Gaussian 09 GINC-KIMIK2102 CBGUSER 000010138 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1675999999998 0 1 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4125.inp" -scrdir="/scratch/" chk=000010138.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010138 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 12 14 7 28 18 32 19 33 20 22 34 8 9 12 10 13 11 23 24 11 15 16 25 26 14 17 18 19 27 20 29 21 30 22 20 22 31 1.4359 1.376 1.4268 0.9725 1.3648 0.9729 1.378 0.9727 1.2271 1.3618 0.9727 1.5082 1.5355 1.5228 1.3447 1.4674 1.4981 1.0955 1.0966 1.4516 1.4428 1.3364 1.0959 1.0976 1.4087 1.4003 1.3992 1.3447 1.0821 1.4908 1.0832 1.3978 1.0851 1.3919 1.4989 1.3915 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 18 19 22 2 2 2 8 8 9 7 7 10 7 7 7 11 11 23 8 8 11 9 9 10 1 1 1 7 7 25 8 8 14 1 1 13 10 10 19 11 11 20 13 13 21 3 3 14 4 4 15 5 5 16 17 17 22 6 6 18 1 2 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 28 32 33 34 8 9 12 9 12 12 10 13 13 11 23 24 23 24 24 11 15 15 10 16 16 7 25 26 25 26 26 14 17 17 13 18 18 19 27 27 20 29 29 21 30 30 14 22 22 15 20 20 16 19 19 22 31 31 18 21 21 116.0661 107.7566 108.3526 107.6151 109.0344 110.4205 108.2419 110.7661 105.0974 108.124 114.0403 111.3672 114.4025 134.0329 103.1598 112.6434 111.5355 111.1916 109.2911 108.9043 109.4097 130.5422 119.9501 109.8541 128.2789 121.8637 112.2506 106.327 108.1319 110.1513 112.2079 107.4883 118.0687 123.5098 118.3318 124.2977 115.0139 120.6477 120.0314 120.4616 119.5037 118.917 122.5405 118.5258 120.8077 121.5445 117.6222 120.3004 119.5513 120.148 122.892 116.745 120.3597 120.5144 121.4212 118.05 120.2662 119.04 120.6893 120.739 119.494 119.7618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 28 28 28 32 32 33 33 34 34 2 2 9 9 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 9 9 9 7 7 13 13 7 7 10 10 7 7 23 23 24 24 8 8 15 15 8 8 11 11 9 9 10 10 8 8 17 17 8 8 14 14 1 1 13 13 10 10 27 27 11 11 29 29 13 13 30 30 3 3 14 14 4 4 15 15 17 17 31 31 1 1 1 1 1 2 2 2 3 3 4 4 6 6 7 7 7 7 7 7 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 12 14 14 7 7 7 18 18 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 7 25 26 13 18 8 9 12 14 22 15 20 18 21 10 13 10 13 10 13 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 11 15 11 15 14 17 14 17 10 16 10 16 10 16 9 16 9 16 19 27 19 27 20 29 20 29 1 18 1 18 21 30 21 30 3 22 3 22 4 20 4 20 5 19 5 19 22 31 22 31 6 21 6 21 5 16 5 16 6 18 6 18 -42.5492 -163.0602 81.7622 12.9083 -169.4061 -178.5161 66.943 -58.7692 0.1964 179.9854 179.5861 0.2386 -179.7957 -0.6291 -109.9377 74.4385 6.5752 -169.0486 128.7341 -46.8897 108.172 -11.8131 -134.6339 -9.8246 -129.8097 107.3695 -128.0625 111.9524 -10.8684 -62.1154 56.1577 175.8649 58.9986 177.2717 -63.0211 175.4919 -66.235 53.4722 -0.1281 -176.4435 174.3254 -1.9901 19.6404 -156.8531 -154.6873 28.8193 10.2602 -170.3922 131.2378 -49.4146 -108.5063 70.8413 -6.7078 173.8952 170.0612 -9.3358 -175.2354 5.4322 8.7759 -170.5565 -177.0378 1.4525 2.2396 -179.2701 -0.8958 -178.4579 175.7828 -1.7793 178.6606 0.5461 2.1758 -175.9387 2.2219 -177.5658 179.9996 0.2119 179.2572 -1.418 -1.404 177.9208 -176.3619 5.004 5.0865 -173.5475 -1.0095 179.7535 177.1769 -2.0601 0.3739 -178.7905 -179.8368 0.9989 -4.7154 173.9056 175.9195 -5.4595 -179.7829 -0.6081 -0.5587 178.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10649 LenP2D= 34921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.67D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00215 0.00654 0.01130 0.01243 0.01343 0.01551 0.01759 0.01810 0.01882 0.01934 0.02046 0.02061 0.02103 0.02122 0.02130 0.02150 0.02164 0.02173 0.02197 0.02198 0.02211 0.02414 0.03155 0.03679 0.04276 0.04733 0.05299 0.05554 0.05705 0.06555 0.08384 0.08699 0.09398 0.10713 0.11496 0.15016 0.15373 0.15779 0.15957 0.16066 0.16456 0.16809 0.17239 0.18536 0.19506 0.20633 0.22549 0.22802 0.23809 0.24127 0.24631 0.24669 0.24950 0.24995 0.25140 0.25564 0.26665 0.27800 0.28542 0.29311 0.29927 0.31742 0.32167 0.32865 0.33925 0.34087 0.34328 0.34354 0.34589 0.35207 0.35312 0.35687 0.35775 0.36280 0.37798 0.38618 0.39061 0.40003 0.42128 0.44323 0.45698 0.46731 0.46984 0.48031 0.49640 0.52293 0.52514 0.52774 0.52976 0.53179 0.54406 0.55988 0.57824 0.58344 0.84134 RFO step: Lambda=-3.61406173D-08. 1 2 0.00039443 0.00000019 0.00000018 0.00000015 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 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 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 2.81361 2.67306 2.80724 1.87681 2.63061 1.88020 2.60756 1.90942 2.44099 2.63275 1.87093 2.90609 2.91515 2.89727 2.65459 2.73986 2.87063 2.08338 2.09280 2.77752 2.72847 2.60481 2.08047 2.09271 2.70982 2.69998 2.66966 2.60925 2.06148 2.74630 2.06790 2.64878 2.06108 2.67897 2.82719 2.68595 2.07276 2.02591 1.90153 1.88879 1.83824 1.93467 1.93493 1.84966 1.90357 1.83895 1.91766 2.01753 1.92097 2.03551 2.32668 1.81846 1.91062 1.95011 1.97095 1.93295 1.88158 1.90316 2.29281 2.08694 1.91937 2.22824 2.13488 1.90636 1.82666 1.89538 1.95312 1.94461 1.93308 2.05265 2.19955 2.03089 2.16532 1.96980 2.14805 2.06308 2.14083 2.07925 2.08428 2.14050 2.05836 2.11766 2.09078 2.07377 2.11384 2.09665 2.07266 2.14585 1.99047 2.14686 2.19186 2.04149 2.04973 2.11252 2.08942 2.08123 2.04205 2.15658 2.08455 -0.79704 -2.89101 1.32693 0.28807 -2.86010 -1.10228 -3.08904 1.01144 0.01750 -3.11429 -3.13730 0.00632 3.12148 -0.01746 -1.80796 1.33950 0.18553 -2.95019 2.36983 -0.76589 1.85208 -0.26041 -2.34340 -0.19992 -2.31241 1.88777 -2.32055 1.85015 -0.23285 -1.10739 0.90692 3.08186 1.01683 3.03115 -1.07710 3.09462 -1.17425 1.00069 -0.08917 3.07823 3.04521 -0.07058 0.25067 -2.87606 -2.88334 0.27311 0.15734 -3.02395 2.22908 -0.95221 -1.94194 1.15996 -0.04611 3.13266 3.07321 -0.03120 -3.13758 0.01139 0.03207 -3.10215 -3.09298 0.03946 0.00447 3.13690 0.00665 -3.12771 3.13483 0.00047 3.11946 0.02597 -0.00744 -3.10093 0.01932 -3.13195 -3.12878 0.00314 3.13548 -0.00832 -0.01322 3.12617 -3.13894 0.01911 0.01138 -3.11376 0.01086 -3.12336 3.10481 -0.02942 -0.00699 3.13206 -3.13901 0.00004 -0.00461 3.12197 3.13901 -0.01760 3.13193 -0.00695 -0.01700 3.12731 0.00000 0.00006 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00002 -0.00001 -0.00011 -0.00002 0.00003 0.00008 0.00009 0.00014 0.00009 0.00019 0.00002 0.00012 -0.00004 -0.00014 -0.00005 -0.00014 -0.00007 -0.00016 0.00001 0.00009 -0.00004 0.00005 -0.00012 -0.00003 -0.00007 0.00003 0.00007 0.00014 -0.00004 0.00003 0.00003 0.00000 -0.00006 -0.00009 -0.00003 -0.00002 0.00007 0.00008 -0.00004 0.00004 -0.00001 0.00007 0.00016 0.00007 0.00007 -0.00002 -0.00012 0.00004 -0.00018 -0.00003 -0.00003 -0.00006 -0.00003 -0.00006 0.00007 0.00006 -0.00001 -0.00002 0.00001 -0.00014 0.00009 -0.00006 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00012 0.00015 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00004 0.00004 -0.00009 -0.00007 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00008 -0.00001 -0.00001 0.00009 0.00008 0.00013 -0.00002 0.00004 0.00001 -0.00007 0.00004 -0.00002 0.00008 -0.00005 0.00003 -0.00006 0.00003 -0.00001 0.00007 -0.00006 0.00013 -0.00010 -0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00006 -0.00002 0.00026 -0.00004 -0.00014 -0.00017 0.00008 0.00000 0.00005 -0.00002 -0.00003 0.00008 -0.00014 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00005 -0.00002 0.00006 -0.00001 -0.00007 0.00008 0.00000 -0.00001 0.00001 0.00107 0.00115 0.00124 -0.00112 -0.00095 -0.00088 -0.00083 -0.00075 0.00020 0.00023 -0.00001 0.00004 -0.00010 -0.00009 0.00011 -0.00008 0.00002 -0.00017 0.00000 -0.00019 -0.00018 -0.00037 -0.00034 -0.00016 -0.00034 -0.00031 -0.00021 -0.00040 -0.00037 -0.00048 -0.00046 -0.00053 -0.00039 -0.00038 -0.00044 -0.00039 -0.00037 -0.00044 0.00013 0.00026 0.00037 0.00049 0.00025 0.00042 0.00000 0.00017 0.00024 0.00015 0.00039 0.00030 0.00037 0.00028 -0.00024 -0.00016 -0.00035 -0.00027 0.00005 0.00007 0.00019 0.00020 0.00024 0.00023 0.00014 0.00013 0.00043 0.00024 0.00027 0.00008 -0.00019 -0.00017 -0.00002 0.00000 -0.00020 -0.00023 -0.00003 -0.00006 0.00006 0.00000 0.00005 -0.00001 -0.00025 0.00005 -0.00024 0.00006 -0.00006 -0.00007 -0.00008 -0.00010 -0.00004 -0.00005 -0.00001 -0.00002 0.00010 -0.00018 0.00015 -0.00012 0.00007 0.00008 0.00009 0.00010 2.81357 2.67319 2.80739 1.87680 2.63057 1.88019 2.60753 1.90941 2.44100 2.63274 1.87092 2.90603 2.91511 2.89731 2.65450 2.73978 2.87068 2.08337 2.09281 2.77749 2.72848 2.60479 2.08047 2.09271 2.70977 2.69997 2.66963 2.60924 2.06149 2.74633 2.06788 2.64880 2.06109 2.67899 2.82711 2.68594 2.07275 2.02600 1.90161 1.88892 1.83822 1.93471 1.93494 1.84959 1.90361 1.83894 1.91774 2.01748 1.92100 2.03545 2.32671 1.81844 1.91070 1.95005 1.97109 1.93284 1.88154 1.90317 2.29277 2.08697 1.91933 2.22830 2.13486 1.90662 1.82662 1.89524 1.95295 1.94468 1.93308 2.05270 2.19953 2.03086 2.16540 1.96966 2.14811 2.06308 2.14082 2.07926 2.08425 2.14055 2.05835 2.11767 2.09082 2.07372 2.11385 2.09668 2.07262 2.14589 1.99048 2.14682 2.19181 2.04147 2.04980 2.11251 2.08935 2.08131 2.04206 2.15656 2.08456 -0.79597 -2.88986 1.32817 0.28695 -2.86105 -1.10317 -3.08987 1.01069 0.01770 -3.11406 -3.13731 0.00636 3.12138 -0.01755 -1.80785 1.33942 0.18556 -2.95036 2.36983 -0.76608 1.85190 -0.26078 -2.34375 -0.20008 -2.31276 1.88746 -2.32076 1.84975 -0.23322 -1.10787 0.90646 3.08133 1.01644 3.03077 -1.07755 3.09423 -1.17462 1.00025 -0.08904 3.07848 3.04557 -0.07009 0.25092 -2.87564 -2.88334 0.27328 0.15758 -3.02379 2.22947 -0.95190 -1.94157 1.16024 -0.04635 3.13250 3.07286 -0.03147 -3.13752 0.01145 0.03226 -3.10195 -3.09274 0.03969 0.00461 3.13704 0.00707 -3.12747 3.13510 0.00055 3.11926 0.02580 -0.00746 -3.10092 0.01912 -3.13218 -3.12881 0.00308 3.13555 -0.00832 -0.01317 3.12616 -3.13919 0.01916 0.01113 -3.11370 0.01081 -3.12344 3.10473 -0.02951 -0.00703 3.13201 -3.13902 0.00002 -0.00451 3.12179 3.13916 -0.01772 3.13200 -0.00687 -0.01691 3.12741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.002004 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.224749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 12 14 7 28 18 32 19 33 20 22 34 8 9 12 10 13 11 23 24 11 15 16 25 26 14 17 18 19 27 20 29 21 30 22 20 22 31 1.4889 1.4145 1.4855 0.9932 1.3921 0.995 1.3799 1.0104 1.2917 1.3932 0.9901 1.5378 1.5426 1.5332 1.4047 1.4499 1.5191 1.1025 1.1075 1.4698 1.4438 1.3784 1.1009 1.1074 1.434 1.4288 1.4127 1.3808 1.0909 1.4533 1.0943 1.4017 1.0907 1.4177 1.4961 1.4213 1.0969 -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 12 7 18 19 22 2 2 2 8 8 9 7 7 10 7 7 7 11 11 23 8 8 11 9 9 10 1 1 1 7 7 25 8 8 14 1 1 13 10 10 19 11 11 20 13 13 21 3 3 14 4 4 15 5 5 16 17 17 22 6 6 18 1 2 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 28 32 33 34 8 9 12 9 12 12 10 13 13 11 23 24 23 24 24 11 15 15 10 16 16 7 25 26 25 26 26 14 17 17 13 18 18 19 27 27 20 29 29 21 30 30 14 22 22 15 20 20 16 19 19 22 31 31 18 21 21 116.0759 108.9497 108.2198 105.3233 110.8483 110.8631 105.9778 109.0666 105.3643 109.8738 115.5961 110.0637 116.6262 133.309 104.1899 109.4707 111.733 112.9273 110.7496 107.8063 109.043 131.3684 119.573 109.9719 127.6687 122.3197 109.2262 104.6598 108.5971 111.9053 111.4177 110.7574 117.6084 126.0252 116.3613 124.0635 112.8612 123.0742 118.2059 122.6603 119.1325 119.4207 122.6419 117.9354 121.3332 119.7927 118.818 121.1141 120.1291 118.7544 122.9482 114.0456 123.0061 125.5842 116.9686 117.4409 121.0383 119.7148 119.2456 117.001 123.5627 119.4361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 28 28 28 32 32 33 33 34 34 2 2 9 9 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 