Gaussian 09 GINC-KIMIK2020 CBGUSER 000254456 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,19,20,9,10,11,12,13,14,17,18,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.2,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:40OOOOO1O1N1N1C3C3CCC3C3C3C3C3C3C2C2CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9;s2s10;s9s14;s10s13;s3s5s11;s4s6s12;s7s11;s8s12;s3;s4;s21;s22;s11;s12;s15;s16;s1;s2;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32667.inp" -scrdir="/scratch/" chk=000254456.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254456 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 21 21 21 22 22 22 23 23 23 24 24 24 13 29 14 30 17 21 18 22 17 18 19 20 11 13 15 12 14 16 17 19 25 18 20 26 16 15 27 28 23 31 32 24 33 34 35 36 37 38 39 40 1.3642 1.0101 1.3643 1.0101 1.3553 1.4743 1.3553 1.4743 1.2115 1.2115 1.1538 1.1538 1.5101 1.4142 1.3964 1.5101 1.4142 1.3964 1.5333 1.4604 1.1385 1.5333 1.4604 1.1385 1.407 1.4069 1.0928 1.0928 1.5103 1.1064 1.1042 1.5103 1.1064 1.1042 1.0981 1.0986 1.1013 1.0981 1.0986 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 14 17 18 11 11 13 12 12 14 9 9 9 17 17 19 10 10 10 18 18 20 1 1 9 2 2 10 9 9 14 10 10 13 3 3 5 4 4 6 3 3 3 23 23 31 4 4 4 24 24 33 21 21 21 35 35 36 22 22 22 38 38 39 1 2 3 4 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 29 30 21 22 13 15 15 14 16 16 17 19 25 19 25 25 18 20 26 20 26 26 9 16 16 10 15 15 14 27 27 13 28 28 5 11 11 6 12 12 23 31 32 31 32 32 24 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.4743 113.4714 118.3448 118.3448 123.5848 118.1893 118.2068 123.5819 118.1918 118.2073 110.8403 111.7558 109.0586 109.6484 107.8272 107.5737 110.8362 111.7578 109.059 109.6495 107.8286 107.573 125.6034 113.3824 120.9856 125.5991 113.3867 120.9855 120.7575 121.5047 117.7361 120.7571 121.5066 117.7346 124.3754 108.6585 126.9647 124.3758 108.6583 126.9645 109.7717 100.0304 108.165 113.6655 113.1469 111.1407 109.7714 100.0306 108.165 113.6656 113.1469 111.1408 111.3768 111.9206 111.62 107.4015 107.106 107.1484 111.3769 111.9206 111.62 107.4015 107.1061 107.1483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 7 8 7 8 19 20 19 20 11 12 11 12 1 2 1 2 -1 -1 -2 -2 180.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9853 179.2706 179.2666 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 29 29 30 30 21 21 17 17 17 22 22 18 18 18 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 9 9 19 19 25 25 10 10 20 20 26 26 1 1 9 9 2 2 10 10 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 13 13 14 14 17 17 21 21 21 18 18 22 22 22 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 9 16 10 15 5 11 23 31 32 6 12 24 33 34 17 19 25 17 19 25 1 16 1 16 14 27 14 27 18 20 26 18 20 26 2 15 2 15 13 28 13 28 3 5 3 5 3 5 4 6 4 6 4 6 10 28 10 28 9 27 9 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -21.7193 160.2178 -21.77 160.1729 -1.121 179.2935 -75.4213 164.794 48.4665 -1.1203 179.2943 -75.4234 164.7919 48.4642 63.3035 -59.3322 -178.1359 -118.3146 119.0498 0.2461 -2.5002 175.4258 179.1181 -2.956 -176.8846 2.6216 1.5858 -178.9079 63.3196 -59.316 -178.1203 -118.2965 119.0679 0.2636 -2.4913 175.4284 179.125 -2.9552 -176.8871 2.6192 1.5851 -178.9085 117.1775 -62.3943 -118.9717 61.4565 -2.126 178.3021 117.1815 -62.3903 -118.9672 61.461 -2.1209 178.3073 179.5348 0.0103 1.3719 -178.1526 179.5284 0.004 1.3712 -178.1532 -171.1346 -50.8891 69.2014 -60.0583 60.1872 -179.7222 67.9375 -171.817 -51.7265 -171.1346 -50.8891 69.2013 -60.0582 60.1873 -179.7223 67.9376 -171.8168 -51.7264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12574 LenP2D= 39128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00327 0.00465 0.00565 0.00629 0.00709 0.00803 0.01016 0.01176 0.01290 0.01295 0.01324 0.01524 0.01544 0.02029 0.02052 0.02070 0.02073 0.02100 0.02150 0.02216 0.02283 0.02284 0.02571 0.03922 0.05032 0.05143 0.05175 0.05431 0.05501 0.05635 0.05651 0.05801 0.05921 0.05947 0.06367 0.06861 0.07678 0.07714 0.10706 0.10749 