Gaussian 09 GINC-KIMIK2124 CBGUSER 000073059 EM64L-G09RevD.01 7-Jun-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 276.15689999999984 0 1 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6497.inp" -scrdir="/scratch/" chk=000073059.chk nprocshared=8 mem=31GB #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 000073059 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 20 20 10 14 31 16 32 18 33 19 34 21 35 8 9 22 23 10 24 25 12 13 11 14 15 16 26 17 27 18 20 28 19 19 29 21 21 30 1.247 1.3642 0.9729 1.3623 0.9726 1.3636 0.973 1.3623 0.9731 1.3624 0.9726 1.5304 1.5069 1.0978 1.0978 1.5389 1.0968 1.0967 1.3872 1.3871 1.4565 1.3948 1.3949 1.3948 1.0869 1.3949 1.0863 1.395 1.3948 1.0863 1.3949 1.395 1.0866 1.3947 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 18 19 21 8 8 8 9 9 22 7 7 7 10 10 24 7 7 12 1 1 8 10 10 14 9 9 16 9 9 17 2 2 11 11 11 20 3 3 12 13 13 19 4 4 14 5 5 16 15 15 21 6 6 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 31 32 33 34 35 9 22 23 22 23 23 10 24 25 24 25 25 12 13 13 8 11 11 14 15 15 16 26 26 17 27 27 11 18 18 20 28 28 12 19 19 19 29 29 14 21 21 16 17 17 21 30 30 18 20 20 108.4336 109.0269 108.4048 108.3063 109.017 111.6961 110.267 109.9693 109.4688 109.9869 105.2551 113.3378 108.6574 110.2868 108.8621 107.4599 108.1045 119.4233 119.4577 121.119 119.4333 120.676 119.8908 120.9033 119.0893 120.0072 119.442 120.3378 120.2201 119.4421 121.1118 119.4459 120.2902 119.7194 119.9904 119.999 121.7959 118.1982 119.4619 120.5349 120.0031 119.9966 119.6418 120.3615 120.1024 119.8954 120.0022 120.5666 119.4364 119.9971 119.998 119.2536 120.748 120.6072 119.3895 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 33 33 34 34 35 35 9 9 9 22 22 22 23 23 23 8 8 22 22 23 23 7 7 24 24 25 25 7 7 13 13 7 7 12 12 1 1 8 8 10 10 15 15 10 10 14 14 9 9 26 26 9 9 27 27 2 2 11 11 11 11 28 28 3 3 12 12 13 13 29 29 4 4 14 14 15 15 30 30 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 14 14 16 16 18 18 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 11 18 12 19 14 21 16 17 18 20 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 1 11 1 11 1 11 16 26 16 26 17 27 17 27 14 15 14 15 2 18 2 18 20 28 20 28 3 19 3 19 19 29 19 29 4 21 4 21 21 30 21 30 5 17 5 17 5 16 5 16 6 20 6 20 6 18 6 18 -179.991 0.0042 0.0619 179.9721 -179.9851 -0.0186 -0.0107 -179.9914 -179.9908 0.0307 -179.629 59.2191 -59.1071 -57.6713 -178.8232 62.8506 57.9613 -63.1906 178.4832 -89.9992 90.0325 147.5848 -32.3835 32.4004 -147.5679 28.8065 -151.2065 149.8431 -30.1699 -93.3041 86.6829 -179.9683 0.1271 -0.0006 -179.9051 179.9608 -0.1467 -0.007 179.8856 -30.1438 149.9728 149.8694 -30.014 0.1215 -179.8737 -179.9961 0.0087 179.8668 -1.1144 -0.0176 179.0011 179.9161 0.0054 -0.1793 179.9101 0.0096 179.9639 -179.8847 0.0695 -0.024 -179.9905 179.9712 0.0047 0.0132 179.7963 -179.0404 0.7426 0.107 -179.9124 -179.9833 -0.0027 179.976 -0.0048 0.0221 -179.9587 0.0459 -179.9757 -179.9875 -0.0091 179.9788 0.0001 0.199 -179.7796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9648 LenP2D= 30875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00324 0.00454 0.00717 0.01605 0.01862 0.01981 0.02055 0.02150 0.02155 0.02156 0.02157 0.02157 0.02159 0.02161 0.02162 0.02166 0.02169 0.02172 0.02180 0.02184 0.02189 0.02194 0.02203 0.02213 0.02226 0.02245 0.03173 0.04132 0.04345 0.05214 0.05504 0.08881 0.09268 0.12034 0.12691 0.15381 0.15901 0.15950 0.16000 0.16001 0.16003 0.16003 0.16059 0.16085 0.16670 0.20992 0.21894 0.22294 0.22443 0.23386 0.23645 0.24297 0.24657 0.24681 0.24862 0.24987 0.24997 0.25016 0.25067 0.25102 0.25590 0.28405 0.28803 0.30797 0.31662 0.33739 0.33938 0.33955 0.34203 0.35176 0.35194 0.35213 0.35245 0.35614 0.37540 0.42162 0.42542 0.42867 0.43141 0.44698 0.46119 0.46308 0.46496 0.46724 0.47172 0.47445 0.48200 0.50391 0.52114 0.52261 0.52382 0.52738 0.52765 0.52820 0.52845 0.52902 0.56220 0.84285 RFO step: Lambda=-8.32569020D-08. 1 2 3 0.00219662 0.00000202 0.00000000 0.00000096 0.00000016 0.00000016 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 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 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 2.39123 2.61911 1.88573 2.67859 1.86449 2.65847 1.87214 2.64702 1.87729 2.66296 1.86507 2.92529 2.87498 2.08806 2.08781 2.91451 2.09590 2.09491 2.68418 2.68061 2.83028 2.70597 2.69869 2.65753 2.07632 2.67176 2.07183 2.67969 2.65719 2.06431 2.68212 2.65900 2.06750 2.65412 2.67008 2.07080 1.88990 1.95165 1.91945 1.89459 1.95598 1.94965 1.89592 1.89643 1.93238 1.93818 1.84786 1.96354 1.91395 1.91150 1.90780 1.91550 1.84797 2.10338 2.11471 2.06472 2.08941 2.13789 2.05587 2.13456 2.10321 2.04542 2.09865 2.08817 2.09633 2.11975 2.08288 2.08049 2.14338 2.05040 2.08940 2.14713 2.07504 2.06101 2.18352 1.98717 2.11249 2.09109 2.12170 2.07036 2.02424 2.13837 2.12058 2.10186 2.10164 2.07965 2.07075 2.10446 2.10798 1.99364 2.19647 2.09308 -3.14143 -0.00187 -0.04554 3.09254 3.13664 -0.00481 -0.00834 3.12510 3.13306 -0.00935 3.09918 0.97203 -1.04877 -1.04753 3.10851 1.08770 0.95504 -1.17211 3.09027 -1.62962 1.48213 2.53811 -0.63333 0.49055 -2.68089 -0.01640 3.13048 2.11423 -1.02207 -2.14937 0.99751 3.11002 -0.04045 -0.00258 3.13014 -3.10856 0.04455 0.00384 -3.12624 -0.02561 3.11615 3.11053 -0.03089 -0.00278 3.14090 3.13865 -0.00086 -3.13937 0.00059 0.00239 -3.14084 3.13611 -0.00173 0.00343 -3.13441 -0.00076 -3.13317 3.12933 -0.00308 0.00078 -3.14096 3.14040 -0.00134 -0.00166 3.13912 3.14156 -0.00085 0.00015 -3.13339 3.13838 0.00484 -3.13711 -0.00357 -0.00444 3.12910 0.00120 -3.13963 -3.14024 0.00212 -3.14136 -0.00063 0.00105 -3.14141 -0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 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 -0.00003 0.00005 0.00003 0.00007 0.00000 0.00006 0.00003 0.00007 0.00005 0.00008 0.00000 0.00011 -0.00008 -0.00002 0.00001 -0.00005 -0.00007 0.00006 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 -0.00009 -0.00004 0.00008 -0.00002 0.00008 -0.00003 0.00004 -0.00003 0.00019 -0.00021 0.00004 0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00008 -0.00010 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00012 0.00009 0.00003 0.00008 -0.00011 0.00010 0.00007 0.00000 0.00005 0.00004 0.00004 0.00008 -0.00003 0.00056 0.00031 0.00025 0.00059 0.00034 0.00028 0.00062 0.00037 0.00031 0.00014 0.00008 0.00021 0.00015 0.00007 0.00001 0.00021 0.00039 0.00038 0.00056 0.00041 0.00060 -0.00006 -0.00009 0.00000 -0.00003 0.00005 0.00008 -0.00001 0.00002 -0.00015 -0.00019 -0.00034 -0.00037 -0.00033 -0.00013 -0.00029 -0.00010 0.00015 0.00018 0.00011 0.00015 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00023 0.00018 0.00005 -0.00001 -0.00002 -0.00007 -0.00006 -0.00010 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00010 0.00003 -0.00009 0.00007 -0.00004 -0.00006 -0.00002 -0.00008 -0.00005 -0.00003 -0.00010 -0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00005 -0.00004 0.00009 0.00003 -0.00007 0.00004 -0.00004 -0.00002 -0.00003 -0.00008 0.00003 -0.00002 -0.00007 -0.00003 -0.00001 0.00000 -0.00008 -0.00001 -0.00004 -0.00008 -0.00018 -0.00005 -0.00013 -0.00008 0.00002 -0.00006 0.00017 0.00004 -0.00009 0.00003 -0.00014 0.00005 -0.00005 0.00006 0.00006 -0.00001 -0.00004 0.00006 0.00001 0.00015 -0.00016 0.00016 -0.00022 0.00006 -0.00004 -0.00005 0.00009 -0.00003 -0.00003 0.00006 0.00013 -0.00011 -0.00002 -0.00004 0.00007 -0.00002 -0.00017 0.00018 -0.00001 -0.00001 -0.00001 0.00002 0.00021 -0.00017 -0.00004 0.00001 -0.00004 0.00003 -0.00003 -0.00003 0.00006 0.00015 -0.00023 0.00008 -0.00015 -0.00013 0.00080 0.00073 0.00045 0.00058 -0.00001 -0.00001 0.00034 0.00041 0.00090 0.00105 0.00103 0.00107 0.00122 0.00120 0.00094 0.00109 0.00107 -0.00121 -0.00113 -0.00129 -0.00121 -0.00131 -0.00123 0.00050 0.00045 0.00031 0.00025 0.00038 0.00032 0.00005 0.00005 -0.00003 -0.00002 -0.00008 -0.00008 0.00000 0.00000 0.00136 0.00155 0.00142 0.00161 0.00004 0.00002 -0.00015 -0.00017 -0.00007 -0.00003 0.00011 0.00015 -0.00002 0.00005 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00028 0.00014 0.00029 0.00016 -0.00005 0.00004 -0.00008 0.00001 0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00017 -0.00023 -0.00003 -0.00009 -0.00004 0.00003 -0.00013 -0.00006 -0.00009 0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00004 0.00000 0.00012 -0.00002 0.00013 -0.00012 -0.00004 -0.00001 -0.00009 -0.00007 0.00001 -0.00004 -0.00003 0.00011 -0.00001 -0.00007 -0.00002 -0.00003 -0.00005 -0.00002 -0.00010 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00009 -0.00002 0.00000 -0.00011 -0.00021 -0.00010 -0.00017 -0.00010 -0.00008 -0.00010 0.00025 0.00002 -0.00001 0.00000 -0.00010 0.00002 0.00014 -0.00015 0.00010 0.00000 -0.00005 0.00005 0.00009 0.00011 -0.00021 0.00018 -0.00026 0.00009 -0.00005 -0.00004 0.00009 -0.00001 -0.00008 0.00010 0.00013 -0.00008 -0.00005 -0.00004 0.00001 0.00003 -0.00009 0.00008 0.00000 -0.00003 0.00005 -0.00002 0.00019 -0.00015 -0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00001 0.00005 0.00003 -0.00014 0.00011 -0.00007 -0.00024 0.00089 0.00080 0.00045 0.00063 0.00003 0.00003 0.00042 0.00038 0.00146 0.00136 0.00128 0.00166 0.00156 0.00148 0.00156 0.00146 0.00138 -0.00107 -0.00105 -0.00108 -0.00106 -0.00124 -0.00122 0.00071 0.00084 0.00068 0.00081 0.00079 0.00092 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00121 0.00136 0.00108 0.00124 -0.00029 -0.00011 -0.00044 -0.00026 0.00008 0.00015 0.00023 0.00030 -0.00005 0.00005 -0.00002 0.00008 0.00003 0.00002 0.00000 -0.00002 0.00051 0.00032 0.00034 0.00015 -0.00007 -0.00003 -0.00014 -0.00010 0.00006 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00023 -0.00019 -0.00003 0.00001 -0.00001 -0.00006 -0.00006 -0.00010 2.39113 2.61914 1.88568 2.67860 1.86446 2.65844 1.87215 2.64707 1.87729 2.66308 1.86505 2.92542 2.87486 2.08802 2.08779 2.91442 2.09583 2.09492 2.68415 2.68059 2.83039 2.70597 2.69862 2.65751 2.07629 2.67171 2.07181 2.67959 2.65720 2.06430 2.68206 2.65898 2.06749 2.65412 2.66999 2.07078 1.88990 1.95154 1.91924 1.89449 1.95581 1.94956 1.89584 1.89633 1.93263 1.93820 1.84785 1.96354 1.91385 1.91152 1.90794 1.91535 1.84807 2.10338 2.11466 2.06477 2.08950 2.13801 2.05566 2.13474 2.10294 2.04551 2.09860 2.08813 2.09641 2.11974 2.08280 2.08059 2.14351 2.05032 2.08935 2.14709 2.07505 2.06104 2.18343 1.98725 2.11249 2.09106 2.12175 2.07034 2.02443 2.13822 2.12054 2.10184 2.10162 2.07969 2.07068 2.10447 2.10804 1.99367 2.19633 2.09319 -3.14149 -0.00212 -0.04465 3.09333 3.13708 -0.00418 -0.00831 3.12513 3.13349 -0.00897 3.10064 0.97339 -1.04749 -1.04587 3.11007 1.08919 0.95660 -1.17065 3.09166 -1.63069 1.48109 2.53703 -0.63439 0.48930 -2.68211 -0.01569 3.13132 2.11491 -1.02127 -2.14858 0.99843 3.11001 -0.04048 -0.00260 3.13009 -3.10859 0.04455 0.00383 -3.12622 -0.02440 3.11752 3.11162 -0.02965 -0.00307 3.14079 3.13821 -0.00112 -3.13929 0.00074 0.00261 -3.14054 3.13606 -0.00168 0.00340 -3.13433 -0.00073 -3.13315 3.12933 -0.00309 0.00129 -3.14064 3.14074 -0.00119 -0.00173 3.13910 3.14142 -0.00095 0.00021 -3.13333 3.13835 0.00481 -3.13712 -0.00358 -0.00443 3.12911 0.00097 -3.13981 -3.14026 0.00213 -3.14138 -0.00069 0.00099 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.008319 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976446e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 20 20 10 14 31 16 32 18 33 19 34 21 35 8 9 22 23 10 24 25 12 13 11 14 15 16 26 17 27 18 20 28 19 19 29 21 21 30 1.2654 1.386 0.9979 1.4174 0.9866 1.4068 0.9907 1.4007 0.9934 1.4092 0.987 1.548 1.5214 1.105 1.1048 1.5423 1.1091 1.1086 1.4204 1.4185 1.4977 1.4319 1.4281 1.4063 1.0987 1.4138 1.0964 1.418 1.4061 1.0924 1.4193 1.4071 1.0941 1.4045 1.4129 1.0958 -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 14 16 18 19 21 8 8 8 9 9 22 7 7 7 10 10 24 7 7 12 1 1 8 10 10 14 9 9 16 9 9 17 2 2 11 11 11 20 3 3 12 13 13 19 4 4 14 5 5 16 15 15 21 6 6 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 31 32 33 34 35 9 22 23 22 23 23 10 24 25 24 25 25 12 13 13 8 11 11 14 15 15 16 26 26 17 27 27 11 18 18 20 28 28 12 19 19 19 29 29 14 21 21 16 17 17 21 30 30 18 20 20 108.2834 111.8214 109.9766 108.5521 112.0694 111.7068 108.6282 108.6572 110.717 111.0495 105.8746 112.5026 109.6614 109.5208 109.3091 109.7501 105.881 120.5151 121.1638 118.2997 119.7143 122.4922 117.7928 122.3012 120.5048 117.1939 120.244 119.6434 120.1107 121.4527 119.3405 119.2036 122.8067 117.4794 119.7138 123.0218 118.891 118.0872 125.1065 113.8564 121.0368 119.8107 121.5644 118.6229 115.9802 122.5193 121.5005 120.4277 120.4153 119.1554 118.645 120.5765 120.7784 114.2269 125.8483 119.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 32 32 33 33 34 34 35 35 9 9 9 22 22 22 23 23 23 8 8 22 22 23 23 7 7 24 24 25 25 7 7 13 13 7 7 12 12 1 1 8 8 10 10 15 15 10 10 14 14 9 9 26 26 9 9 27 27 2 2 11 11 11 11 28 28 3 3 12 12 13 13 29 29 4 4 14 14 15 15 30 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 14 14 16 16 18 18 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 11 18 12 19 14 21 16 17 18 20 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 1 11 1 11 1 11 16 26 16 26 17 27 17 27 14 15 14 15 2 18 2 18 20 28 20 28 3 19 3 19 19 29 19 29 4 21 4 21 21 30 21 30 5 17 5 17 5 16 5 16 6 20 6 20 6 18 6 -179.9905 -0.1074 -2.6092 177.1893 179.716 -0.2756 -0.4779 179.0549 179.5112 -0.5358 177.5698 55.6934 -60.0902 -60.0191 178.1045 62.3209 54.7196 -67.1568 177.0596 -93.3702 84.9201 145.4228 -36.2869 28.1062 -153.6035 -0.9396 179.3634 121.1365 -58.5604 -123.15 57.153 178.1908 -2.3175 -0.1476 179.3441 -178.1072 2.5527 0.2199 -179.1201 -1.4676 178.5424 178.2204 -1.7696 -0.1591 179.9603 179.8312 -0.0493 -179.8728 0.0336 0.1367 -179.9569 179.6857 -0.0991 0.1965 -179.5884 -0.0434 -179.5172 179.2975 -0.1763 0.0448 -179.9636 179.9317 -0.0767 -0.0949 179.8584 179.9979 -0.0487 0.0085 -179.5301 179.8161 0.2774 -179.7434 -0.2047 -0.2542 179.2845 0.0687 -179.8874 -179.9224 0.1215 -179.9868 -0.0363 0.0599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657628 0.000000 7.602756 9.088104 0.000000 5.135408 2.755223 10.742864 0.000000 8.417501 10.449526 2.779805 12.290573 0.000000 6.348292 4.781125 10.714426 2.768092 12.128531 0.000000 2.843606 4.960819 4.880829 7.211311 5.643277 7.864857 0.000000 2.410280 4.270446 5.566300 6.168347 6.370200 6.498192 1.530427 0.000000 4.314710 6.399524 3.643645 8.497196 4.136378 8.852416 1.506904 2.513583 0.000000 1.247042 2.831900 6.953104 4.871016 7.885117 5.608285 2.564458 1.538904 3.897219 0.000000 2.351597 2.392949 7.728094 3.661749 8.855064 4.151942 3.862954 2.593036 5.063247 1.456547 0.000000 5.256552 6.963478 2.381267 8.872613 3.664067 9.120673 2.499745 3.326727 1.387157 4.696372 5.655839 0.000000 5.003540 7.356020 4.152013 9.479710 3.655332 9.715531 2.500114 3.327421 1.387075 4.692387 5.906385 2.415985 0.000000 2.872956 1.364228 8.752081 2.390310 10.076724 3.664543 4.876749 3.823230 6.188955 2.480714 1.394830 6.708286 7.116870 0.000000 3.546544 3.663855 7.712657 4.153351 8.746980 3.654889 4.465037 2.978055 5.366791 2.458208 1.394891 5.856382 6.102287 2.416057 0.000000 6.582472 8.340742 1.362305 10.167171 2.394624 10.218739 3.781510 4.549547 2.402433 5.998190 6.917921 1.394784 2.789749 8.024505 6.961130 0.000000 6.382376 8.671314 3.663979 10.701259 2.381096 10.753226 3.781869 4.550217 2.402482 5.995230 7.124398 2.789779 1.394921 8.369251 7.169436 2.416062 0.000000 4.245823 2.386198 9.655865 1.363644 11.080020 2.395079 6.136628 4.965465 7.357775 3.756089 2.415919 7.766772 8.292671 1.394968 2.789709 9.029271 9.485617 0.000000 7.062716 9.106064 2.394270 11.012270 1.362277 10.983942 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0.25908 0.93562 0.82463 0.83913 0.05131 0.13864 0.01090 1.17431 0.81407 0.74956 0.51971 0.91499 0.83675 0.89473 0.10229 0.15305 0.16837 1.17418 0.81396 0.76057 0.27115 0.83094 0.92739 0.86857 0.04382 0.13628 0.16841 1.17430 0.81399 0.77116 0.28010 0.78893 0.87513 0.92986 0.04753 0.10521 0.08206 1.17424 0.81410 0.73896 0.53930 0.90322 0.91024 0.85624 0.09122 0.22559 0.21329 1.17428 0.81396 0.76980 0.26446 0.83318 0.86982 0.89147 0.04667 -0.00744 0.11673 0.51317 0.24317 0.51683 0.26419 0.51661 0.24698 0.51278 0.24332 0.51934 0.24925 0.51986 0.23077 0.51984 0.22368 0.51512 0.23236 0.51787 0.25816 0.48587 0.13127 0.48711 0.14129 0.47844 0.12236 0.48678 0.13795 0.48478 0.13460 -4.1344 6.1440 -1.1030 7.4872 -118.4246 -120.4681 -111.5999 -14.4332 -8.9158 -0.0003 -1.5938 -3.6372 5.2310 -14.4332 -8.9158 -0.0003 -262.8134 57.6037 -16.3624 -32.0915 65.0697 -40.7199 11.0884 5.2709 8.6213 -50.1517 -11243.3313 -1180.8264 -585.8224 -162.5872 -182.3447 -151.1984 54.0760 -30.2332 -35.3915 -1818.0946 -1886.8614 -269.3882 0.2888 -70.1380 1.2420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743875 0.000000 7.580720 9.962456 0.000000 5.201002 2.674057 11.731289 0.000000 8.533035 10.981482 2.703456 12.679426 0.000000 6.525380 4.754644 11.634291 2.740817 12.360529 0.000000 2.781824 5.397573 5.060186 7.530792 5.775232 8.120856 0.000000 2.431987 4.520381 5.780811 6.304735 6.483493 6.630877 1.547996 0.000000 4.293480 6.846149 3.784386 8.826765 4.254260 9.096535 1.521375 2.540268 0.000000 1.265382 2.984917 7.149507 4.961358 8.001908 5.763099 2.569522 1.542292 3.917633 0.000000 2.424970 2.474255 8.156572 3.717719 8.977728 4.265413 3.951792 2.603064 5.141224 1.497718 0.000000 5.135883 7.619286 2.505913 9.547066 3.737071 9.732170 2.554737 3.420212 1.420409 4.761413 5.911882 0.000000 5.189989 7.665410 4.214449 9.533667 3.724935 9.624104 2.561319 3.351141 1.418519 4.746445 5.856937 2.437253 0.000000 2.946266 1.385973 9.466003 2.395346 10.380579 3.693127 5.135720 3.939560 6.443626 2.566257 1.431939 7.203425 7.188210 0.000000 3.701684 3.737652 8.056756 4.193294 8.717340 3.758732 4.483150 2.945084 5.346987 2.540476 1.428086 6.035343 5.902453 2.441099 0.000000 6.508525 8.968281 1.417448 10.795164 2.447508 10.763703 3.846296 4.632889 2.451017 6.063670 7.131407 1.406302 2.801446 8.472692 7.077491 0.000000 6.563867 9.018286 3.680830 10.792741 2.436724 10.674246 3.866838 4.596137 2.470648 6.064428 7.097010 2.829999 1.413836 8.470278 6.974686 2.437260 0.000000 4.360038 2.396974 10.473755 1.406803 11.347006 2.362782 6.394574 5.064592 7.603973 3.853924 2.464591 8.322031 8.277673 1.418033 2.787721 9.523809 9.494688 0.000000 7.135080 9.607834 2.377174 11.378031 1.400745 11.210523 4.374530 5.129504 2.853543 6.632780 7.664639 2.459749 2.440656 9.051504 7.507099 1.419317 1.407083 10.068316 0.000000 4.910963 4.234358 9.221724 3.744847 9.849579 2.512835 5.888328 4.347349 6.703679 3.850678 2.491032 7.337473 7.192462 2.850340 1.406125 8.309353 8.190517 2.439059 8.708049 0.000000 5.167931 3.699053 10.375074 2.464974 11.120403 1.409179 6.716244 5.236871 7.723580 4.359333 2.862031 8.389134 8.288822 2.462664 2.424553 9.462071 9.382147 1.404501 9.927225 1.412946 0.000000 2.723389 5.366579 5.865212 7.618177 6.263620 8.398543 1.104952 2.170239 2.173671 2.800304 4.211575 3.403432 2.742644 5.261878 4.891476 4.580810 4.129805 6.565138 4.885388 6.275863 6.999472 0.000000 2.638152 5.280021 5.107970 7.563318 6.265389 8.392528 1.104821 2.170522 2.177761 2.758924 4.187859 2.702085 3.437026 5.210887 4.908961 4.090607 4.623545 6.528226 4.889715 6.293949 6.991997 1.763346 0.000000 3.150492 4.945761 5.307955 6.482197 6.288741 6.540601 2.186719 1.109105 2.755760 2.177159 2.864049 3.197294 3.706202 4.219396 2.879539 4.336156 4.736634 5.194264 5.002547 4.192595 5.194329 3.089467 2.551774 0.000000 3.165914 4.979917 6.090787 6.500926 6.348711 6.528873 2.184512 1.108580 2.787969 2.182459 2.860769 3.847988 3.120092 4.235033 2.842219 4.852646 4.312535 5.202003 5.056797 4.160170 5.182541 2.516113 3.087616 1.769736 0.000000 4.929454 7.313469 2.780559 9.265088 4.621416 9.581538 2.759744 3.526194 2.183714 4.649067 5.780935 1.098742 3.436191 6.975543 6.012194 2.176063 3.928690 8.102807 3.453460 7.293436 8.249077 3.717794 2.487364 3.142477 4.212160 0.000000 5.025161 7.395800 5.310078 9.238618 4.604504 9.384518 2.765223 3.402661 2.176768 4.618331 5.678156 3.432215 1.096365 6.945176 5.771230 3.897737 2.171073 8.019776 3.428765 7.030867 8.065501 2.558444 3.767527 4.015343 2.946894 4.344701 0.000000 3.998455 4.638223 7.192127 5.285677 7.724620 4.651152 4.040058 2.518741 4.637184 2.736581 2.177192 5.284837 5.099164 3.433188 1.092385 6.208154 6.061261 3.880009 6.563149 2.148689 3.406604 4.560950 4.607815 2.296055 2.223181 5.381242 5.051267 0.000000 7.350731 9.742840 4.533603 11.443791 2.651926 11.227397 4.754117 5.404487 3.467615 6.835335 7.801828 3.923919 2.194388 9.165794 7.609957 3.423086 1.094074 10.142078 2.156805 8.763076 9.974015 4.856075 5.585441 5.619462 4.951657 5.022542 2.521592 6.681942 0.000000 5.858432 5.330121 9.350565 4.645772 9.849156 2.806164 6.486889 4.943986 7.102512 4.718814 3.478607 7.666182 7.478789 3.946127 2.178452 8.494157 8.333457 3.436902 8.810781 1.095822 2.186750 6.935375 6.973142 4.662391 4.616019 7.689697 7.353746 2.477951 8.840706 0.000000 3.724380 0.997883 10.919459 2.091284 11.962660 4.580949 6.395453 5.491145 7.841511 3.964795 3.279021 8.599693 8.648624 1.945369 4.384660 9.946872 9.999577 2.373751 10.593485 4.607035 3.776609 6.347052 6.259602 5.871857 5.907006 8.266579 8.354170 5.372307 10.709333 5.681152 0.000000 7.387042 9.697509 0.986644 11.482039 3.687690 11.489343 5.073991 5.770688 4.010045 7.018886 8.018509 2.603963 4.723890 9.259714 7.996924 2.005573 4.429708 10.273852 3.234225 9.154133 10.236308 5.953679 4.922572 5.216600 6.242613 2.463519 5.809894 7.212577 5.364899 9.338552 10.631632 0.000000 6.123782 3.659723 12.393619 0.990693 13.306043 2.243685 8.341651 7.039780 9.577952 5.780845 4.437376 10.276931 10.243051 3.235069 4.654916 11.481031 11.459658 1.978093 12.038519 3.916374 2.513090 8.463299 8.418817 7.145852 7.158136 10.009430 9.945884 5.730114 12.081978 4.647713 3.064774 12.155222 0.000000 8.884729 11.319772 2.153963 13.016335 0.993420 12.698737 6.159448 6.869499 4.662426 8.368549 9.340173 3.853317 4.398701 10.729874 9.084240 2.451924 3.247401 11.692346 1.958174 10.204280 11.467252 6.756119 6.507946 