000000000094 -1390.30348292160 -0.000000000023 -1390.30348292 11 1.384174730487e+03 -7.876042939026e+03 2.800989886362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.349959 -24.348190 -24.348086 -24.337056 -24.335925 -24.331298 -24.326111 -18.812709 -18.781288 -10.202642 -10.147819 -10.127835 -10.045779 -10.009813 -9.949879 -9.942950 -9.942519 -9.937120 -9.917029 -9.913474 -9.905339 -9.904668 -9.898083 -1.242132 -1.201853 -1.181707 -1.162040 -1.161467 -1.143576 -1.133835 -1.011925 -0.978736 -0.831470 -0.786635 -0.739892 -0.711606 -0.706082 -0.692779 -0.648546 -0.631908 -0.620671 -0.616357 -0.586485 -0.573879 -0.570656 -0.557378 -0.544397 -0.538684 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37.166224 37.166423 37.166612 37.166719 37.166724 29.115801 29.116061 15.964815 15.960202 15.960039 15.953975 15.954274 15.953518 15.959519 15.957782 15.956851 15.957379 15.957066 15.955777 15.955835 15.955859 3.241794 3.373259 3.528120 3.832823 3.860963 3.902197 3.883712 2.666225 2.672988 1.337240 2.338844 1.659833 1.419576 2.106688 1.598320 1.966657 1.762585 1.442153 1.985263 1.803243 2.586349 2.679214 2.483673 1.670066 2.554321 2.413925 2.913960 1.648465 1.541881 1.456427 1.208955 1.383869 2.920950 3.039615 3.079393 2.151022 2.120540 2.482040 2.906676 3.087886 2.099979 2.208085 2.895800 3.021784 2.893036 3.456179 2.319206 3.228113 1.817547 2.805113 2.189684 1.270879 1.816374 1.142312 1.650002 2.055910 2.164111 1.516142 1.291502 1.349362 1.381874 1.376419 1.532464 1.412492 2.445537 2.235582 2.328014 2.108003 3.209658 3.259009 4.168115 3.493771 3.350772 1.213082 3.937783 1.193091 1.422114 1.458406 2.560667 1.777329 1.245755 1.504050 1.788577 1.743911 1.614080 1.493769 2.038593 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3.306134 3.074610 3.052069 3.120088 3.050312 3.126221 3.149103 5.193026 5.426156 6.209926 6.283513 6.409371 6.486942 6.396024 6.521862 6.495584 57.401997 57.405992 57.397322 57.392832 57.403847 57.408405 57.391245 57.404859 57.400343 57.403508 57.382462 57.392463 57.398235 57.396518 105.841276 105.840294 135.438653 135.438239 135.433189 135.431090 135.435015 135.432390 135.432936 1.384174730487D+03 PT8542.500S 2017-07-29T04:45:04.000+02:00 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 F F F F F F F O O 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 -0.125201 -0.117766 -0.110619 -0.094229 -0.115655 -0.112792 -0.101923 -0.114473 -0.079007 0.339970 0.284396 -0.281624 -0.308022 -0.573465 -0.520512 0.003941 -0.798963 -0.790553 -0.824483 -0.016079 0.214863 0.163157 0.338707 0.305007 0.333006 0.260833 0.262043 0.247583 0.250556 0.241747 0.223875 0.226100 0.229368 0.238169 0.228522 0.243932 0.230635 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.34996 -24.34819 -24.34809 -24.33706 -24.33592 -24.33130 -24.32611 -18.81271 -18.78129 -10.20264 -10.14782 -10.12784 -10.04578 -10.00981 -9.94988 -9.94295 -9.94252 -9.93712 -9.91703 -9.91347 -9.90534 -9.90467 -9.89808 -1.24213 -1.20185 -1.18171 -1.16204 -1.16147 -1.14358 -1.13383 -1.01192 -0.97874 -0.83147 -0.78664 -0.73989 -0.71161 -0.70608 -0.69278 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 1.13103 0.86124 1.02921 0.92064 1.41873 1.40081 1.08717 0.48074 0.50280 0.32420 1.13104 0.86121 1.03140 0.92427 1.41641 1.09254 1.39368 0.47761 0.32691 0.48650 1.13105 0.86120 1.03326 0.91778 1.19775 1.34999 1.35436 0.37643 0.44496 0.46342 1.13105 0.86119 1.03397 0.91841 1.40585 1.42125 1.07534 0.48463 0.48029 0.30615 1.13105 0.86119 1.03433 0.91423 1.15298 1.35167 1.39835 0.34704 0.45881 0.48692 1.13105 0.86119 1.03568 0.90753 1.40209 1.41657 1.08611 0.48691 0.49203 0.30744 1.13105 0.86118 1.03627 0.90768 1.24103 1.31717 1.34712 0.39388 0.43197 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0.43326 0.87456 0.72282 0.86378 0.07073 0.15392 0.02445 1.17474 0.81360 0.78259 0.51675 0.95041 0.72099 0.69278 0.05323 0.05357 0.06311 1.17468 0.81373 0.78995 0.43728 0.80622 0.88054 0.69637 0.06910 0.07225 0.04381 1.17483 0.81393 0.82423 0.26700 0.70551 0.87026 0.72324 0.07138 0.08910 0.08133 0.51687 0.19924 0.50647 0.17321 0.51389 0.23778 0.51322 0.22083 0.51430 0.22801 0.51574 0.24237 0.51462 0.24675 0.51020 0.26739 0.50937 0.26735 0.50952 0.26588 0.51466 0.24697 0.50939 0.26387 0.50678 0.24816 0.50992 0.26145 0.51015 0.27492 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 F F F F F F F O O 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 -0.156557 -0.141571 -0.130203 -0.118128 -0.136564 -0.126606 -0.119183 -0.139211 -0.120359 0.339327 0.249709 -0.269265 -0.292276 -0.539119 -0.505731 0.035761 -0.783253 -0.776615 -0.803622 0.079239 0.178237 0.216057 0.379187 0.283891 0.320325 0.248331 0.265956 0.257690 0.241895 0.238634 0.222407 0.223289 0.224597 0.238365 0.226740 0.245060 0.228635 0.214932 0.00000 -2.04582030e+00 5.69308397e-01 1.14070761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2000 1.4470 2.8994 6.1270 -125.7934 -138.9301 -136.9521 -5.5984 -1.7623 -2.3961 8.0984 -5.0382 -3.0602 -5.5984 -1.7623 -2.3961 -14.0884 13.2468 -7.8966 9.5290 -1.5952 -5.4678 3.9089 0.7853 3.7424 4.7390 -6173.5243 -1405.7767 -1075.0777 115.4712 81.7660 93.2363 -12.1436 77.0965 21.7697 -1280.5971 -1220.5240 -412.5398 -10.3862 17.0222 36.3967 0 -1390.3034829 5.714E-9 1.888E-5 6.0209868,-3.7458006,-2.2751862,-4.1622544,-1.3102023,-1.7814686 C01 [X(C14H15F7O2)] -2.0458203 0.5693084 1.1407076 @ -0.000019857 -0.000008160 -0.000021530 0.000000835 -0.000034005 -0.000005660 0.000011285 0.000000292 0.000002191 0.000004008 -0.000007324 -0.000063030 -0.000023390 -0.000003209 0.000002821 -0.000004251 -0.000001368 -0.000014710 -0.000008193 0.000005063 0.000009985 -0.000003154 -0.000022438 0.000001927 -0.000007573 0.000002153 -0.000041020 -0.000020478 0.000024049 -0.000004476 -0.000007258 -0.000009255 -0.000002633 -0.000005763 0.000000167 0.000009238 0.000065867 -0.000009764 -0.000027179 -0.000006455 -0.000025816 -0.000000874 -0.000023456 0.000024466 0.000040083 0.000019827 