9 9 9 7 7 13 13 7 7 10 10 7 7 23 23 24 24 8 8 15 15 8 8 11 11 9 9 10 10 8 8 17 17 8 8 14 14 1 1 13 13 10 10 27 27 11 11 29 29 13 13 30 30 3 3 14 14 4 4 15 15 17 17 31 1 1 1 1 1 2 2 2 3 3 4 4 6 6 7 7 7 7 7 7 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 12 14 14 7 7 7 18 18 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 7 25 26 13 18 8 9 12 14 22 15 20 18 21 10 13 10 13 10 13 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 11 15 11 15 14 17 14 17 10 16 10 16 10 16 9 16 9 16 19 27 19 27 20 29 20 29 1 18 1 18 21 30 21 30 3 22 3 22 4 20 4 20 5 19 5 19 22 31 22 31 6 21 6 21 5 16 5 16 6 18 6 -45.6669 -165.6429 76.0275 16.5051 -163.8718 -63.1562 -176.9888 57.9515 1.0025 -178.4356 -179.7539 0.3622 178.8474 -1.0004 -103.5884 76.7479 10.6303 -169.0334 135.7814 -43.8823 106.1166 -14.9203 -134.2672 -11.4547 -132.4916 108.1615 -132.9575 106.0056 -13.3413 -63.449 51.9627 176.5774 58.2602 173.6719 -61.7135 177.3089 -67.2795 57.3352 -5.1093 176.3695 174.4774 -4.0437 14.3625 -164.7861 -165.2033 15.6481 9.0148 -173.2595 127.7169 -54.5574 -111.2649 66.4608 -2.6419 179.4883 176.082 -1.7878 -179.7699 0.6525 1.8374 -177.7402 -177.2146 2.2609 0.2558 179.7314 0.3809 -179.2046 179.6124 0.0269 178.7318 1.4879 -0.4262 -177.6701 1.1068 -179.4475 -179.2658 0.1799 179.6499 -0.4766 -0.7572 179.1164 -179.8481 1.0947 0.6518 -178.4054 0.6224 -178.9555 177.8925 -1.6854 -0.4006 179.4538 -179.8519 0.0025 -0.264 178.8757 179.8521 -1.0082 179.4462 -0.3981 -0.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 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0.97063 0.85226 1.08449 1.32370 0.99215 0.20715 0.44084 0.36537 1.13225 0.85947 0.94976 0.88238 1.12978 1.05808 1.29171 0.35163 0.23303 0.49373 1.17433 0.81376 0.73824 0.52892 0.89926 0.90830 0.75789 0.02051 0.17354 -0.02146 1.17432 0.81356 0.75370 0.41627 0.94513 0.89673 0.76813 -0.14398 -0.07635 0.20851 1.17418 0.81407 0.72079 0.67568 0.86699 0.90916 0.94245 0.11485 0.15796 0.26286 1.17427 0.81367 0.75119 0.46175 0.93416 0.92126 0.79582 -0.05597 -0.18551 0.20441 1.17439 0.81366 0.76384 0.34779 0.96190 0.89097 0.74703 -0.14792 -0.15071 0.19931 1.17434 0.81404 0.74721 0.62308 0.74000 0.92649 0.95349 0.08310 0.18318 0.17050 1.17419 0.81382 0.74543 0.40100 0.89880 0.92330 0.84329 -0.16466 -0.13867 0.15750 1.17424 0.81379 0.76012 0.31513 0.96522 0.76775 0.86634 0.03533 0.02520 0.19527 1.17421 0.81397 0.74327 0.52419 0.93477 0.92809 0.81338 0.13805 0.15915 0.24265 1.17429 0.81394 0.74232 0.60981 0.95113 0.90754 0.79464 0.09893 0.23920 0.24453 1.17430 0.81398 0.74820 0.55441 0.93764 0.90842 0.79451 0.14724 0.10909 0.21390 1.17421 0.81388 0.76289 0.29566 0.84057 0.90197 0.87321 0.12977 0.05257 0.18482 1.17440 0.81384 0.77226 0.33072 0.95569 0.78884 0.80712 -0.01080 0.02624 0.20155 1.17449 0.81382 0.78672 0.34554 0.86844 0.93100 0.72353 0.07272 0.09963 0.17846 1.17425 0.81406 0.74017 0.55118 0.91634 0.91891 0.83071 0.08952 0.17380 0.26159 1.17430 0.81388 0.77402 0.27918 0.81632 0.92498 0.84771 -0.00603 -0.04179 0.16997 0.51150 0.23722 0.51377 0.24826 0.51893 0.24283 0.51542 0.24948 0.51642 0.22075 0.49854 0.15843 0.51614 0.20870 0.51939 0.23381 0.51724 0.25308 0.48411 0.13739 0.48040 0.14345 0.49245 0.14507 1.7215 -2.7002 -1.0572 3.3723 -161.2551 -96.5730 -128.8371 10.7082 3.1535 6.1920 -32.3667 32.3153 0.0513 10.7082 3.1535 6.1920 27.6821 -26.9363 -8.0688 53.2203 24.3135 10.3293 -0.9024 -2.9018 17.6233 17.9537 -8296.2199 -1786.5038 -325.7259 14.0521 129.7982 186.4250 -9.8483 -9.0867 -3.1173 -1133.3132 -1189.5375 -385.4295 58.1612 25.8615 -12.5331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911504 0.000000 2.684033 5.205147 0.000000 7.853384 6.838043 9.445239 0.000000 8.275386 6.735191 10.412807 2.646372 0.000000 4.750117 6.685124 2.749181 9.161353 10.762773 0.000000 2.463904 1.485527 5.004092 6.110958 6.055471 6.461951 0.000000 2.900386 2.489762 4.906907 5.004838 5.550762 5.714618 1.537836 0.000000 3.880088 2.418286 6.486218 5.701836 5.032323 7.910100 1.542633 2.449851 0.000000 4.258573 3.320398 6.265402 3.717940 4.165522 6.815246 2.412567 1.404748 2.448086 0.000000 4.733782 3.282807 7.106925 4.197573 3.657012 8.041943 2.415821 2.341146 1.519074 1.469802 0.000000 1.488898 2.458741 4.139997 7.266850 7.276648 6.075961 1.533169 2.513680 2.602670 3.606037 3.674103 0.000000 2.515834 3.187826 3.771366 5.732729 6.746878 4.269785 2.542752 1.449870 3.797249 2.620977 3.774790 2.898729 0.000000 1.414524 3.309127 2.442551 7.131118 7.983052 3.687992 2.824944 2.466862 4.294846 3.826891 4.715838 2.463576 1.433976 0.000000 5.440444 4.636847 7.100822 2.425481 3.655666 7.133553 3.836290 2.595944 3.806484 1.443845 2.517880 4.952165 3.354467 4.736039 0.000000 6.101555 4.497505 8.468053 3.734108 2.442389 9.286381 3.764764 3.649156 2.601297 2.495333 1.378409 4.979863 5.041798 6.065584 2.921001 0.000000 3.767730 4.397506 4.232984 5.507839 7.046753 3.751208 3.894578 2.565189 5.014982 3.269896 4.661926 4.315072 1.428767 2.432517 3.407427 5.758472 0.000000 2.355709 4.533409 1.392057 8.119082 9.228568 2.396686 4.222952 3.790761 5.705545 5.090593 6.090759 3.698761 2.502627 1.412722 5.806597 7.422108 2.840985 0.000000 6.646365 5.539882 8.448691 1.379863 2.378993 8.496654 4.774580 3.782486 4.323053 2.423980 2.822795 5.964826 4.707165 6.060349 1.380753 2.520759 4.770984 7.173205 0.000000 6.996015 5.538384 9.127855 2.413426 1.291715 9.547029 4.807432 4.259403 3.900361 2.878209 2.445418 6.040916 5.473944 6.695507 2.528889 1.453281 5.852820 7.952696 1.496087 0.000000 4.205274 5.364086 3.726423 6.709648 8.408883 2.480065 4.986769 3.831175 6.250923 4.660644 6.029155 5.113660 2.467568 2.795775 4.754912 7.153204 1.401675 2.451630 6.095430 7.234151 0.000000 3.670863 5.437023 2.434895 7.932854 9.416672 1.393192 5.134993 4.324162 