6.550485 6.857691 4.558574 5.367547 8.102188 3.612708 10.198795 12.295969 3.113950 13.641293 0.000000 7.148653 5.612664 11.688179 3.725777 12.320607 0.986951 8.476024 6.945754 9.320713 6.265140 4.785558 9.915607 9.774102 4.449752 4.002893 10.852079 10.730520 3.220595 11.241326 2.617686 2.001246 8.808570 8.819732 6.769297 6.745266 9.815703 9.559438 4.729204 11.239615 2.500015 5.516991 11.584794 3.205015 12.656300 0.000000 0.7717765 0.0977188 0.0923075 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9507 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.62495436733 -1029.49957440249 0.125379964845 -1029.79505159692 -0.295477194430 -1029.94739757999 -0.152345983078 -1030.01748027463 -0.070082694633 -1030.02942250631 -0.011942231687 -1030.03112006880 -0.001697562485 -1030.03151357198 -0.000393503180 -1030.03153526657 -0.000021694593 -1030.03153762261 -0.000002356040 -1030.03155486218 -0.000017239562 -1030.03155541002 -0.000000547848 -1030.03155531360 0.000000096419 -1030.03155546197 -0.000000148364 -1030.03155546816 -0.000000006195 -1030.03155546832 -0.000000000152 -1030.03155546839 -0.000000000077 -1030.03155546839 0.000000000000 -1030.03155547 18 1.026834936152e+03 -5.511510521201e+03 1.904442397480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 4160749568 MDV= 3756098224 LenX= 3756098224 LenY= 3756041139 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62658638e+00 2.41722634e+00 -4.33963714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003158022 -0.029019285 -0.000734159 0.007977461 -0.012008098 -0.005373188 0.029981040 0.024373803 -0.011800246 -0.013819841 -0.022373567 -0.018418892 0.025851611 0.006457272 0.011689680 -0.034227215 0.001303092 -0.014035873 0.000837279 -0.008711071 0.000354821 -0.011418475 0.003476727 -0.005672670 -0.028666916 -0.014650744 -0.005371454 0.018373968 -0.002707461 0.001119927 0.014984587 0.005067970 0.003437912 0.004475475 0.002703306 0.000982432 0.008940579 -0.001278817 0.011258462 -0.006016279 -0.002886271 0.000850775 -0.003980398 0.016060566 0.004398181 -0.026485452 -0.017467955 0.005299805 0.002746442 -0.003662553 0.009221840 0.003877724 0.018789615 0.011805534 -0.005210881 -0.006155642 0.005278490 0.012199868 0.002199559 0.007775365 0.029410418 -0.003125569 0.010541083 -0.003251510 -0.003522652 0.003037245 -0.003821005 0.000527588 -0.005186080 0.000997626 0.007479409 0.001002637 0.003979752 0.002487813 0.007176296 -0.004762455 0.000982617 -0.006723913 -0.003029806 -0.004492197 0.002773089 0.005490704 -0.001267663 0.000705295 0.006328422 0.001719315 0.002251097 -0.001620007 0.006917430 0.003646506 -0.017274719 -0.005375246 -0.010864556 -0.004725737 0.005123238 -0.012142880 -0.015788961 0.008227417 -0.002133862 0.008098660 0.012072249 -0.011811404 -0.003609984 0.012735805 0.005662705 0.034227215 0.011291225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.05915632086 -1030.05924135173 -0.000085030866 -1030.05924001026 0.000001341472 -1030.05919445794 0.000045552321 -1030.05919469116 -0.000000233224 -1030.05919464560 0.000000045562 -1030.05919475086 -0.000000105259 -1030.05919475703 -0.000000006174 -1030.05919475738 -0.000000000346 -1030.05919475751 -0.000000000130 -1030.05919475751 -0.000000000004 -1030.05919476 11 1.025285208753e+03 -5.451097212548e+03 1.875329185609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 4160749568 MDV= 3756098224 LenX= 3756098224 LenY= 3756041139 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827954 -18.815236 -18.805469 -18.796555 -18.781693 -18.740081 -9.994329 -9.986627 -9.981167 -9.981017 -9.967341 -9.960129 -9.927394 -9.926251 -9.925854 -9.909482 -9.908230 -9.902965 -9.900913 -9.898090 -9.893476 -1.011538 -0.993207 -0.984382 -0.971081 -0.954844 -0.935992 -0.795352 -0.776361 -0.720583 -0.704110 -0.692883 -0.675210 -0.662430 -0.616487 -0.592687 -0.579282 -0.575739 -0.537462 -0.531750 -0.519943 -0.496800 -0.484962 -0.479825 -0.460454 -0.450115 -0.432306 -0.428563 -0.411613 -0.404971 -0.399892 -0.386413 -0.382306 -0.375685 -0.374571 -0.356634 -0.353600 -0.345159 -0.341693 -0.337071 -0.334835 -0.325855 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2.052180 2.290541 2.104569 2.177210 2.784430 2.514180 2.289400 3.173480 2.881418 2.678572 2.963922 2.267671 2.392876 2.455506 2.606890 2.604528 2.204240 2.450158 2.448537 2.493018 2.304231 2.593944 2.388342 2.582879 2.412548 2.514790 2.624136 2.698033 2.747248 2.717695 3.007901 3.053410 3.087632 2.880413 2.983700 2.907154 2.686448 2.908206 2.980788 3.030953 3.016661 2.929061 2.869818 2.908508 2.856002 2.907516 2.885332 2.547847 2.715524 2.880866 2.923088 2.898699 2.918305 2.753693 2.752707 2.878424 2.734206 2.763790 2.775472 2.869449 2.964680 4.975406 5.148650 5.028700 5.041262 5.103338 5.106502 57.410158 57.405876 57.413607 57.411761 57.406629 57.409566 57.407289 57.403749 57.397282 57.396414 57.379023 57.397915 57.393267 57.381727 57.383762 105.846349 105.845202 105.845872 105.844794 105.845018 105.844412 1.025285208753D+03 PT3279S Wed Jun 7 09:01:50 2017 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.185678 -0.374595 -0.458387 -0.457609 -0.418327 -0.449895 -0.584504 -0.516532 0.600563 0.110770 0.284480 -0.628481 -0.442745 0.042784 -0.342453 0.185041 -0.327827 0.004726 0.131728 -0.466396 0.227069 0.243659 0.218987 0.236404 0.243901 0.231413 0.249378 0.256482 0.252519 0.223973 0.382856 0.371609 0.399198 0.375267 0.380621 0.00000 -18.74008 -9.99433 -9.98663 -9.98117 -9.98102 -9.96734 -9.96013 -9.92739 -9.92625 -9.92585 -9.90948 -9.90823 -9.90297 -9.90091 -9.89809 -9.89348 -1.01154 -0.99321 -0.98438 -0.97108 -0.95484 -0.93599 -0.79535 -0.77636 -0.72058 -0.70411 -0.69288 -0.67521 -0.66243 -0.61649 -0.59269 -0.57928 -0.57574 -0.53746 -0.53175 -0.51994 -0.49680 -0.48496 -0.47983 -0.46045 -0.45012 -0.43231 -0.42856 -0.41161 -0.40497 -0.39989 -0.38641 -0.38231 -0.37568 -0.37457 -0.35663 -0.35360 -0.34516 -0.34169 -0.33707 -0.33483 -0.32585 -0.31978 -0.31321 -0.30866 -0.30832 -0.30170 -0.29434 -0.28967 -0.28733 -0.27272 -0.21510 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85912 0.97858 0.86895 1.35975 1.03572 0.96500 0.43503 0.23295 0.32262 1.13234 0.85936 0.95548 0.89997 1.10754 1.10440 1.23446 0.28532 0.34179 0.45750 1.13226 0.85954 0.93962 0.90243 1.20092 1.25388 1.01012 0.45693 0.49133 0.24720 1.13224 0.85955 0.93906 0.90379 0.98217 1.19495 1.29107 0.23432 0.43758 0.51175 1.13230 0.85946 0.94775 0.89991 1.07968 1.21491 1.16166 0.33295 0.43500 0.37211 1.13225 0.85953 0.94107 0.89894 1.11565 1.08436 1.26612 0.38807 0.30568 0.48159 1.17424 0.81415 0.71881 0.70999 0.84584 0.89612 0.93953 0.06513 0.14804 0.26805 1.17428 0.81407 0.72433 0.66134 0.85688 0.90181 0.91534 0.08916 0.17622 0.21356 1.17439 0.81398 0.75253 0.40029 0.87576 0.80801 0.89670 -0.09353 0.06409 -0.25883 1.17463 0.81375 0.78779 0.35939 0.92277 0.82638 0.70873 0.05109 0.07280 0.15763 1.17430 0.81387 0.74494 0.48350 0.88616 0.89113 0.84378 -0.11533 -0.12045 0.15543 1.17431 0.81406 0.74069 0.55767 0.87653 0.84294 0.92143 0.15312 0.23973 0.24912 1.17437 0.81408 0.74765 0.55505 0.88081 0.82634 0.91089 0.14950 0.24003 0.12291 1.17440 0.81385 0.76956 0.35028 0.95233 0.78415 0.80590 0.05059 0.06982 0.15637 1.17437 0.81401 0.75013 0.56694 0.94209 0.88013 0.79110 0.11400 0.06983 0.20045 1.17438 0.81399 0.76490 0.31536 0.88380 0.83139 0.83460 0.06398 0.16203 -0.02384 1.17434 0.81411 0.74906 0.53222 0.88820 0.81915 0.92076 0.09219 0.17996 0.15270 1.17427 0.81397 0.75797 0.33282 0.78744 0.90954 0.88842 0.01961 0.12891 0.20652 1.17439 0.81402 0.76890 0.33345 0.78197 0.84000 0.93002 0.04672 0.13615 0.04354 1.17428 0.81415 0.73866 0.54092 0.89084 0.91104 0.84685 0.03064 0.20092 0.25504 1.17439 0.81398 0.76869 0.30625 0.82261 0.87066 0.85629 -0.00840 0.01635 0.16338 0.51074 0.25600 0.51115 0.25814 0.50892 0.24780 0.50938 0.24835 0.51308 0.25527 0.51591 0.24814 0.51794 0.22737 0.51143 0.24054 0.51215 0.25925 0.47097 0.13971 0.47939 0.14960 0.46710 0.13050 0.47352 0.14525 0.47759 0.14312 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.190271 -0.378158 -0.494215 -0.486482 -0.435732 -0.473272 -0.579909 -0.527000 0.566599 0.125047 0.242665 -0.569601 -0.421618 0.072767 -0.303042 0.179397 -0.322694 -0.019458 0.130847 -0.403349 0.215795 0.233256 0.230717 0.243283 0.242268 0.231651 0.235950 0.254694 0.248027 0.228599 0.389312 0.371008 0.402395 0.381232 0.379292 0.00000 -1.60930805e+00 2.24164975e+00 2.16237943e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0905 5.6977 0.0550 7.0142 -109.9197 -120.8709 -112.9959 -15.0376 -20.9742 -3.0995 4.6758 -6.2754 1.5996 -15.0376 -20.9742 -3.0995 -286.1084 50.0262 -17.9209 -45.5270 70.4029 -54.0970 30.0325 11.2669 26.3190 -49.9306 -11429.6300 -1078.3261 -584.1429 -231.1169 -520.8721 -235.2960 -87.1963 -69.1853 -164.5217 -1941.9406 -1974.9798 -278.2865 -21.4109 -109.4838 -40.9939 0 -1030.0591948 5.526E-9 2.417E-5 3.4763229,-4.6656142,1.1892913,-11.1801128,-15.593774,-2.3043909 C01 [X(C15H14O6)] -1.6093081 2.2416498 0.0216238 @ 0.000006715 0.000047433 0.000019988 -0.000046189 0.000006439 -0.000009907 -0.000001233 -0.000027783 -0.000035460 0.000010171 0.000015158 0.000038180 -0.000003133 0.000003040 -0.000013594 -0.000027464 0.000037070 0.000026813 0.000043584 -0.000008913 0.000012706 -0.000029526 0.000004655 0.000046903 0.000007637 0.000020713 0.000011357 0.000034734 -0.000066365 -0.000015056 -0.000051965 0.000044876 0.000033473 -0.000005128 -0.000012910 -0.000041567 -0.000013061 0.000003900 -0.000002009 0.000001022 0.000016847 0.000023028 0.000045695 -0.000033010 -0.000033069 0.000031234 0.000016058 0.000052908 0.000013852 0.000010434 -0.000009973 0.000003327 -0.000059068 -0.000048209 -0.000019079 -0.000002145 -0.000016178 -0.000064060 0.000021178 0.000021607 0.000047480 -0.000036647 -0.000023884 -0.000012125 -0.000007111 -0.000018191 -0.000004352 0.000005057 0.000007476 -0.000012529 -0.000005042 -0.000012486 0.000014649 0.000002019 -0.000013341 -0.000005018 -0.000011173 0.000014204 -0.000000510 0.000007187 -0.000008753 -0.000005527 0.000009928 -0.000008642 -0.000003870 0.000002715 -0.000004207 0.000007769 -0.000001445 -0.000006190 0.000028226 0.000000454 0.000007447 -0.000012349 0.000005414 0.000017144 0.000017775 0.000008757 -0.000001824 -0.000010524 -0.000009907 0.000006175 0.000013771 -0.000007814 -0.000016870 276.15689999999984 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000073059 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32109.inp" -scrdir="/scratch/" chk=000073059-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 000073059 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000039 0.082393 0.029240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.4236441026 238 560 238 76 76 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 35 35 35 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 0 276.15689999999984 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743875 0.000000 7.580720 9.962455 0.000000 5.201002 2.674057 11.731290 0.000000 8.533035 10.981481 2.703455 12.679427 0.000000 