0.11593 0.11636 0.13712 0.13725 0.15258 0.15882 0.15989 0.15999 0.16000 0.16000 0.16000 0.16028 0.16100 0.18806 0.18829 0.20634 0.20876 0.22070 0.23068 0.23520 0.23869 0.23946 0.24150 0.24629 0.24967 0.24992 0.25000 0.25000 0.25583 0.26670 0.28036 0.29014 0.29761 0.29804 0.30090 0.31019 0.31315 0.31425 0.32369 0.32983 0.33018 0.33189 0.33220 0.33540 0.33619 0.33842 0.33882 0.33895 0.33916 0.34461 0.34488 0.34613 0.35224 0.36771 0.36881 0.37855 0.41263 0.41812 0.44543 0.45024 0.45300 0.45775 0.46435 0.51624 0.52876 0.53638 0.58424 0.66529 0.68196 0.82025 0.99294 1.25770 1.31971 RFO step: Lambda=-5.57380679D-07. 1 2 3 0.00151315 0.00000101 0.00000000 0.00000049 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.63254 1.90471 2.63253 1.90473 2.58241 2.85519 2.58240 2.85519 2.38367 2.38367 2.25281 2.25281 2.91025 2.70019 2.66498 2.91028 2.70022 2.66498 2.91459 2.80143 2.08438 2.91461 2.80143 2.08437 2.66944 2.66945 2.06917 2.06917 2.88832 2.07970 2.08529 2.88832 2.07970 2.08529 2.08899 2.08468 2.08374 2.08899 2.08468 2.08374 1.95402 1.95406 2.04580 2.04580 2.13242 2.06689 2.08330 2.13250 2.06681 2.08329 1.94716 1.95809 1.89233 1.90883 1.87363 1.88059 1.94727 1.95811 1.89226 1.90889 1.87352 1.88057 2.17286 2.03737 2.07191 2.17291 2.03731 2.07191 2.12654 2.11023 2.04636 2.12655 2.11023 2.04636 2.17400 1.94950 2.15936 2.17397 1.94949 2.15942 1.92518 1.79533 1.88413 1.96600 1.95433 1.93086 1.92518 1.79533 1.88413 1.96600 1.95433 1.93086 1.90582 1.93943 1.94056 1.88709 1.88540 1.90399 1.90582 1.93943 1.94056 1.88709 1.88540 1.90399 3.16670 3.16660 3.12894 3.12896 -0.46197 2.72962 -0.46199 2.72978 -0.00753 -3.12268 -1.49589 2.68645 0.64451 -0.00732 -3.12288 -1.49585 2.68649 0.64456 1.09178 -1.05698 -3.13173 -2.08657 2.04786 -0.02690 -0.05180 3.03889 3.12689 -0.06561 -3.07450 0.05570 0.03140 -3.12159 1.09283 -1.05610 -3.13080 -2.08559 2.04867 -0.02604 -0.05160 3.03890 3.12716 -0.06553 -3.07451 0.05579 0.03132 -3.12156 1.97546 -1.13995 -2.13116 1.03662 -0.09540 3.07237 1.97545 -1.14037 -2.13103 1.03634 -0.09533 3.07204 3.12939 -0.00131 0.03477 -3.09593 3.12914 -0.00146 0.03469 -3.09591 -3.05988 -0.97979 1.14461 -1.06489 1.01520 3.13959 1.12462 -3.07847 -0.95408 -3.05986 -0.97978 1.14462 -1.06488 1.01521 3.13960 1.12464 -3.07846 -0.95406 0.00009 0.00009 0.00012 0.00003 0.00006 0.00001 0.00009 0.00001 0.00010 0.00009 -0.00011 -0.00011 0.00004 0.00008 0.00008 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00007 0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00020 0.00016 0.00006 0.00005 0.00012 -0.00009 -0.00003 -0.00006 0.00005 0.00001 0.00007 -0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00009 0.00003 0.00004 0.00001 0.00004 -0.00002 0.00015 -0.00012 -0.00004 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00007 0.00006 -0.00013 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00013 -0.00005 0.00011 -0.00010 0.00012 -0.00010 0.00012 0.00024 0.00023 -0.00010 -0.00010 0.00003 0.00001 0.00010 0.00000 -0.00002 0.00009 -0.00026 0.00005 0.00009 -0.00028 0.00004 0.00009 0.00008 0.00007 -0.00005 -0.00005 0.00007 0.00002 -0.00002 0.00007 0.00002 -0.00002 0.00003 -0.00005 -0.00009 0.00003 -0.00005 -0.00009 0.00045 0.00042 0.00014 0.00014 0.00014 -0.00010 -0.00004 0.00005 -0.00002 -0.00003 0.00033 -0.00019 -0.00005 0.00013 -0.00003 -0.00021 0.00022 -0.00021 0.00002 0.00008 0.00008 -0.00019 0.00034 -0.00026 -0.00007 0.00029 -0.00021 -0.00007 0.00013 -0.00014 0.00002 0.00012 -0.00014 0.00002 -0.00007 0.00024 -0.00015 -0.00004 0.00026 -0.00021 -0.00002 -0.00014 -0.00012 0.00003 0.00000 0.00023 -0.00002 -0.00014 -0.00012 0.00003 0.00000 0.00023 -0.00007 -0.00008 -0.00001 -0.00013 0.00014 0.00015 -0.00007 -0.00008 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-0.00021 0.00012 -0.00014 -0.00007 -0.00001 -0.00001 0.00010 0.00012 -0.00014 -0.00007 -0.00001 -0.00001 0.00010 -0.00012 -0.00003 0.00000 -0.00010 0.00010 0.00016 -0.00012 -0.00004 -0.00001 -0.00010 0.00010 0.00016 0.00046 0.00056 -0.00065 -0.00073 0.00005 -0.00030 0.00006 -0.00048 0.00085 0.00007 0.00054 0.00057 0.00056 0.00060 0.00032 0.00054 0.00057 0.00055 -0.00005 -0.00031 -0.00008 -0.00025 -0.00051 -0.00028 0.00002 0.00038 0.00023 0.00058 0.00007 0.00010 -0.00011 -0.00009 -0.00110 -0.00119 -0.00101 -0.00122 -0.00131 -0.00113 -0.00018 0.00037 -0.00005 0.00050 0.00009 0.00000 -0.00003 -0.00012 0.00052 -0.00025 0.00066 -0.00011 0.00046 -0.00031 0.00049 0.00021 0.00048 0.00020 0.00034 0.00006 -0.00016 -0.00008 -0.00050 -0.00042 0.00010 0.00007 -0.00042 -0.00045 0.00101 0.00078 0.00096 0.00090 0.00067 0.00086 0.00102 0.00079 0.00098 0.00100 0.00078 0.00096 0.00090 0.00067 0.00086 0.00102 0.00079 0.00097 2.63260 1.90486 2.63260 1.90486 2.58245 2.85523 2.58245 2.85523 2.38381 2.38381 2.25273 2.25273 2.91027 2.70022 2.66511 2.91028 2.70022 2.66510 2.91445 2.80146 2.08447 2.91445 2.80145 2.08447 2.66952 2.66952 2.06910 2.06910 2.88843 2.07975 2.08528 2.88843 2.07975 2.08528 2.08902 2.08461 2.08363 2.08902 2.08461 2.08363 1.95472 1.95472 2.04593 2.04593 2.13253 2.06681 2.08326 2.13253 2.06681 2.08326 1.94735 1.95801 1.89236 1.90897 1.87350 1.88042 1.94734 1.95802 1.89236 1.90897 1.87351 1.88042 2.17319 2.03712 2.07184 2.17319 2.03712 2.07185 2.12667 2.11008 2.04638 2.12667 2.11008 2.04638 2.17396 1.94971 2.15921 2.17396 1.94971 2.15921 1.92530 1.79519 1.88406 1.96599 1.95432 1.93096 1.92531 1.79519 1.88406 1.96599 1.95432 1.93096 1.90570 1.93939 1.94055 1.88699 1.88550 1.90415 1.90570 1.93939 1.94056 1.88698 1.88550 1.90415 3.16716 3.16716 3.12829 3.12822 -0.46191 2.72932 -0.46193 2.72929 -0.00668 -3.12261 -1.49535 2.68702 0.64507 -0.00673 -3.12256 -1.49531 2.68706 0.64511 1.09173 -1.05729 -3.13181 -2.08682 2.04735 -0.02718 -0.05177 3.03927 3.12711 -0.06503 -3.07442 0.05580 0.03128 -3.12168 1.09173 -1.05728 -3.13181 -2.08681 2.04736 -0.02717 -0.05177 3.03927 3.12711 -0.06504 -3.07442 0.05580 0.03129 -3.12168 1.97598 -1.14020 -2.13050 1.03650 -0.09494 3.07207 1.97594 -1.14016 -2.13055 1.03654 -0.09499 3.07211 3.12923 -0.00139 0.03427 -3.09635 3.12923 -0.00139 0.03427 -3.09635 -3.05887 -0.97901 1.14557 -1.06399 1.01587 3.14045 1.12564 -3.07768 -0.95310 -3.05886 -0.97900 1.14558 -1.06398 1.01588 3.14046 1.12565 -3.07767 -0.95309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000044 0.008271 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.700295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 21 21 21 22 22 22 23 23 23 24 24 24 13 29 14 30 17 21 18 22 17 18 19 20 11 13 15 12 14 16 17 19 25 18 20 26 16 15 27 28 23 31 32 24 33 34 35 36 37 38 39 40 1.3931 1.0079 1.3931 1.0079 1.3666 1.5109 1.3665 1.5109 1.2614 1.2614 1.1921 1.1921 1.54 1.4289 1.4102 1.5401 1.4289 1.4102 1.5423 1.4825 1.103 1.5423 1.4825 1.103 1.4126 1.4126 1.095 1.095 1.5284 1.1005 1.1035 1.5284 1.1005 1.1035 1.1054 1.1032 1.1027 1.1054 1.1032 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 14 17 18 11 11 13 12 12 14 9 9 9 17 17 19 10 10 10 18 18 20 1 1 9 2 2 10 9 9 14 10 10 13 3 3 5 4 4 6 3 3 3 23 23 31 4 4 4 24 24 33 21 21 21 35 35 36 22 22 22 38 38 39 1 2 3 4 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 29 30 21 22 13 15 15 14 16 16 17 19 25 19 25 25 18 20 26 20 26 26 9 16 16 10 15 15 14 27 27 13 28 28 5 11 11 6 12 12 23 31 32 31 32 32 24 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.9573 111.9594 117.2155 117.2155 122.1785 118.4239 119.3645 122.1833 118.4197 119.3638 111.5642 112.1902 108.4224 109.368 107.3511 107.7498 111.5704 112.1914 108.4186 109.3712 107.3446 107.7488 124.4956 116.7324 118.7118 124.4986 116.7294 118.7115 121.842 120.9071 117.2479 121.8422 120.907 117.2478 124.5612 111.6983 123.7221 124.5592 111.6976 123.7254 110.3047 102.8649 107.9529 112.6435 111.9749 110.6301 110.3049 102.8647 107.9528 112.6435 111.9749 110.6301 109.1955 111.1211 111.1858 108.1222 108.0255 109.0904 109.1953 111.1211 111.1859 108.1221 108.0256 109.0905 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 A65 A66 A67 7 8 7 19 20 19 11 12 11 1 2 1 -1 -1 -2 181.