0.000006234 -0.000026389 0.000025994 0.000004737 -0.000006871 -0.000007500 -0.000002445 0.000006539 0.000000744 -0.000010878 0.000005782 -0.000012471 -0.000023457 0.000058249 0.000022399 0.000056715 0.000000706 -0.000038431 0.000014418 0.000054883 0.000055080 -0.000018041 0.000027948 0.000003772 0.000007743 -0.000002607 0.000000910 0.000012478 0.000003604 -0.000003734 -0.000003914 -0.000003461 -0.000001436 -0.000009330 -0.000004368 -0.000002988 -0.000006574 -0.000002967 -0.000016843 -0.000003875 -0.000000998 0.000009441 0.000011299 -0.000027528 -0.000000155 0.000005253 -0.000002502 0.000001294 0.000009354 -0.000002218 0.000000100 0.000006244 0.000003282 -0.000010750 0.000004595 0.000012212 0.000003298 0.000003555 0.000006328 -0.000002476 -0.000002513 0.000004702 0.000002828 0.000001216 0.000005491 -0.000001070 0.000002334 0.000005048 333.1374223999998 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000103970 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H15F7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.1374223999998 0 1 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-818.inp" -scrdir="/scratch/" chk=000103970-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103970 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 19 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000393 0.000083 0.089631 0.027177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2300.5748027912 260 612 260 89 89 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1374223999998 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287336 0.000000 2.844413 2.696080 0.000000 3.645334 2.877186 2.282290 0.000000 3.215615 4.258528 3.628911 3.002661 0.000000 2.860109 4.353299 2.715608 3.629020 2.272518 0.000000 4.298686 4.846658 2.970217 2.675459 2.274369 2.262574 0.000000 4.842261 5.514074 6.292936 5.034169 3.258225 5.338726 5.358547 0.000000 3.611051 2.823934 4.389103 2.924746 3.543984 5.033166 4.845904 3.304897 0.000000 4.646479 5.555526 7.219171 6.788713 5.380796 6.521387 7.553169 3.572461 4.491476 0.000000 5.218070 5.817365 7.403470 6.488932 5.118738 6.740401 7.311871 2.503687 3.978549 1.582835 0.000000 3.481360 4.036733 5.952915 5.583241 4.762523 5.754691 6.724732 3.646017 3.321690 1.580315 2.314790 0.000000 2.779694 3.570031 4.943312 4.363648 3.211744 4.489587 5.245223 2.507499 2.448835 2.439567 2.495926 1.582195 0.000000 5.531781 5.501221 7.497838 6.405304 5.774601 7.401082 7.771419 3.348743 3.552270 2.461131 1.582410 2.442039 2.963412 0.000000 4.549664 4.340942 6.615019 5.862044 5.612526 6.853711 7.455973 4.038246 3.138331 2.451307 2.490904 1.554079 2.548646 1.566982 0.000000 4.257407 4.942704 6.147717 5.144206 3.616105 5.395964 5.798186 1.246550 2.989022 2.407589 1.537645 2.428144 1.570739 2.432317 2.922078 0.000000 5.838411 6.579666 8.490725 8.138580 6.912845 7.938654 9.056161 4.981762 5.688924 1.546956 2.623492 2.605476 3.875367 3.005375 2.959895 3.841438 0.000000 4.635683 6.113517 7.293996 7.150530 