6.525380 4.754644 11.634291 2.740817 12.360530 0.000000 2.781825 5.397573 5.060185 7.530792 5.775232 8.120856 0.000000 2.431988 4.520381 5.780810 6.304735 6.483493 6.630877 1.547996 0.000000 4.293479 6.846148 3.784386 8.826765 4.254260 9.096535 1.521374 2.540268 0.000000 1.265382 2.984916 7.149507 4.961358 8.001908 5.763098 2.569522 1.542293 3.917633 0.000000 2.424970 2.474254 8.156573 3.717719 8.977728 4.265412 3.951793 2.603065 5.141224 1.497718 0.000000 5.135883 7.619285 2.505913 9.547066 3.737072 9.732170 2.554736 3.420211 1.420410 4.761413 5.911882 0.000000 5.189990 7.665409 4.214448 9.533668 3.724934 9.624105 2.561319 3.351140 1.418519 4.746445 5.856938 2.437253 0.000000 2.946266 1.385973 9.466003 2.395346 10.380579 3.693127 5.135720 3.939560 6.443626 2.566257 1.431938 7.203424 7.188211 0.000000 3.701684 3.737651 8.056756 4.193294 8.717340 3.758732 4.483150 2.945084 5.346987 2.540476 1.428087 6.035342 5.902453 2.441099 0.000000 6.508525 8.968281 1.417448 10.795164 2.447508 10.763703 3.846295 4.632888 2.451017 6.063670 7.131407 1.406302 2.801445 8.472692 7.077491 0.000000 6.563867 9.018286 3.680829 10.792742 2.436724 10.674246 3.866838 4.596136 2.470648 6.064428 7.097010 2.829999 1.413835 8.470278 6.974686 2.437259 0.000000 4.360038 2.396974 10.473755 1.406804 11.347006 2.362781 6.394575 5.064593 7.603973 3.853924 2.464591 8.322031 8.277673 1.418033 2.787722 9.523808 9.494688 0.000000 7.135080 9.607834 2.377173 11.378031 1.400744 11.210524 4.374530 5.129503 2.853544 6.632781 7.664639 2.459749 2.440656 9.051504 7.507099 1.419317 1.407083 10.068316 0.000000 4.910962 4.234358 9.221724 3.744847 9.849579 2.512835 5.888328 4.347349 6.703679 3.850677 2.491032 7.337472 7.192462 2.850340 1.406125 8.309352 8.190517 2.439059 8.708049 0.000000 5.167931 3.699053 10.375074 2.464974 11.120404 1.409179 6.716244 5.236872 7.723580 4.359334 2.862031 8.389134 8.288823 2.462664 2.424554 9.462071 9.382148 1.404501 9.927226 1.412946 0.000000 2.723390 5.366578 5.865212 7.618178 6.263620 8.398543 1.104953 2.170240 2.173671 2.800304 4.211575 3.403432 2.742644 5.261878 4.891476 4.580809 4.129805 6.565138 4.885389 6.275863 6.999473 0.000000 2.638152 5.280020 5.107970 7.563318 6.265389 8.392528 1.104821 2.170522 2.177761 2.758924 4.187859 2.702085 3.437026 5.210887 4.908961 4.090607 4.623546 6.528226 4.889716 6.293949 6.991997 1.763347 0.000000 3.150492 4.945761 5.307955 6.482197 6.288741 6.540601 2.186719 1.109105 2.755760 2.177159 2.864050 3.197294 3.706202 4.219396 2.879539 4.336156 4.736633 5.194264 5.002547 4.192595 5.194330 3.089467 2.551774 0.000000 3.165913 4.979916 6.090786 6.500926 6.348711 6.528874 2.184511 1.108579 2.787968 2.182459 2.860770 3.847987 3.120092 4.235033 2.842219 4.852645 4.312535 5.202003 5.056798 4.160170 5.182542 2.516112 3.087615 1.769735 0.000000 4.929453 7.313468 2.780559 9.265088 4.621416 9.581538 2.759743 3.526193 2.183713 4.649067 5.780935 1.098741 3.436190 6.975543 6.012193 2.176063 3.928690 8.102806 3.453460 7.293435 8.249077 3.717794 2.487364 3.142476 4.212159 0.000000 5.025161 7.395799 5.310078 9.238618 4.604504 9.384517 2.765223 3.402660 2.176768 4.618331 5.678156 3.432216 1.096366 6.945176 5.771229 3.897737 2.171073 8.019776 3.428766 7.030867 8.065501 2.558444 3.767528 4.015343 2.946894 4.344701 0.000000 3.998456 4.638223 7.192127 5.285678 7.724619 4.651152 4.040059 2.518741 4.637184 2.736582 2.177193 5.284837 5.099164 3.433189 1.092385 6.208154 6.061261 3.880009 6.563149 2.148689 3.406605 4.560951 4.607816 2.296055 2.223182 5.381242 5.051267 0.000000 7.350731 9.742839 4.533603 11.443791 2.651926 11.227397 4.754117 5.404487 3.467615 6.835335 7.801828 3.923919 2.194388 9.165794 7.609957 3.423085 1.094075 10.142078 2.156805 8.763076 9.974015 4.856075 5.585442 5.619462 4.951657 5.022542 2.521592 6.681942 0.000000 5.858431 5.330120 9.350565 4.645772 9.849155 2.806165 6.486888 4.943986 7.102511 4.718814 3.478607 7.666182 7.478788 3.946127 2.178452 8.494156 8.333456 3.436901 8.810780 1.095822 2.186750 6.935375 6.973142 4.662391 4.616019 7.689696 7.353746 2.477951 8.840706 0.000000 3.724380 0.997884 10.919459 2.091285 11.962660 4.580949 6.395453 5.491145 7.841510 3.964795 3.279020 8.599693 8.648624 1.945370 4.384661 9.946871 9.999577 2.373751 10.593485 4.607035 3.776609 6.347052 6.259602 5.871857 5.907006 8.266578 8.354169 5.372308 10.709333 5.681152 0.000000 7.387043 9.697509 0.986645 11.482040 3.687691 11.489344 5.073991 5.770688 4.010046 7.018887 8.018510 2.603963 4.723890 9.259714 7.996924 2.005574 4.429708 10.273853 3.234225 9.154133 10.236309 5.953680 4.922573 5.216600 6.242614 2.463520 5.809896 7.212577 5.364899 9.338552 10.631632 0.000000 6.123782 3.659723 12.393619 0.990693 13.306043 2.243684 8.341652 7.039781 9.577952 5.780845 4.437376 10.276931 10.243051 3.235069 4.654916 11.481031 11.459658 1.978093 12.038519 3.916374 2.513090 8.463300 8.418818 7.145852 7.158136 10.009430 9.945884 5.730115 12.081978 4.647713 3.064775 12.155223 0.000000 8.884729 11.319771 2.153963 13.016335 0.993421 12.698738 6.159447 6.869499 4.662427 8.368550 9.340174 3.853317 4.398701 10.729874 9.084240 2.451925 3.247402 11.692346 1.958175 10.204280 11.467253 6.756119 6.507946 6.550485 6.857692 4.558574 5.367548 8.102188 3.612709 10.198795 12.295970 3.113951 13.641293 0.000000 7.148653 5.612663 11.688179 3.725778 12.320606 0.986952 8.476024 6.945754 9.320712 6.265140 4.785557 9.915606 9.774102 4.449751 4.002893 10.852078 10.730520 3.220595 11.241326 2.617685 2.001245 8.808570 8.819732 6.769297 6.745266 