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4329 179.275 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 29 29 30 30 21 21 17 17 17 22 22 18 18 18 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 9 9 19 19 25 25 10 10 20 20 26 26 1 1 9 9 2 2 10 10 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 1 1 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 13 14 14 17 17 21 21 21 18 18 22 22 22 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 16 10 15 5 11 23 31 32 6 12 24 33 34 17 19 25 17 19 25 1 16 1 16 14 27 14 27 18 20 26 18 20 26 2 15 2 15 13 28 13 28 3 5 3 5 3 5 4 6 4 6 4 6 10 28 10 28 9 27 9 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -26.4687 156.3955 -26.4703 156.4046 -0.4315 -178.9164 -85.7081 153.9222 36.9279 -0.4196 -178.928 -85.7057 153.9246 36.9305 62.5545 -60.5604 -179.4352 -119.5516 117.3335 -1.5413 -2.9677 174.1155 179.1575 -3.7592 -176.1558 3.1915 1.7989 -178.8538 62.6146 -60.5099 -179.3817 -119.4954 117.3801 -1.4917 -2.9564 174.116 179.1729 -3.7548 -176.1567 3.1966 1.7944 -178.8524 113.1855 -65.3143 -122.1064 59.3937 -5.4661 176.034 113.1847 -65.3383 -122.0991 59.3779 -5.4619 176.0151 179.3008 -0.075 1.9922 -177.3836 179.2864 -0.0837 1.9877 -177.3824 -175.3181 -56.1377 65.5811 -61.014 58.1664 179.8853 64.4362 -176.3834 -54.6646 -175.3173 -56.137 65.582 -61.0132 58.1671 179.886 64.437 -176.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 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7.378368 0.000000 3.193887 5.841135 3.450123 8.407929 3.006433 7.901289 1.192137 7.560327 2.508763 5.091997 1.482451 6.548216 3.146370 4.752535 3.558833 4.420409 2.468396 7.599111 0.000000 5.841688 3.193214 8.408039 3.450105 7.900622 3.006441 7.560272 1.192137 5.092094 2.508796 6.548335 1.482452 4.752840 3.146098 4.420290 3.559168 7.599026 2.468453 7.000702 0.000000 5.333350 7.513263 1.510901 9.410141 2.789829 8.966203 5.659652 10.491905 4.747147 7.144533 3.822889 8.593588 5.386403 6.640351 5.475633 6.575161 2.457404 8.913363 4.740030 9.594881 0.000000 7.512254 5.335554 9.410526 1.510902 8.965650 2.789786 10.491973 5.659558 7.144868 4.747341 8.593965 3.822891 6.639949 5.387536 6.576167 5.475061 8.913542 2.457402 9.595043 4.739976 10.030429 0.000000 6.048370 8.779069 2.494323 10.765271 3.357879 10.369326 5.733085 11.604290 5.737139 8.328581 4.548959 9.813928 6.334711 7.857267 6.605951 7.635706 3.221781 10.263648 5.063562 10.756793 1.528433 11.457721 0.000000 8.778181 6.050292 10.765706 2.494327 10.368715 3.357707 11.604251 5.732835 8.328850 5.737233 9.814265 4.548862 7.856886 6.335642 7.636565 6.605410 10.263805 3.221761 10.756880 5.063373 11.457794 1.528433 12.889565 0.000000 4.111264 4.781101 2.388943 7.968478 3.320513 7.025879 3.177871 7.460776 2.159156 4.818329 1.103004 6.330211 3.479804 3.978921 2.567377 4.601609 2.147113 7.035643 2.100301 6.845331 3.899545 8.937434 4.637747 10.103750 0.000000 4.780959 4.111426 7.968126 2.388810 7.024778 3.320466 7.460382 3.177897 4.818183 2.159120 6.330000 1.103003 3.978752 3.479829 4.601558 2.567227 7.035160 2.147036 6.844971 2.100289 8.936755 3.899410 10.103063 4.637512 6.898658 0.000000 4.671404 2.554887 4.047840 6.353133 4.827258 4.989961 4.804485 5.714508 2.184954 3.423072 2.738058 4.740306 3.452457 2.147261 1.094957 3.894777 3.834959 5.232540 3.797909 5.122522 5.425024 7.244254 6.528530 8.246171 2.302161 5.566459 0.000000 2.554945 4.671451 6.352201 4.046638 4.988477 4.826783 5.715043 4.805306 3.423052 2.184957 4.740215 2.737985 2.147255 3.452472 3.894778 1.094957 5.231714 3.834213 5.122767 3.798437 7.242776 5.423710 8.244862 6.527355 5.566488 2.301973 4.989454 0.000000 1.007930 6.116497 3.762011 7.040092 1.749042 7.275165 3.522421 7.584611 2.634767 4.438685 2.682363 5.754778 2.001659 4.754566 4.009324 3.226897 2.435773 6.664137 2.867154 6.701563 4.480290 8.165652 5.090767 9.493999 3.772084 5.695711 4.771696 3.502147 0.000000 6.116613 1.007940 7.040969 3.764016 7.275381 1.751576 7.583914 