5.192734 6.065751 7.376308 3.856072 5.338564 1.549965 2.620742 2.635205 2.943490 3.895150 3.891357 2.956907 2.498804 0.000000 6.579880 7.288613 8.703168 7.668569 6.008923 7.766053 8.228531 2.983908 5.245713 2.682273 1.525485 3.796020 3.874802 2.625505 3.884730 2.574484 3.285253 3.260704 0.000000 2.480224 2.419973 3.880921 3.013934 2.902811 4.145786 4.476629 3.109330 1.250661 3.822430 3.669776 2.599247 1.501419 3.633515 3.008519 2.581497 5.130147 4.431205 5.038425 0.000000 1.432814 1.420403 2.435607 2.430226 2.890282 3.212348 3.834594 4.408454 2.417712 4.888332 5.068832 3.560081 2.629037 5.102412 4.203406 3.966046 6.141049 5.215942 6.454421 1.576386 0.000000 2.410521 2.404793 1.416313 1.409846 2.438038 2.456344 2.443661 4.912555 3.183586 6.183776 6.175855 4.996979 3.794860 6.313257 5.617403 4.846567 7.543715 6.331454 7.419542 2.688104 1.569048 0.000000 2.950324 3.830573 2.410802 2.415837 1.410845 1.398303 1.393403 4.581866 3.995935 6.306768 6.236548 5.440386 4.017530 6.726555 6.290418 4.781583 7.782426 6.130217 7.270820 3.358104 2.643836 1.570473 0.000000 3.119061 3.788531 5.748393 5.785239 5.131482 5.688843 6.924655 4.593676 3.885623 2.278460 3.362549 1.101906 2.249511 3.446686 2.254900 3.419288 2.958703 2.977662 4.790253 3.016672 3.504946 5.021385 5.573830 0.000000 2.336331 3.826998 4.711505 4.536329 2.843396 3.767470 4.903688 2.898881 3.285109 2.763879 3.144081 2.196969 1.103872 3.931263 3.499493 2.188672 4.221150 2.657345 4.351829 2.138995 2.681225 3.677488 3.600238 2.503362 0.000000 6.519927 6.456098 8.559317 7.478320 6.853796 8.466622 8.871749 4.256489 4.591916 2.928614 2.202811 3.223855 3.996592 1.104469 2.233955 3.399692 2.918173 4.383892 2.750212 4.715284 6.150335 7.400958 7.824615 4.114936 4.903145 0.000000 5.811444 5.520747 7.410061 6.016587 5.632312 7.450033 7.492304 3.146988 3.156142 3.412780 2.235372 3.196545 3.277677 1.103438 2.232648 2.576024 4.100680 4.725763 3.039452 3.584765 5.128985 6.159669 6.593884 4.213039 4.318055 1.779683 0.000000 4.377494 3.651404 6.045013 5.154792 5.445695 6.669977 7.051470 4.259256 2.445251 3.429714 3.291529 2.228195 2.756661 2.227652 1.101512 3.314825 4.052204 4.761146 4.686408 2.617007 3.737470 5.086620 5.967387 2.745466 3.771660 2.965837 2.399414 0.000000 5.215514 4.926967 7.362844 6.773111 6.635648 7.715653 8.445419 5.080335 4.119062 2.872051 3.218498 2.194193 3.513930 2.227010 1.102927 3.930156 2.795220 4.333633 4.461291 3.985077 5.000560 6.487290 7.242141 2.519851 4.348856 2.398099 3.000744 1.771101 0.000000 6.272588 6.637654 8.785459 8.279674 7.397285 8.528571 9.483208 5.320022 5.633690 2.230873 2.868963 2.860931 4.238323 2.654284 2.611384 4.178168 1.101442 3.495960 3.555244 5.284703 6.381771 7.830048 8.237543 3.266256 4.807423 2.285184 3.730092 3.666576 2.163558 0.000000 6.705259 7.583367 9.366970 8.955594 7.474199 8.582476 9.688596 5.285747 6.505396 2.187575 2.946424 3.557703 4.621854 3.577353 3.899407 4.288438 1.105341 2.712307 3.068055 5.967223 7.037804 8.366960 