9.815703 9.559437 4.729203 11.239615 2.500015 5.516991 11.584794 3.205015 12.656300 0.000000 C15H14O6 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 0 276.15689999999984 AuxInfo=1/0/N:7,13,15,8,17,20,12,9,11,10,19,21,16,14,18,1,5,6,3,2,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35O1OOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s10;s9;s9;s2s11;s11;s3s12;s13;s4s14;s5s16s17;s15;s6s18s20;s7;s7;s8;s8;s12;s13;s15;s17;s20;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7717767 0.0977188 0.0923075 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= 11935 NPrTT= 61908 LenC2= 9507 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.67838855081 -1029.22517353869 0.453215012117 -1029.68378190140 -0.458608362710 -1029.90082915746 -0.217047256054 -1029.99010757108 -0.089278413623 -1030.05091844865 -0.060810877571 -1030.05744989823 -0.006531449577 -1030.05883930558 -0.001389407352 -1030.05911632257 -0.000277016994 -1030.05914460174 -0.000028279170 -1030.05914820391 -0.000003602165 -1030.05922868241 -0.000080478503 -1030.05923168236 -0.000002999952 -1030.05923079695 0.000000885414 -1030.05923196456 -0.000001167612 -1030.05923200494 -0.000000040381 -1030.05923200703 -0.000000002088 -1030.05923200712 -0.000000000087 -1030.05923200713 -0.000000000006 -1030.05923200713 -0.000000000007 -1030.05923201 20 1.025284964077e+03 -5.451096607737e+03 1.875328767551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 680000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.22D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.57D+02 2.53D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.57D-01 1.07D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.08D-03 3.32D-03. 86 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.33D-07 3.43D-05. 18 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.07D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.275 -9.552 173.441 -0.371 -5.005 131.049 448.931 -34.900 392.169 -2.345 -15.318 253.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3130.200S Wed Jun 7 09:17:48 2017 -18.82796 -18.81524 -18.80548 -18.79655 -18.78169 -18.74008 -9.99433 -9.98663 -9.98117 -9.98102 -9.96735 -9.96013 -9.92740 -9.92625 -9.92585 -9.90949 -9.90824 -9.90297 -9.90093 -9.89810 -9.89348 -1.01154 -0.99321 -0.98439 -0.97108 -0.95485 -0.93599 -0.79536 -0.77637 -0.72058 -0.70411 -0.69288 -0.67522 -0.66243 -0.61649 -0.59269 -0.57929 -0.57574 -0.53746 -0.53175 -0.51995 -0.49680 -0.48496 -0.47983 -0.46045 -0.45012 -0.43231 -0.42857 -0.41161 -0.40498 -0.39989 -0.38642 -0.38231 -0.37569 -0.37457 -0.35664 -0.35360 -0.34516 -0.34170 -0.33707 -0.33484 -0.32586 -0.31978 -0.31321 -0.30866 -0.30832 -0.30170 -0.29434 -0.28967 -0.28733 -0.27273 -0.21510 -0.21193 -0.20072 -0.18961 -0.17736 -0.08458 -0.04127 -0.03107 -0.01892 -0.01181 0.00128 0.01253 0.03193 0.06600 0.07456 0.08405 0.09332 0.10046 0.10705 0.10932 0.11220 0.13114 0.13533 0.14139 0.14959 0.15720 0.16115 0.16703 0.16920 0.17408 0.17976 0.18973 0.19695 0.20864 0.21856 0.23073 0.23648 0.23936 0.24308 0.25291 0.26004 0.26327 0.27882 0.28786 0.29210 0.30333 0.31221 0.31564 0.32001 0.32424 0.32864 0.33526 0.34915 0.35284 0.35656 0.36704 0.36967 0.37494 0.37907 0.38165 0.38441 0.39080 0.39700 0.39989 0.40558 0.40869 0.41206 0.42540 0.43497 0.44331 0.45443 0.45811 0.46443 0.48427 0.49996 0.50112 0.50231 0.50866 0.51241 0.52396 0.52557 0.53630 0.54844 0.56097 0.57329 0.59021 0.60699 0.62203 0.62719 0.64118 0.64947 0.65574 0.66261 0.68345 0.70804 0.71851 0.72416 0.73155 0.73788 0.75157 0.76445 0.77939 0.78702 0.79601 0.81518 0.82081 0.82937 0.84162 0.86065 0.86828 0.87421 0.88648 0.90453 0.91568 0.93709 0.94189 0.95892 0.98241 0.99473 1.00217 1.04377 1.04773 1.06521 1.08291 1.08628 1.09732 1.09786 1.10569 1.12110 1.14845 1.16314 1.17702 1.18158 1.18884 1.24194 1.30350 1.33945 1.39984 1.41699 1.50601 1.65971 1.68789 1.70271 1.73133 1.75149 1.75983 22.24205 22.32880 22.51955 22.53420 22.54722 22.58024 22.58681 22.62171 22.65332 22.68121 22.68872 22.69731 22.70092 22.76772 22.78523 41.47847 41.49946 41.50399 41.52224 41.53339 41.56220 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.190272 -0.378161 -0.494208 -0.486486 -0.435725 -0.473244 -0.580006 -0.526915 0.566589 0.125069 0.242639 -0.569536 -0.421575 0.072810 -0.303116 0.179257 -0.322657 -0.019465 0.130790 -0.403262 0.215643 0.233292 0.230744 0.243287 0.242258 0.231653 0.235971 0.254722 0.248026 0.228603 0.389310 0.371032 0.402393 0.381237 0.379300 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 O O O O O O C C C C C C C C C C C C C C C -0.190272 0.011149 -0.123176 -0.084093 -0.054488 -0.093943 -0.115969 -0.041370 0.566589 0.125069 0.242639 -0.337883 -0.185603 0.072810 -0.048394 0.179257 -0.074631 -0.019465 0.130790 -0.174659 0.215643 0.00000 1.56564846e+00 2.08318458e+00 9.08609557e-01 2.70275111e+02 -9.55171672e+00 1.73441285e+02 -3.71087333e-01 -5.00529873e+00 1.31048650e+02 -3.6387 0.0007 0.0007 0.0009 3.6943 9.0771 14.9939 19.9687 33.6905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8432 19.4031 33.6562 35.2156 68.6209 107.4120 116.0357 152.7717 153.1572 205.1418 236.4034 262.3856 265.9498 269.7052 275.5737 284.2131 296.0214 300.4815 313.9775 315.0285 359.8127 409.7998 412.9306 435.8578 444.3819 476.0098 497.7547 506.7952 507.9951 551.6022 562.8153 569.4738 574.4586 596.0437 613.6222 619.8648 671.5672 713.0744 714.6500 736.5490 754.1536 758.4043 786.0742 800.4000 821.4076 842.0167 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