3.520778 4.438743 2.634871 5.754852 2.682586 4.754668 2.001686 3.226918 4.009457 6.664679 2.437504 6.701157 2.866190 8.166648 4.482865 9.494892 5.092931 5.695860 3.772454 3.502129 4.771849 6.667207 0.000000 6.159121 7.560604 2.057777 9.599269 3.771696 8.984230 6.475384 10.796936 5.255477 7.501764 4.433480 8.911680 6.024519 6.857361 5.737116 7.111080 3.261748 9.073371 5.497541 9.904778 1.100532 10.087278 2.200562 11.490079 4.285873 9.347382 5.534397 7.845785 5.381771 8.185835 0.000000 4.909835 7.525911 2.127985 8.881252 2.476535 8.687470 5.943289 10.343883 4.721475 6.871584 4.062534 8.252076 5.088345 6.563007 5.542361 6.196258 2.582608 8.529266 5.009701 9.370861 1.103486 9.471800 2.194548 10.943089 4.377967 8.490286 5.687310 6.742458 4.074293 8.081896 1.812350 0.000000 7.559359 6.161342 9.599516 2.057775 8.983576 3.771694 10.796909 6.475308 7.502054 5.255680 8.911974 4.433510 6.856850 6.025676 7.112097 5.736458 9.073447 3.261751 9.904845 5.497502 10.087116 1.100532 11.489796 2.200562 9.347960 4.285765 7.847296 5.532893 8.184648 5.384396 10.181719 9.425459 0.000000 7.524986 4.912465 8.881963 2.127984 8.687272 2.476567 10.344276 5.943261 6.872151 4.721784 8.252737 4.062592 6.562739 5.089743 6.197567 5.541882 8.529775 2.582618 9.371336 5.009724 9.472140 1.103486 10.943384 2.194549 8.491243 4.377895 6.744331 5.686070 8.080946 4.077248 9.425938 8.969117 1.812350 0.000000 6.868809 9.656296 3.447412 11.412349 4.171733 11.098585 6.788802 12.537301 6.699816 9.182913 5.594662 10.633123 7.216156 8.750541 7.550870 8.472767 4.198868 10.995787 6.138181 11.646972 2.160826 12.013760 1.105446 13.475754 5.695198 10.889912 7.484537 9.026972 5.901639 10.322855 2.540832 2.554852 11.974774 11.478139 0.000000 6.628051 8.932960 2.728663 11.332865 4.031437 10.739949 5.701915 11.840092 6.017725 8.720771 4.685236 10.237592 6.800057 8.105133 6.777334 8.126178 3.615405 10.718537 5.102980 11.069577 2.183628 12.047594 1.103166 13.435602 4.553355 10.609095 6.541146 8.821174 5.701521 9.717314 2.551245 3.111006 12.163573 11.494019 1.788188 0.000000 5.524189 8.923555 2.805167 10.742972 2.896421 10.504873 5.149942 11.457891 5.590831 8.209803 4.377723 9.691542 6.019632 7.881245 6.640204 7.367415 3.055807 10.276808 4.628090 10.621289 2.184062 11.542014 1.102665 12.976969 4.677078 9.885790 6.696027 7.884193 4.528095 9.646790 3.114923 2.522332 11.540502 11.124300 1.786689 1.796812 0.000000 9.655324 6.870995 11.412975 3.447414 11.098134 4.171592 12.537389 6.788548 9.183298 6.699965 10.633605 5.594587 8.750173 7.217246 8.473816 7.550322 10.996115 4.198856 11.647195 6.138004 12.014031 2.160825 13.475938 1.105446 10.890758 5.694978 9.028558 7.483278 10.321881 5.904030 11.975271 11.478035 2.540825 2.554857 14.001179 14.039654 13.620115 0.000000 8.932025 6.629591 11.333028 2.728663 10.739050 4.031238 11.839760 5.701592 8.720843 6.017713 10.237684 4.685084 8.104649 6.800750 8.126779 6.776735 10.718420 3.615370 11.069388 5.102710 12.047387 2.183628 13.435291 1.103166 10.609540 4.553062 8.822151 6.539972 9.716400 5.703320 12.163592 11.493450 2.551248 3.111007 14.039153 14.009998 13.440983 1.788188 0.000000 8.922898 5.525944 10.743525 2.805181 10.504366 2.896191 11.457951 5.149670 8.210109 5.590909 9.691952 4.377605 7.880981 6.020471 7.368226 6.639774 10.277059 3.055789 10.621470 4.627887 11.542231 2.184064 12.977157 1.102665 9.886563 4.676844 7.885419 6.695074 9.646085 4.529955 11.540924 11.124130 3.114923 2.522330 13.620134 13.441499 13.093402 1.786689 1.796813 0.000000 0.4339925 0.1047552 0.0964180 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12466 LenP2D= 38703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.16520824840 -1178.01022680951 0.154981438896 -1178.46560608347 -0.455379273963 -1178.49890990232 -0.033303818847 -1178.62312331016 -0.124213407845 -1178.62898019222 -0.005856882061 -1178.62940815659 -0.000427964372 -1178.62944882499 -0.000040668392 -1178.62946652868 -0.000017703692 -1178.62948974515 -0.000023216467 -1178.62948966977 