8.454025 3.983878 4.884289 3.309290 4.613918 5.000089 3.779244 1.781016 0.000000 5.762323 6.615720 8.517541 8.452371 7.276639 8.000202 9.339268 5.761678 6.194615 2.189394 3.571330 2.911870 4.287649 3.918661 3.490838 4.582521 1.106373 2.735298 4.323461 5.499801 6.269348 7.720167 8.004827 2.841326 4.459461 3.891149 5.013863 4.507512 3.153647 1.783351 1.782559 0.000000 5.722661 7.206323 8.353912 8.147560 6.034836 6.972754 8.248612 4.375711 6.264714 2.191071 3.010828 3.580309 3.937432 4.378549 4.641147 3.623001 2.652105 1.105011 3.132512 5.438454 6.295492 7.364118 7.059428 3.968086 3.691511 4.657447 5.226756 5.596249 4.985318 3.694262 2.393845 2.955467 0.000000 4.271736 5.909415 6.734652 6.545689 4.290131 5.242385 6.483460 3.225139 5.037287 2.237237 2.808131 2.975508 2.662343 4.204455 4.284737 2.588177 3.492276 1.104242 3.402570 4.087322 4.816675 5.718877 5.303962 3.401017 2.136451 4.871792 4.832945 4.991115 4.939068 4.401866 3.698010 3.801433 1.772244 0.000000 4.398209 6.033856 7.180670 7.373438 5.532198 5.995007 7.577063 4.749583 5.777933 2.198016 3.561538 2.882443 3.366059 4.629630 4.282313 3.805311 2.813514 1.105864 4.329048 4.743155 5.234694 6.399455 6.264206 2.796359 2.890323 5.107967 5.514001 5.105945 4.572783 3.834408 3.162159 2.594119 1.781963 1.787300 0.000000 7.038694 7.565673 8.884517 7.595846 6.045826 8.008631 8.167995 2.810559 5.216176 3.610560 2.174023 4.468787 4.292607 2.913619 4.350341 2.802925 4.296201 4.220269 1.104353 5.227531 6.718237 7.532905 7.355755 5.532344 4.859455 3.069535 2.918343 4.966720 5.026127 4.416393 4.127038 5.356477 4.152031 4.170975 5.304718 0.000000 6.668329 7.692007 8.846639 7.963619 5.925185 7.578512 8.171158 3.127096 5.811567 2.944155 2.185859 4.220452 4.141613 3.581916 4.652031 2.885232 3.633042 2.955472 1.104767 5.427733 6.715101 7.586944 7.227788 5.117028 4.345965 3.787241 4.022714 5.475071 5.246149 4.172636 3.248350 4.538965 2.596951 2.949051 4.043211 1.777012 0.000000 7.334760 7.959510 9.573202 8.577622 7.049498 8.734059 9.272608 4.056715 6.001460 3.007615 2.180624 4.240046 4.661381 2.869691 4.134834 3.526671 3.055976 3.715975 1.104939 5.833368 7.249367 8.325880 8.272124 5.159215 5.176566 2.553965 3.425156 5.034210 4.457085 3.163096 2.610540 4.124178 3.404076 4.123239 4.690613 1.790092 1.792971 0.000000 C14H15F7O2 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 0 333.1374223999998 AuxInfo=1/0/N:17,18,19,15,14,12,13,16,20,10,11,21,22,23,1,2,3,4,5,6,7,8,9/E:(1,2)(15,16)(17,18)(19,20,21)/CRV:8.3,9.3,22.1,23.1/rA:38FFFFFFFO1O1CCCCCCC3CCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s12;s11;s12s14;s8s11s13;s10;s10;s11;s9s13;s1s2s20;s3s4s21;s5s6s7s22;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042677 0.1632727 0.1546398 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= 14196 NPrTT= 73681 LenC2= 12335 LenP2D= 39526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.36D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1389.76139583511 -1388.83593488672 