6.556217 5.428905 6.650037 4.882150 2.877546 2.435650 5.811842 7.896010 2.457516 1.417652 7.186118 8.186491 1.421346 0.000000 4.450598 2.372569 7.075155 6.302485 5.342420 8.605322 2.174616 3.276092 1.102478 3.265092 2.197244 3.225295 4.578515 4.991321 4.562428 2.953929 5.791401 6.376158 4.945026 4.330402 7.006226 7.272126 0.000000 4.102719 3.275077 6.728607 6.187050 5.348592 8.326085 2.207118 3.127073 1.107461 3.137404 2.173958 2.653425 4.364285 4.693927 4.412539 2.990599 5.621675 6.069941 4.841086 4.309563 6.801674 7.007219 1.785683 0.000000 2.063629 2.673606 4.583253 8.156257 7.902581 6.812957 2.195930 3.486557 2.948747 4.492308 4.289996 1.100937 3.922141 3.328575 5.894695 5.509874 5.340445 4.418754 6.816456 6.714844 6.075408 5.709307 3.258825 2.860092 0.000000 2.120104 3.434241 4.452717 7.113981 7.140179 6.273778 2.194758 2.791891 2.868977 3.678563 3.749162 1.107413 3.173432 2.853492 4.906643 4.955120 4.488705 4.001242 5.859198 5.943328 5.286419 5.101386 3.701401 2.570236 1.817311 0.000000 5.600338 5.159348 6.866248 2.670232 4.514695 6.505246 4.412818 2.964082 4.676611 2.230409 3.525628 5.383800 3.239356 4.653388 1.090887 4.011508 2.841425 5.509608 2.136139 3.508315 4.060451 5.263681 5.465699 5.278442 6.402523 5.328655 0.000000 2.520119 0.993167 4.455737 7.280172 7.471969 5.903922 2.037496 2.697725 3.293771 3.776629 4.051932 2.620782 2.914040 2.789447 4.991629 5.320386 4.034998 3.831634 6.045214 6.243730 4.799213 4.731533 3.358601 4.084916 2.891922 3.658118 5.322668 0.000000 6.699991 4.952156 9.196675 4.599698 2.718888 10.212003 4.318297 4.514112 2.910840 3.502573 2.173628 5.443935 5.947245 6.849521 4.014633 1.094284 6.769736 8.239673 3.509258 2.190781 8.155757 8.820418 2.973687 3.094862 5.789227 5.422057 5.104781 5.865181 0.000000 4.683113 4.820167 5.322923 4.603516 6.378143 4.627418 4.314755 2.832581 5.184580 3.054547 4.516422 5.003616 2.186205 3.431566 2.755031 5.418888 1.090676 3.930893 4.033960 5.266140 2.151300 3.435016 5.946078 5.853366 6.042542 5.132634 1.982341 4.603095 6.484015 0.000000 5.301410 6.324434 4.609412 6.860989 8.820107 2.735113 5.980563 4.725902 7.173478 5.366492 6.796467 6.189765 3.456707 3.892567 5.195574 7.818466 2.166091 3.441885 6.453741 7.720680 1.096857 2.178679 7.927285 7.751414 7.163800 6.327107 4.332865 5.765041 8.861636 2.471267 0.000000 2.133090 4.781759 0.994959 9.551109 10.268653 3.730201 4.581399 4.777255 6.012257 6.161138 6.815767 3.527225 3.878917 2.447558 7.157638 8.184933 4.641007 1.947787 8.457816 8.982536 4.399193 3.247182 6.543095 6.171088 3.796659 3.888293 7.072863 4.108189 8.821195 5.717289 5.371249 0.000000 8.554502 7.354887 10.295565 1.010419 2.008233 10.129905 6.645213 5.695604 6.021307 4.333121 4.505969 7.837401 6.562901 7.938080 3.209375 3.737802 6.448044 8.993573 1.913601 2.290249 7.683617 8.879003 6.527282 6.447212 8.657320 7.668970 3.626734 7.891955 4.414506 5.572780 7.863179 10.342573 0.000000 5.584958 7.325597 3.733741 9.138234 10.938521 0.990051 7.092681 6.183393 8.493326 7.155004 8.469726 6.842705 4.738943 4.407798 7.283494 9.648656 3.936570 3.239839 8.610704 9.768406 2.544634 1.975597 9.210393 8.952105 7.642398 7.007152 6.534933 6.566018 10.623723 4.638665 2.376492 4.708340 10.131179 0.000000 0.5754278 0.1671935 0.1341066 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10589 LenP2D= 34637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.50D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1066.52978924207 -1066.64634837697 -0.116559134898 -1066.72830143556 -0.081953058587 -1064.02396571549 2.704335720067 -1066.63405104188 -2.610085326387 -1066.87001329089 -0.235962249011 -1066.87471578385 -0.004702492963 -1066.87960736961 -0.004891585753 -1066.88051609360 -0.000908723997 -1066.88056372052 -0.000047626916 -1066.88058662298 -0.000022902464 -1066.88058320979 0.000003413195 -1066.88058733584 -0.000004126052 -1066.88058747390 -0.000000138065 -1066.88058762018 -0.000000146271 -1066.88058764427 -0.000000024093 -1066.88058764479 -0.000000000524 -1066.88058764487 -0.000000000083 -1066.88058764490 -0.000000000020 -1066.88058764 19 1.063617388599e+03 -6.036443697927e+03 2.135545058132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.77306133e-01 -1.06234036e+00 -4.15934855e-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 8 8 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 0.018295236 -0.010953105 -0.002333942 0.015534516 0.014031287 0.027268874 0.023835786 0.001787494 -0.002891949 0.018311029 0.004813881 -0.000806684 -0.075492086 0.022878728 0.000767926 0.028487200 -0.009163970 -0.006879192 -0.012019919 -0.006449128 -0.014786045 0.057950155 -0.003490199 0.004260254 -0.003528162 0.000106490 -0.009448170 -0.033153788 0.020603728 -0.007140592 0.015653926 -0.003720285 0.003109545 -0.008639817 -0.015695766 -0.007344980 -0.029673528 -0.009242638 0.003551882 0.000389375 0.016118570 0.008369191 0.028942899 0.000084798 0.002287519 -0.024506404 0.022157334 -0.002956397 0.003254830 0.018158685 0.000373052 -0.000183065 -0.005980495 -0.001863944 -0.023462631 -0.007940144 -0.000406201 0.060038541 -0.032180640 -0.000042109 -0.022471538 0.003176838 0.004707109 -0.006673280 0.007295126 0.002742225 0.001343879 -0.004845843 0.002530245 -0.002075447 -0.005324032 -0.006190876 0.003323060 -0.006362121 0.000104487 -0.005441462 0.003352002 -0.005760877 0.005030758 0.006054931 0.000087041 0.003165021 -0.016827252 0.004710323 -0.008087950 -0.003078976 0.000361131 -0.006123314 -0.000250315 0.001142955 0.002292501 0.006387811 0.002049092 -0.002455491 -0.018432546 -0.004416109 -0.024973304 -0.001877845 0.001080498 0.003112474 0.014807598 0.003764719 0.075492086 0.016388127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.91518704613 -1066.91521399313 -0.000026947003 -1066.91521311073 0.000000882404 -1066.91521435001 -0.000001239279 -1066.91521432138 0.000000028627 -1066.91521438959 -0.000000068212 -1066.91521440165 -0.000000012062 -1066.91521440198 -0.000000000329 -1066.91521440202 -0.000000000038 -1066.91521440202 -0.000000000003 -1066.91521440 10 1.062073604703e+03 -5.983443659725e+03 2.109825395093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833812 -18.820026 -18.807055 -18.793904 -18.782290 -18.753911 -9.999466 -9.995725 -9.994479 -9.991024 -9.986190 -9.984411 -9.976157 -9.950742 -9.949847 -9.943251 -9.941775 -9.936122 -9.935402 -9.927087 -9.918499 -9.915616 -1.015775 -1.001895 -0.985983 -0.981387 -0.949376 -0.930644 -0.822707 -0.804983 -0.755990 -0.731562 -0.717635 -0.697900 -0.682405 -0.658817 -0.620417 -0.600766 -0.582408 -0.563686 -0.543424 -0.537398 -0.525306 -0.520277 -0.490222 -0.485310 -0.468995 -0.458752 -0.452590 -0.437280 -0.429872 -0.424917 -0.407667 -0.403558 -0.399567 -0.390458 -0.389249 -0.381011 -0.375985 -0.366567 -0.349663 -0.346603 -0.341556 -0.335063 -0.330468 -0.320987 -0.319075 -0.314036 -0.312939 -0.302484 -0.299875 -0.295105 -0.246286 -0.244820 -0.224258 -0.216341 -0.208799 -0.192215 -0.132196 -0.054167 -0.047712 -0.038877 -0.013334 -0.000401 0.015552 0.040790 0.050534 0.063354 0.072883 0.075130 0.082850 0.088167 0.096350 0.105174 0.109048 0.114996 0.118586 0.129547 0.137068 0.141505 0.146874 0.160392 0.169179 0.170544 0.174141 0.185945 0.189007 0.204794 0.211162 0.213423 0.221452 0.230546 0.241639 0.251949 0.255356 0.259954 0.268718 0.275526 0.282932 0.289780 0.293666 0.298032 0.312234 0.318378 0.321311 0.323171 0.327595 0.335340 0.346976 0.349433 0.354841 0.360060 0.364780 0.367864 0.371378 0.383414 0.390979 0.393512 0.396510 0.399978 0.410420 0.416356 0.421948 0.425069 0.441633 0.445530 0.456056 0.468555 0.469854 0.483246 0.497458 0.501119 0.507062 0.520592 0.526653 0.547673 0.550552 0.551562 0.562926 0.578117 0.593076 0.611360 0.624324 0.631082 0.643123 0.643965 0.656326 0.667197 0.679612 0.693490 0.704861 0.723758 0.733704 0.742687 0.759056 0.764600 0.796647 0.798803 0.817971 0.821268 0.834528 0.836692 0.847220 0.871371 0.876097 0.881325 0.906239 0.912143 0.941494 0.958495 0.960751 0.969901 0.984583 1.001696 1.012858 1.022352 1.032924 1.043943 1.062173 1.078689 1.080163 1.101401 1.113275 1.119719 1.127602 1.135991 1.155054 1.174736 1.198481 1.234250 1.264073 1.288662 1.346598 1.357420 1.444709 1.482118 1.673525 1.688336 1.722195 1.729706 1.743987 1.821202 22.232104 22.412096 22.487105 22.520330 22.544061 22.550024 22.565048 22.592196 22.610414 22.666127 22.677547 22.684779 22.712852 22.740709 22.772540 22.805926 41.489054 41.507849 41.517854 41.524595 41.549662 41.554635 29.116641 29.116556 29.116702 29.116489 29.117533 29.117965 15.955758 15.953682 15.958368 15.953910 15.957251 15.955041 15.954569 15.952537 15.952786 15.953603 15.952744 15.954079 15.954386 15.954650 15.953224 15.952822 2.412965 2.564985 2.486325 2.648913 2.533978 2.716609 1.578688 1.602649 1.665707 1.660736 1.713816 1.769123 1.738784 1.696615 1.732574 1.711219 1.721569 1.602249 1.747433 1.619321 1.585258 1.758000 1.502836 1.661301 1.668907 1.443847 1.545680 1.483346 1.492089 1.474466 1.234206 1.466431 1.388232 1.574590 1.682851 1.614679 1.324857 1.550239 2.132364 1.833820 1.690324 2.026501 1.753898 2.270840 1.998790 1.848942 1.997096 2.080322 1.841282 1.673380 2.243971 1.634249 1.574222 2.331324 1.952308 1.805804 1.799151 1.664818 1.790356 1.593473 2.040055 1.936868 1.588747 1.627631 1.834763 1.790564 1.578271 1.441767 1.843858 1.974255 1.431656 1.753575 1.576584 1.637242 1.987782 1.613888 1.604406 1.625581 1.767944 1.708493 2.079057 1.822682 1.449520 1.512209 1.810634 1.742577 1.766131 1.904024 1.426928 1.703605 1.983253 2.109353 1.405197 1.444844 1.877588 1.324007 1.920699 1.520049 1.678050 1.529668 1.809586 1.781012 1.920505 1.624179 1.716075 1.833696 1.987328 2.303578 2.048032 2.008147 2.059066 2.128112 1.945894 1.736678 1.989053 2.222935 1.843496 2.137726 2.054420 1.958831 2.159599 2.032617 2.283181 1.863618 1.862455 2.244339 2.122074 1.841856 2.203888 2.139351 2.302904 1.977227 2.173032 1.957146 2.501013 2.381140 2.385459 1.977984 2.984069 2.379893 2.533767 2.291519 2.474949 2.711774 2.565195 2.766951 2.499806 2.487290 2.329547 2.419255 2.478940 2.505077 2.421224 2.383619 2.650050 2.567917 2.445986 2.478247 2.612760 2.791606 2.762953 2.672662 2.847628 2.806158 2.941832 2.671277 2.876963 2.871573 2.918415 2.882229 2.850358 2.869537 2.604544 2.863567 2.794533 2.983385 2.827592 2.877516 2.855417 2.755977 2.770139 2.739628 2.874282 2.913619 3.014077 2.938769 3.107827 2.868823 2.981879 2.972616 2.916593 2.972139 2.945857 3.023243 5.189273 5.163874 5.128348 5.104191 5.102888 5.429618 57.412258 57.408032 57.411748 57.407383 57.405205 57.400928 57.411734 57.404585 57.398429 57.396974 57.395829 57.397974 57.402942 57.393023 57.385345 57.394145 105.845429 105.845319 105.844222 105.845652 105.840379 105.842227 1.062073604703D+03 PT13556.800S 2017-04-17T04:50:08.000+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 O O 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 -0.276541 -0.402412 -0.394339 -0.405751 -0.228267 -0.381820 0.006715 0.243973 -0.638996 0.184956 0.399741 -0.415424 0.346002 0.081614 -0.471754 -0.576334 -0.401688 -0.029561 0.140133 0.005656 -0.470539 0.247450 0.251278 0.237962 0.238233 0.235101 0.262825 0.343029 0.275159 0.246801 0.229672 0.378499 0.376154 0.362474 0.00000 -18.75391 -9.99947 -9.99572 -9.99448 -9.99102 -9.98619 -9.98441 -9.97616 -9.95074 -9.94985 -9.94325 -9.94178 -9.93612 -9.93540 -9.92709 -9.91850 -9.91562 -1.01578 -1.00189 -0.98598 -0.98139 -0.94938 -0.93064 -0.82271 -0.80498 -0.75599 -0.73156 -0.71763 -0.69790 -0.68240 -0.65882 -0.62042 -0.60077 -0.58241 -0.56369 -0.54342 -0.53740 -0.52531 -0.52028 -0.49022 -0.48531 -0.46900 -0.45875 -0.45259 -0.43728 -0.42987 -0.42492 -0.40767 -0.40356 -0.39957 -0.39046 -0.38925 -0.38101 -0.37599 -0.36657 -0.34966 -0.34660 -0.34156 -0.33506 -0.33047 -0.32099 -0.31908 -0.31404 -0.31294 -0.30248 -0.29987 -0.29511 -0.24629 -0.24482 -0.22426 -0.21634 -0.20880 -0.19222 -0.13220 -0.05417 -0.04771 -0.03888 -0.01333 -0.00040 0.01555 0.04079 0.05053 0.06335 0.07288 0.07513 0.08285 0.08817 0.09635 0.10517 0.10905 0.11500 0.11859 0.12955 0.13707 0.14151 0.14687 0.16039 0.16918 0.17054 0.17414 0.18595 0.18901 0.20479 0.21116 0.21342 0.22145 0.23055 0.24164 0.25195 0.25536 0.25995 0.26872 0.27553 0.28293 0.28978 0.29367 0.29803 0.31223 0.31838 0.32131 0.32317 0.32760 0.33534 0.34698 0.34943 0.35484 0.36006 0.36478 0.36786 0.37138 0.38341 0.39098 0.39351 0.39651 0.39998 0.41042 0.41636 0.42195 0.42507 0.44163 0.44553 0.45606 0.46856 0.46985 0.48325 0.49746 0.50112 0.50706 0.52059 0.52665 0.54767 0.55055 0.55156 0.56293 0.57812 0.59308 0.61136 0.62432 0.63108 0.64312 0.64396 0.65633 0.66720 0.67961 0.69349 0.70486 0.72376 0.73370 0.74269 0.75906 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13232 0.85940 0.93836 0.91697 1.11122 1.03146 1.28555 0.34683 0.24141 0.45222 1.13240 0.85935 0.94961 0.92399 1.10765 1.27282 1.04319 0.31933 0.49284 0.32413 1.13231 0.85941 0.95148 0.89995 1.12882 1.03406 1.28968 0.36638 0.23254 0.49954 1.13231 0.85942 0.95041 0.89853 1.05945 1.11573 1.27791 0.25259 0.35489 0.50810 1.13255 0.85915 0.97249 0.88446 1.05129 1.29764 1.00638 0.24475 0.45492 0.38777 1.13232 0.85940 0.95293 0.89672 1.09179 1.06186 1.29700 0.34061 0.24458 0.50626 1.17444 0.81377 0.73409 0.57535 0.90619 0.87764 0.73508 0.09853 0.05038 -0.00508 1.17439 0.81364 0.75180 0.44615 0.92782 0.89160 0.75443 -0.14934 -0.06527 0.23658 1.17420 0.81410 0.71997 0.70246 0.84681 0.90935 0.94464 0.13955 0.15378 0.24534 1.17434 0.81373 0.74964 0.49600 0.90992 0.91617 0.78410 -0.08020 -0.20952 0.21788 1.17446 0.81373 0.76143 0.41930 0.94136 0.88439 0.73378 -0.13846 -0.13521 0.19539 1.17444 0.81403 0.74860 0.65033 0.71792 0.93052 0.93238 0.07862 0.18807 0.16760 1.17424 0.81384 0.74379 0.42573 0.89647 0.91302 0.83390 -0.16507 -0.19012 0.19932 1.17434 0.81379 0.75646 0.37867 0.95332 0.75203 0.85309 0.03236 0.02687 0.22430 1.17425 0.81403 0.74114 0.53890 0.91437 0.92241 0.81824 0.12766 0.14110 0.26055 1.17430 0.81399 0.74240 0.59851 0.93312 0.91461 0.79430 0.11457 0.21431 0.24850 1.17434 0.81400 0.74917 0.55881 0.93625 0.90552 0.77886 0.10256 0.09587 0.22351 1.17429 0.81391 0.75962 0.34795 0.83383 0.88560 0.85998 0.11853 0.04451 0.19124 1.17446 0.81384 0.77343 0.36287 0.94064 0.79560 0.78971 -0.00757 0.02441 0.20211 1.17452 0.81386 0.78453 0.34494 0.85032 0.93328 0.72366 0.06003 0.06508 0.19464 1.17430 0.81410 0.74056 0.55487 0.90336 0.92037 0.81705 0.05869 0.15563 0.26617 1.17440 0.81393 0.77159 0.33622 0.79806 0.91476 0.82964 -0.01217 -0.00270 0.19752 0.50459 0.21737 0.50824 0.25653 0.51176 0.22847 0.51042 0.26132 0.51395 0.24588 0.48424 0.15835 0.51063 0.21928 0.51728 0.25159 0.51201 0.25786 0.47204 0.14449 0.45716 0.16488 0.48255 0.15187 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 O O 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 -0.315737 -0.425316 -0.394173 -0.409356 -0.291404 -0.383472 0.039603 0.218207 -0.650199 0.227945 0.349838 -0.402514 0.354874 0.034768 -0.452631 -0.548608 -0.338893 -0.029470 0.130505 0.055136 -0.405109 0.178760 0.278043 0.235238 0.259768 0.228252 0.240167 0.357417 0.270093 0.231128 0.230133 0.383469 0.377960 0.365580 0.00000 1.66589346e+00 -2.82994691e-01 -3.92296806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2343 -0.7193 -0.9971 4.4092 -160.7700 -107.8132 -128.0188 14.0171 3.5101 9.3204 -28.5693 24.3875 4.1819 14.0171 3.5101 9.3204 87.5599 28.9491 -5.2734 71.3253 24.9391 19.8656 9.4995 1.6425 -10.1293 8.6332 -8741.3864 -1988.9542 -288.4725 221.9194 -7.7649 264.0584 39.3329 -23.7853 -40.2426 -1166.0959 -1251.1219 -416.2514 40.3364 23.3280 -10.8075 0 -1066.9152144 5.869E-9 1.992E-5 -21.2405815,18.1314781,3.1091035,10.4213456,2.6097093,6.9294842 C01 [X(C16H12O6)] 1.6658935 -0.2829947 -0.3922968 @ 0.000031461 -0.000066214 -0.000050682 0.000000390 0.000003900 0.000035582 -0.000036818 0.000005605 0.000014917 0.000002831 -0.000014772 -0.000011011 -0.000006551 -0.000001232 -0.000021550 -0.000015297 0.000006829 0.000008200 -0.000023626 0.000018444 -0.000034192 -0.000021196 0.000009978 -0.000001274 0.000015150 0.000010249 0.000023758 0.000021490 -0.000019496 0.000014502 -0.000010820 0.000006902 -0.000004849 -0.000000630 0.000007356 0.000008132 -0.000006477 -0.000028750 -0.000009462 -0.000015476 0.000111148 0.000040782 -0.000003194 -0.000005214 -0.000017650 0.000003772 -0.000014024 -0.000015969 -0.000010820 -0.000013563 0.000000668 0.000018974 -0.000039228 -0.000005037 -0.000024041 0.000010632 -0.000011473 0.000032963 0.000014359 0.000027630 0.000024488 0.000002806 0.000001545 -0.000007070 0.000010670 0.000004443 0.000005488 -0.000007243 -0.000008477 0.000000645 -0.000003728 -0.000004587 0.000002202 0.000002184 0.000017829 0.000016286 -0.000003715 0.000000383 -0.000004253 0.000001692 -0.000000964 -0.000005499 -0.000013176 0.000003690 0.000003697 0.000002689 0.000002246 0.000003270 0.000009956 -0.000000805 -0.000012956 0.000001880 -0.000002611 0.000013618 -0.000002493 0.000000613 0.000004621 -0.000005316 -0.000005221 0.000003378 0.000000885 0.000000895 288.1675999999998 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2196 CBGUSER 000010138 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32825.inp" -scrdir="/scratch/" chk=000010138-Freq.chk nprocshared=24 mem=100GB #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 000010138 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000032 0.011832 