0.000000075379 -1178.62949019443 -0.000000524665 -1178.62949033103 -0.000000136594 -1178.62949037169 -0.000000040664 -1178.62949037424 -0.000000002555 -1178.62949037447 -0.000000000225 -1178.62949037463 -0.000000000159 -1178.62949037461 0.000000000013 -1178.62949037 18 1.174446590189e+03 -6.736247553342e+03 2.392427810004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56949206e-04 -3.50732344e+00 6.14116544e-04 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033588903 -0.001768847 -0.012800733 0.033576494 -0.001783951 0.012799139 0.006461792 0.004859421 0.013759081 -0.006458655 0.004856675 -0.013760871 -0.015856035 -0.014096582 -0.065657063 0.015841721 -0.014085719 0.065667605 -0.042448780 0.073202239 -0.023798259 0.042472958 0.073196123 0.023773098 0.007300141 0.000112720 0.001224432 -0.007289057 0.000118511 -0.001205010 -0.001033379 0.000359842 0.019439983 0.001030237 0.000350088 -0.019437478 0.009772026 -0.001047255 -0.004031211 -0.009752550 -0.001043386 0.004016715 0.002009704 0.000176560 -0.002202409 -0.002029434 0.000174896 0.002200450 0.015129306 0.019220950 0.055940128 -0.015115598 0.019215841 -0.055950541 0.034596135 -0.061690108 0.020574027 -0.034618328 -0.061683399 -0.020551978 0.004736274 -0.008693972 0.008736899 -0.004739265 -0.008694713 -0.008734849 -0.011944766 0.002210646 -0.005507465 0.011945931 0.002208091 0.005508145 -0.002297223 -0.002320105 -0.020791910 0.002296007 -0.002316351 0.020790135 0.000765575 0.000029480 0.000613816 -0.000764246 0.000029149 -0.000612840 0.007836431 0.000266630 -0.002677909 -0.007830677 0.000283240 0.002673496 -0.004574388 -0.004958026 -0.004846524 -0.001909310 -0.001887463 0.000416481 0.004572018 -0.004958360 0.004848196 0.001908733 -0.001888451 -0.000415973 -0.000981255 -0.004780948 0.001012120 0.000718519 0.001377251 0.004542160 0.001155033 -0.000572955 -0.001721535 0.000979936 -0.004781920 -0.001010527 -0.000717678 0.001376202 -0.004542620 -0.001155447 -0.000572043 0.001721603 0.073202239 0.020306057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.65550536931 -1178.65553360215 -0.000028232837 -1178.65552439660 0.000009205554 -1178.65553491370 -0.000010517105 -1178.65553529803 -0.000000384327 -1178.65553532238 -0.000000024346 -1178.65553532726 -0.000000004881 -1178.65553532770 -0.000000000446 -1178.65553532778 -0.000000000080 -1178.65553532782 -0.000000000035 -1178.65553533 10 1.173145933524e+03 -6.678672547721e+03 2.364478611102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:23,24,21,22,15,16,19,20,9,10,11,12,13,14,17,18,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.2,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:40OOOOO1O1N1N1C3C3CCC3C3C3C3C3C3C2C2CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9;s2s10;s9s14;s10s13;s3s5s11;s4s6s12;s7s11;s8s12;s3;s4;s21;s22;s11;s12;s15;s16;s1;s2;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000254456 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,19,20,9,10,11,12,13,14,17,18,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.2,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:40OOOOO1O1N1N1C3C3CCC3C3C3C3C3C3C2C2CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9;s2s10;s9s14;s10s13;s3s5s11;s4s6s12;s7s11;s8s12;s3;s4;s21;s22;s11;s12;s15;s16;s1;s2;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1008.inp" -scrdir="/scratch/" chk=000254456-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254456 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000054 0.045225 0.014096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.756876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.3925038148 272 640 272 87 87 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:23,24,21,22,15,16,19,20,9,10,11,12,13,14,17,18,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.2,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:40OOOOO1O1N1N1C3C3CCC3C3C3C3C3C3C2C2CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9;s2s10;s9s14;s10s13;s3s5s11;s4s6s12;s7s11;s8s12;s3;s4;s21;s22;s11;s12;s15;s16;s1;s2;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639125 