0.925460948387 -1389.70551985071 -0.869584963989 -1390.08511864881 -0.379598798100 -1390.22488577312 -0.139767124307 -1390.29721101958 -0.072325246456 -1390.30152909204 -0.004318072460 -1390.30333753367 -0.001808441640 -1390.30339962345 -0.000062089770 -1390.30342693993 -0.000027316483 -1390.30343168538 -0.000004745455 -1390.30343308313 -0.000001397744 -1390.30343390003 -0.000000816901 -1390.30343362854 0.000000271493 -1390.30343514729 -0.000001518757 -1390.30343526720 -0.000000119911 -1390.30343527038 -0.000000003174 -1390.30343527059 -0.000000000216 -1390.30343527074 -0.000000000142 -1390.30343527069 0.000000000046 -1390.30343527 20 1.384174939841e+03 -7.876043075530e+03 2.800989897627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.99D+02 5.40D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.03D+02 1.45D+00. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.24D-01 7.45D-02. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.22D-04 2.52D-03. 79 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.03D-07 3.83D-05. 11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.66D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.288 5.469 140.588 4.454 -1.476 142.319 269.669 6.136 252.833 10.762 -8.159 280.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5656S 2017-07-29T05:09:17.000+02:00 -24.34995 -24.34820 -24.34808 -24.33705 -24.33593 -24.33130 -24.32611 -18.81271 -18.78129 -10.20264 -10.14782 -10.12784 -10.04579 -10.00981 -9.94987 -9.94295 -9.94251 -9.93711 -9.91702 -9.91347 -9.90534 -9.90467 -9.89808 -1.24213 -1.20185 -1.18171 -1.16204 -1.16146 -1.14358 -1.13384 -1.01193 -0.97874 -0.83146 -0.78664 -0.73989 -0.71161 -0.70608 -0.69278 -0.64854 -0.63191 -0.62067 -0.61635 -0.58649 -0.57388 -0.57066 -0.55738 -0.54440 -0.53868 -0.52658 -0.51681 -0.50722 -0.49356 -0.46561 -0.45117 -0.44891 -0.43791 -0.43319 -0.42875 -0.42702 -0.42053 -0.41772 -0.41257 -0.40495 -0.40046 -0.39806 -0.39448 -0.39244 -0.38839 -0.38612 -0.38236 -0.38059 -0.37927 -0.37792 -0.37170 -0.36622 -0.36168 -0.35740 -0.35207 -0.34790 -0.34594 -0.33822 -0.32301 -0.31836 -0.31236 -0.30547 -0.29510 -0.28108 -0.25305 -0.21848 -0.13537 -0.08480 -0.06790 -0.05232 0.00150 0.00908 0.03136 0.04831 0.05264 0.06556 0.07503 0.07712 0.08443 0.09247 0.09729 0.10015 0.10619 0.10774 0.11540 0.11855 0.12542 0.12905 0.13583 0.13967 0.14466 0.14708 0.15814 0.16452 0.17104 0.17585 0.17983 0.18259 0.19381 0.20618 0.21367 0.21775 0.22061 0.22872 0.23015 0.23910 0.25055 0.25762 0.26157 0.26568 0.27288 0.28288 0.29494 0.29761 0.30734 0.32580 0.32828 0.33331 0.34112 0.34692 0.35197 0.35452 0.37643 0.38078 0.39009 0.39457 0.39809 0.40198 0.41458 0.42987 0.43240 0.45029 0.46063 0.46282 0.47201 0.48462 0.49125 0.50526 0.51646 0.52864 0.54715 0.54929 0.56471 0.57962 0.59422 0.61119 0.63127 0.65421 0.69257 0.70642 0.71733 0.72207 0.74022 0.74564 0.75931 0.78016 0.78769 0.81000 0.81668 0.82585 0.84301 0.86181 0.86418 0.87975 0.88431 0.91000 0.91391 0.92718 