0.003019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.616682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.6294980783 244 576 244 78 78 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 34 34 34 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 0 288.1675999999998 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911504 0.000000 2.684032 5.205147 0.000000 7.853384 6.838042 9.445239 0.000000 8.275386 6.735191 10.412807 2.646372 0.000000 4.750116 6.685124 2.749181 9.161353 10.762773 0.000000 2.463904 1.485526 5.004092 6.110959 6.055472 6.461951 0.000000 2.900386 2.489761 4.906907 5.004838 5.550762 5.714618 1.537836 0.000000 3.880088 2.418285 6.486218 5.701836 5.032323 7.910100 1.542632 2.449851 0.000000 4.258572 3.320397 6.265401 3.717940 4.165522 6.815246 2.412568 1.404748 2.448086 0.000000 4.733782 3.282807 7.106925 4.197573 3.657012 8.041943 2.415821 2.341146 1.519074 1.469802 0.000000 1.488899 2.458741 4.139997 7.266849 7.276648 6.075961 1.533168 2.513680 2.602670 3.606037 3.674103 0.000000 2.515834 3.187826 3.771365 5.732729 6.746879 4.269784 2.542753 1.449870 3.797250 2.620977 3.774791 2.898729 0.000000 1.414524 3.309127 2.442551 7.131118 7.983052 3.687992 2.824944 2.466862 4.294846 3.826891 4.715838 2.463575 1.433976 0.000000 5.440444 4.636847 7.100822 2.425481 3.655666 7.133553 3.836291 2.595945 3.806484 1.443845 2.517880 4.952164 3.354467 4.736039 0.000000 6.101555 4.497505 8.468053 3.734108 2.442389 9.286381 3.764764 3.649156 2.601297 2.495333 1.378408 4.979862 5.041798 6.065584 2.921000 0.000000 3.767729 4.397506 4.232984 5.507839 7.046753 3.751208 3.894578 2.565190 5.014982 3.269896 4.661927 4.315072 1.428767 2.432517 3.407427 5.758473 0.000000 2.355708 4.533409 1.392057 8.119082 9.228568 2.396686 4.222952 3.790761 5.705545 5.090592 6.090760 3.698761 2.502627 1.412722 5.806597 7.422107 2.840986 0.000000 6.646365 5.539881 8.448690 1.379863 2.378993 8.496654 4.774580 3.782486 4.323052 2.423980 2.822794 5.964825 4.707165 6.060349 1.380753 2.520758 4.770984 7.173205 0.000000 6.996014 5.538384 9.127855 2.413426 1.291716 9.547029 4.807432 4.259403 3.900362 2.878209 2.445418 6.040915 5.473944 6.695506 2.528888 1.453281 5.852819 7.952695 1.496086 0.000000 4.205273 5.364086 3.726423 6.709648 8.408883 2.480065 4.986770 3.831175 6.250923 4.660644 6.029156 5.113660 2.467568 2.795775 4.754912 7.153204 1.401674 2.451631 6.095430 7.234151 0.000000 3.670862 5.437022 2.434895 7.932854 9.416671 1.393192 5.134992 4.324161 6.556216 5.428904 6.650036 4.882149 2.877545 2.435650 5.811841 7.896010 2.457515 1.417652 7.186117 8.186490 1.421345 0.000000 4.450597 2.372568 7.075155 6.302485 5.342420 8.605321 2.174616 3.276091 1.102477 3.265092 2.197244 3.225294 4.578515 4.991320 4.562429 2.953929 5.791401 6.376158 4.945026 4.330402 7.006225 7.272125 0.000000 4.102719 3.275077 6.728607 6.187050 5.348591 8.326085 2.207118 3.127073 1.107462 3.137403 2.173958 2.653424 4.364285 4.693927 4.412539 2.990599 5.621676 6.069940 4.841086 4.309564 6.801675 7.007218 1.785683 0.000000 2.063630 2.673606 4.583253 8.156256 7.902581 6.812957 2.195929 3.486557 2.948747 4.492308 4.289996 1.100937 3.922141 3.328575 5.894695 5.509874 5.340445 4.418754 6.816456 6.714844 6.075408 5.709307 3.258824 2.860092 0.000000 2.120105 3.434241 4.452717 7.113980 7.140179 6.273778 2.194758 2.791892 2.868977 3.678563 3.749162 1.107413 3.173433 2.853493 4.906644 4.955120 4.488706 4.001243 5.859198 5.943328 5.286419 5.101386 3.701400 2.570236 1.817311 0.000000 5.600338 5.159348 6.866248 2.670233 4.514696 6.505246 4.412819 2.964082 4.676612 2.230409 3.525628 5.383799 3.239356 4.653388 1.090888 4.011509 2.841424 5.509608 2.136139 3.508315 4.060451 5.263680 5.465700 5.278442 6.402523 5.328655 0.000000 2.520119 0.993167 4.455736 7.280171 7.471969 5.903922 2.037496 2.697724 3.293770 3.776628 4.051931 2.620782 2.914040 2.789447 4.991629 5.320386 4.034997 3.831634 6.045213 6.243729 4.799213 4.731532 3.358601 4.084916 2.891922 3.658118 5.322668 0.000000 6.699991 4.952155 9.196675 4.599698 2.718888 10.212003 4.318298 4.514112 2.910840 3.502573 2.173628 5.443935 5.947246 6.849521 4.014633 1.094284 6.769737 8.239673 3.509258 2.190781 8.155757 8.820418 2.973688 3.094862 5.789227 5.422057 5.104782 5.865181 0.000000 4.683113 4.820167 5.322923 4.603515 6.378142 4.627418 4.314755 2.832581 5.184580 3.054547 4.516422 5.003616 2.186206 3.431567 2.755031 5.418888 1.090676 3.930893 4.033959 5.266139 2.151300 3.435016 5.946078 5.853366 6.042543 5.132635 1.982340 4.603094 6.484015 0.000000 5.301410 6.324434 4.609412 6.860989 8.820107 2.735113 5.980563 4.725902 7.173478 5.366492 6.796467 6.189765 3.456706 3.892568 5.195574 7.818466 2.166091 3.441886 6.453741 7.720680 1.096857 2.178679 7.927284 7.751414 7.163800 6.327107 4.332864 5.765040 8.861636 2.471267 0.000000 2.133090 4.781759 0.994959 9.551109 10.268653 3.730200 4.581399 4.777255 6.012257 6.161138 6.815767 3.527225 3.878917 2.447558 7.157638 8.184933 4.641007 1.947786 8.457815 8.982536 4.399193 3.247182 6.543094 6.171088 3.796659 3.888293 7.072862 4.108189 8.821195 5.717290 5.371249 0.000000 8.554502 7.354887 10.295565 1.010420 2.008233 10.129906 6.645214 5.695604 6.021308 4.333121 4.505969 7.837401 6.562901 7.938081 3.209375 3.737802 6.448045 8.993573 1.913601 2.290248 7.683617 8.879003 6.527282 6.447212 8.657320 7.668970 3.626735 7.891954 4.414506 5.572780 7.863179 10.342573 0.000000 5.584958 7.325597 3.733741 9.138234 10.938521 0.990052 7.092681 6.183394 8.493326 7.155004 8.469727 6.842705 4.738943 4.407799 7.283494 9.648656 3.936570 3.239839 8.610704 9.768406 2.544635 1.975597 9.210393 8.952105 7.642399 7.007153 6.534932 6.566017 10.623723 4.638665 2.376493 4.708340 10.131180 0.000000 C16H12O6 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 0 288.1675999999998 