0.000000 4.504207 6.295498 0.000000 6.294605 4.505820 8.653489 0.000000 2.701954 6.643941 2.326856 8.027031 0.000000 6.643821 2.704187 8.027910 2.326831 7.995223 0.000000 3.785178 6.724359 4.472831 9.227472 3.834664 8.797805 0.000000 6.725233 3.783935 9.227652 4.472810 8.797213 3.834592 8.004074 0.000000 2.497402 3.702757 3.453464 6.038490 3.128157 5.481628 3.558618 5.882778 0.000000 3.702792 2.497449 6.038401 3.453547 5.480938 3.128527 5.882669 3.558634 2.843922 0.000000 3.042627 4.917467 2.409306 7.543445 2.475882 6.914356 2.674334 7.246639 1.540036 4.380420 0.000000 4.917473 3.042814 7.543368 2.409301 6.913548 2.475931 7.246486 2.674336 4.380432 1.540052 5.914388 0.000000 1.393078 4.247331 4.330375 5.418921 3.202227 5.420838 3.965863 5.654875 1.428878 2.467038 2.599465 3.855027 0.000000 4.247339 1.393073 5.419380 4.331172 5.420666 3.203441 5.654406 3.965363 2.467036 1.428898 3.855049 2.599556 2.856794 0.000000 3.757012 2.388792 4.147723 5.560973 4.382549 4.516551 4.564547 5.147160 1.410244 2.444701 2.535358 3.875371 2.450859 1.412610 0.000000 2.388831 3.757043 5.560354 4.147132 4.515408 4.382507 5.147447 4.565040 2.444685 1.410248 3.875300 2.535321 1.412606 2.450871 2.800219 0.000000 3.190686 5.932329 1.366551 7.995283 1.261382 7.599318 3.510740 8.427897 2.548828 5.216467 1.542334 6.730871 3.185229 4.839406 3.615068 4.520010 0.000000 5.931851 3.192140 7.995453 1.366547 7.598657 1.261382 8.427932 3.510786 5.216656 2.548943 6.731091 1.542345 4.839186 3.185971 4.520598 3.614712 7.378368 0.000000 3.193888 5.841134 3.450123 8.407929 3.006433 7.901288 1.192138 7.560327 2.508762 5.091997 1.482451 6.548216 3.146370 4.752535 3.558833 4.420408 2.468396 7.599111 0.000000 5.841687 3.193214 8.408039 3.450105 7.900622 3.006441 7.560273 1.192138 5.092094 2.508796 6.548335 1.482452 4.752841 3.146098 4.420290 3.559168 7.599026 2.468453 7.000702 0.000000 5.333350 7.513262 1.510901 9.410141 2.789829 8.966202 5.659651 10.491904 4.747147 7.144533 3.822889 8.593588 5.386403 6.640351 5.475634 6.575160 2.457404 8.913363 4.740029 9.594881 0.000000 7.512253 5.335554 9.410526 1.510902 8.965649 2.789786 10.491973 5.659558 7.144868 4.747341 8.593964 3.822891 6.639949 5.387536 6.576167 5.475061 8.913542 2.457402 9.595042 4.739975 10.030429 0.000000 6.048370 8.779068 2.494322 10.765271 3.357879 10.369325 5.733085 11.604289 5.737139 8.328581 4.548959 9.813928 6.334711 7.857266 6.605951 7.635706 3.221781 10.263648 5.063562 10.756793 1.528432 11.457720 0.000000 8.778180 6.050292 10.765706 2.494327 10.368714 3.357707 11.604251 5.732836 8.328850 5.737233 9.814264 4.548863 7.856886 6.335642 7.636565 6.605410 10.263805 3.221761 10.756880 5.063372 11.457794 1.528433 12.889564 0.000000 4.111264 4.781100 2.388943 7.968477 3.320513 7.025878 3.177871 7.460775 2.159155 4.818328 1.103004 6.330211 3.479804 3.978920 2.567377 4.601608 2.147113 7.035643 2.100301 6.845330 3.899545 8.937433 4.637747 10.103749 0.000000 4.780959 4.111425 7.968126 2.388809 7.024778 3.320466 7.460382 3.177897 4.818183 2.159120 6.329999 1.103002 3.978752 3.479829 4.601557 2.567227 7.035160 2.147036 6.844971 2.100288 8.936755 3.899409 10.103063 4.637512 6.898657 0.000000 4.671404 2.554887 4.047840 6.353133 4.827258 4.989960 4.804485 5.714508 2.184954 3.423072 2.738058 4.740306 3.452457 2.147260 1.094957 3.894777 3.834959 5.232541 3.797909 5.122523 5.425024 7.244254 6.528529 8.246170 2.302161 5.566459 0.000000 2.554945 4.671451 6.352201 4.046638 4.988478 4.826783 5.715043 4.805306 3.423053 2.184957 4.740214 2.737984 2.147255 3.452473 3.894777 1.094957 5.231714 3.834213 5.122767 3.798437 7.242776 5.423710 8.244862 6.527354 5.566488 2.301973 4.989454 0.000000 1.007931 6.116496 3.762011 7.040092 1.749042 7.275165 3.522421 7.584611 2.634766 4.438685 2.682363 5.754778 2.001658 4.754565 4.009323 3.226897 2.435773 6.664137 2.867154 6.701562 4.480289 8.165651 5.090767 