0.93558 0.94121 0.96173 0.97369 0.98228 0.99176 1.01759 1.02773 1.03701 1.04779 1.05283 1.05985 1.06912 1.07593 1.08807 1.09000 1.10147 1.10895 1.12757 1.12874 1.13782 1.15251 1.15413 1.17773 1.18252 1.20060 1.21494 1.22991 1.24474 1.25528 1.26114 1.28815 1.29910 1.34367 1.34891 1.44151 1.52190 1.69996 1.76633 1.82144 1.83431 1.89174 1.92983 1.99692 2.05004 2.11250 22.18964 22.34049 22.40718 22.44476 22.50004 22.55337 22.60025 22.61646 22.63447 22.64413 22.66360 22.67126 22.68250 22.70367 41.51251 41.55776 52.87806 52.88755 52.93192 52.95506 52.96354 52.98029 53.01275 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 F F F F F F F O O 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 -0.156538 -0.141566 -0.130194 -0.118124 -0.136579 -0.126615 -0.119175 -0.139179 -0.120330 0.339412 0.249999 -0.269657 -0.291935 -0.539187 -0.505326 0.035628 -0.783148 -0.776853 -0.803827 0.079160 0.178132 0.216011 0.379265 0.283970 0.320214 0.248292 0.265943 0.257612 0.241815 0.238627 0.222388 0.223267 0.224640 0.238381 0.226757 0.245091 0.228678 0.214951 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 F F F F F F F O O C C C C C C C C C C C C C C -0.156538 -0.141566 -0.130194 -0.118124 -0.136579 -0.126615 -0.119175 -0.139179 -0.120330 0.339412 0.249999 0.014313 0.028279 -0.024951 -0.005899 0.035628 -0.098866 -0.087075 -0.115106 0.079160 0.178132 0.216011 0.379265 0.00000 2.09987143e+00 -3.90506565e-01 1.11764103e+00 1.81287507e+02 5.46943263e+00 1.40587732e+02 4.45389071e+00 -1.47563164e+00 1.42319470e+02 -11.5667 -5.0811 -0.0009 -0.0008 -0.0008 10.9332 13.2200 27.4528 33.1927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6737 27.3107 32.3706 52.9750 61.3281 105.4956 118.3378 135.6969 142.1184 158.5537 162.0299 181.3286 197.9267 206.0956 207.6905 229.2146 234.8572 248.9489 257.8412 262.8266 279.7066 285.6625 298.6299 310.6342 331.7602 348.5837 385.9852 393.0328 414.4912 434.8013 458.7117 468.6157 510.5596 516.0043 535.8821 548.3704 562.4242 583.7883 610.6035 637.8140 661.4036 678.3312 722.5390 738.3719 807.7304 829.5358 854.6199 870.1830 896.7294 901.2820 937.3889 947.4153 953.3462 959.9327 990.7182 1000.8319 1008.4449 1015.0447 1021.4064 1030.5220 1052.0196 1056.0256 1081.7758 1083.6609 1103.0787 1123.0706 1132.4732 1142.8871 1151.6587 1168.5043 1190.9153 1202.8804 1207.6627 1218.2161 1237.4732 1265.5516 1279.4515 1300.3947 1313.4042 1323.8112 1385.9668 1392.4742 1407.3985 1459.1870 1465.2797 1467.9291 1474.8476 1480.2024 1489.9530 1493.6671 1503.8662 1618.6454 1677.4436 2981.4178 2984.7938 2986.7328 3012.3055 3032.6988 3044.1632 3066.0908 3070.2454 3072.1709 3074.4739 3076.7131 3079.3201 3083.5566 3092.8063 3103.2094 8.2861 10.0459 7.4294 6.1387 7.8153 9.5683 8.3333 1.9059 3.8174 2.6098 2.2738 1.6371 1.4719 5.2563 3.4276 2.5905 4.1011 3.8037 5.3676 11.1186 6.3339 2.6810 7.6323 16.4297 9.6911 3.1965 2.9623 6.2397 3.2327 10.2600 12.6450 3.8325 8.5414 8.4288 4.0427 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