AuxInfo=1/0/N:17,21,16,15,9,12,11,13,10,22,20,19,8,18,14,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOOOO1OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9s10;s1s7;s8;s1s13;s10;s11;s13;s3s14;s4s15;s5s16s19;s17;s6s18s21;s9;s9;s12;s12;s15;s2;s16;s17;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5754278 0.1671935 0.1341066 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= 12246 NPrTT= 64044 LenC2= 10589 LenP2D= 34637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.50D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1066.57971915987 -1066.56967254400 0.010046615876 -1066.18358200807 0.386090535927 -1066.57794109991 -0.394359091844 -1066.83102426780 -0.253083167891 -1066.88102161519 -0.049997347389 -1066.90837881828 -0.027357203091 -1066.91428082089 -0.005902002603 -1066.91498305529 -0.000702234402 -1066.91506456652 -0.000081511232 -1066.91507088681 -0.000006320289 -1066.91507836494 -0.000007478128 -1066.91522644107 -0.000148076130 -1066.91522077232 0.000005668743 -1066.91522708983 -0.000006317508 -1066.91522700415 0.000000085677 -1066.91522716547 -0.000000161317 -1066.91522716937 -0.000000003899 -1066.91522717006 -0.000000000691 -1066.91522717007 -0.000000000006 -1066.91522717006 0.000000000006 -1066.91522717 21 1.062073595781e+03 -5.983443806076e+03 2.109825485047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454278881. IVT= 204946 IEndB= 204946 NGot= 13421772800 MDV= 12974846860 LenX= 12974846860 LenY= 12974786883 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 13421772212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.02D+03 6.64D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.79D+03 8.33D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.36D+00 1.73D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.82D-03 5.33D-03. 92 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.42D-06 1.13D-04. 23 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.11D-10 5.67D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.36D-14 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.872 8.132 213.321 6.082 8.131 92.937 1515.837 -28.636 437.223 39.541 16.725 156.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.700S 2017-04-17T04:51:36.000+02:00 -18.83381 -18.82002 -18.80706 -18.79391 -18.78229 -18.75391 -9.99946 -9.99572 -9.99447 -9.99102 -9.98619 -9.98441 -9.97616 -9.95074 -9.94985 -9.94325 -9.94178 -9.93612 -9.93540 -9.92708 -9.91850 -9.91562 -1.01577 -1.00189 -0.98598 -0.98139 -0.94938 -0.93064 -0.82271 -0.80499 -0.75599 -0.73156 -0.71763 -0.69790 -0.68240 -0.65882 -0.62042 -0.60077 -0.58241 -0.56369 -0.54342 -0.53740 -0.52531 -0.52028 -0.49022 -0.48531 -0.46899 -0.45875 -0.45259 -0.43728 -0.42987 -0.42492 -0.40766 -0.40356 -0.39957 -0.39046 -0.38925 -0.38101 -0.37599 -0.36657 -0.34966 -0.34660 -0.34156 -0.33506 -0.33047 -0.32099 -0.31907 -0.31404 -0.31294 -0.30248 -0.29987 -0.29510 -0.24629 -0.24482 -0.22426 -0.21634 -0.20880 -0.19222 -0.13220 -0.05417 -0.04771 -0.03888 -0.01333 -0.00040 0.01556 0.04079 0.05054 0.06335 0.07288 0.07513 0.08285 0.08817 0.09635 0.10518 0.10905 0.11500 0.11858 0.12955 0.13707 0.14150 0.14688 0.16040 0.16918 0.17054 0.17414 0.18595 0.18901 0.20481 0.21116 0.21343 0.22145 0.23056 0.24164 0.25195 0.25541 0.25994 0.26872 0.27552 0.28294 0.28979 0.29367 0.29803 0.31223 0.31838 0.32131 0.32318 0.32760 0.33534 0.34697 0.34944 0.35484 0.36006 0.36478 0.36786 0.37138 0.38341 0.39099 0.39351 0.39652 0.39997 0.41043 0.41635 0.42196 0.42506 0.44164 0.44553 0.45606 0.46855 0.46985 0.48325 0.49746 0.50112 0.50707 0.52059 0.52665 0.54768 0.55055 0.55156 0.56293 0.57811 0.59308 0.61135 0.62431 0.63107 0.64312 0.64396 0.65632 0.66720 0.67961 0.69349 0.70485 0.72375 0.73370 0.74269 0.75906 0.76460 0.79664 0.79881 0.81797 0.82127 0.83452 0.83668 0.84721 0.87137 0.87609 0.88132 0.90625 0.91215 0.94150 0.95851 0.96075 0.96990 0.98457 1.00170 1.01287 1.02235 1.03294 1.04397 1.06217 1.07875 1.08017 1.10140 1.11328 1.11971 1.12761 1.13599 1.15505 1.17474 1.19850 1.23427 1.26412 1.28867 1.34660 1.35741 1.44471 1.48212 1.67352 1.68834 1.72219 1.72970 1.74398 1.82119 22.23210 22.41210 22.48711 22.52033 22.54406 22.55002 22.56505 22.59220 22.61042 22.66613 22.67755 22.68478 22.71285 22.74071 22.77254 22.80593 41.48906 41.50785 41.51785 41.52459 41.54966 41.55463 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 O O 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 -0.315723 -0.425339 -0.394171 -0.409361 -0.291402 -0.383472 0.039784 0.218201 -0.650194 0.227984 0.349752 -0.402646 0.354916 0.034702 -0.452637 -0.548600 -0.338902 -0.029472 0.130532 0.055142 -0.405087 0.178736 0.278042 0.235232 0.259799 0.228255 0.240172 0.357412 0.270092 0.231116 0.230127 0.383472 0.377964 0.365575 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 O O O O O O C C C C C C C C C C C C C C C C -0.315723 -0.067927 -0.010699 -0.031397 -0.291402 -0.017897 0.039784 0.218201 -0.136920 0.227984 0.349752 0.085408 0.354916 0.034702 -0.212465 -0.278509 -0.107786 -0.029472 0.130532 0.055142 -0.174961 0.178736 0.00000 1.66966794e+00 -2.57492624e-01 -3.93700493e-01 4.52871528e+02 8.13237466e+00 2.13321123e+02 6.08205022e+00 8.13068222e+00 9.29370898e+01 -3.6488 -0.0004 0.0005 0.0007 5.6394 7.5617 32.8026 47.1912 81.5810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7514 47.1741 81.5797 107.1393 120.5066 143.6836 165.2739 194.7066 225.2373 230.0525 269.1824 277.6980 295.1678 308.0446 316.4382 321.2589 329.3227 350.0581 375.1844 404.7118 415.8922 421.7527 428.7769 467.0638 492.3009 510.4462 530.7129 539.1533 557.6810 589.2229 597.7908 618.3727 640.9533 671.5389 689.6780 701.5267 719.2432 729.9168 736.2672 752.2327 770.0523 779.0240 825.3880 836.7052 842.9099 869.3135 878.9375 909.2851 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