9.493999 3.772084 5.695711 4.771696 3.502147 0.000000 6.116613 1.007940 7.040969 3.764017 7.275381 1.751576 7.583914 3.520778 4.438743 2.634872 5.754852 2.682587 4.754668 2.001686 3.226918 4.009458 6.664679 2.437505 6.701157 2.866190 8.166648 4.482866 9.494892 5.092931 5.695859 3.772454 3.502128 4.771850 6.667207 0.000000 6.159121 7.560604 2.057776 9.599269 3.771696 8.984230 6.475384 10.796936 5.255477 7.501763 4.433480 8.911680 6.024518 6.857361 5.737116 7.111080 3.261748 9.073371 5.497541 9.904778 1.100532 10.087278 2.200562 11.490078 4.285873 9.347382 5.534397 7.845785 5.381770 8.185835 0.000000 4.909835 7.525911 2.127985 8.881252 2.476535 8.687469 5.943289 10.343883 4.721476 6.871584 4.062534 8.252076 5.088345 6.563007 5.542361 6.196258 2.582608 8.529267 5.009701 9.370861 1.103486 9.471800 2.194548 10.943088 4.377967 8.490286 5.687310 6.742459 4.074293 8.081896 1.812350 0.000000 7.559358 6.161342 9.599516 2.057774 8.983575 3.771693 10.796908 6.475308 7.502053 5.255680 8.911974 4.433510 6.856849 6.025676 7.112097 5.736458 9.073447 3.261750 9.904844 5.497501 10.087116 1.100532 11.489796 2.200561 9.347959 4.285765 7.847295 5.532892 8.184647 5.384395 10.181718 9.425459 0.000000 7.524986 4.912465 8.881963 2.127984 8.687273 2.476567 10.344277 5.943261 6.872151 4.721784 8.252737 4.062593 6.562739 5.089743 6.197567 5.541883 8.529775 2.582618 9.371336 5.009723 9.472140 1.103486 10.943384 2.194548 8.491243 4.377895 6.744331 5.686070 8.080947 4.077249 9.425939 8.969118 1.812350 0.000000 6.868809 9.656296 3.447412 11.412349 4.171733 11.098584 6.788802 12.537300 6.699816 9.182912 5.594662 10.633123 7.216156 8.750541 7.550870 8.472767 4.198868 10.995787 6.138181 11.646972 2.160826 12.013759 1.105446 13.475753 5.695198 10.889911 7.484537 9.026972 5.901638 10.322855 2.540831 2.554852 11.974773 11.478139 0.000000 6.628051 8.932959 2.728663 11.332864 4.031437 10.739949 5.701915 11.840092 6.017724 8.720771 4.685236 10.237592 6.800057 8.105133 6.777334 8.126178 3.615404 10.718537 5.102980 11.069577 2.183628 12.047593 1.103165 13.435602 4.553355 10.609095 6.541146 8.821174 5.701520 9.717314 2.551244 3.111006 12.163572 11.494019 1.788188 0.000000 5.524190 8.923555 2.805167 10.742971 2.896421 10.504872 5.149942 11.457891 5.590831 8.209802 4.377723 9.691541 6.019632 7.881244 6.640204 7.367414 3.055807 10.276809 4.628089 10.621289 2.184062 11.542014 1.102665 12.976968 4.677078 9.885790 6.696027 7.884194 4.528095 9.646790 3.114922 2.522332 11.540502 11.124300 1.786689 1.796812 0.000000 9.655323 6.870995 11.412975 3.447414 11.098134 4.171592 12.537389 6.788548 9.183298 6.699965 10.633605 5.594588 8.750173 7.217246 8.473816 7.550322 10.996115 4.198855 11.647195 6.138004 12.014031 2.160825 13.475938 1.105445 10.890758 5.694977 9.028558 7.483278 10.321881 5.904030 11.975272 11.478035 2.540825 2.554857 14.001178 14.039653 13.620115 0.000000 8.932024 6.629591 11.333027 2.728663 10.739049 4.031238 11.839760 5.701592 8.720843 6.017713 10.237684 4.685084 8.104649 6.800750 8.126778 6.776735 10.718420 3.615370 11.069387 5.102710 12.047387 2.183628 13.435290 1.103166 10.609539 4.553062 8.822151 6.539972 9.716399 5.703320 12.163591 11.493449 2.551247 3.111005 14.039152 14.009997 13.440982 1.788187 0.000000 8.922897 5.525945 10.743525 2.805181 10.504365 2.896191 11.457951 5.149671 8.210109 5.590910 9.691951 4.377606 7.880981 6.020471 7.368225 6.639774 10.277059 3.055789 10.621470 4.627887 11.542231 2.184064 12.977157 1.102665 9.886562 4.676844 7.885418 6.695074 9.646085 4.529956 11.540924 11.124129 3.114923 2.522329 13.620133 13.441498 13.093401 1.786689 1.796812 0.000000 C16H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:23,24,21,22,15,16,19,20,9,10,11,12,13,14,17,18,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.2,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:40OOOOO1O1N1N1C3C3CCC3C3C3C3C3C3C2C2CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9;s2s10;s9s14;s10s13;s3s5s11;s4s6s12;s7s11;s8s12;s3;s4;s21;s22;s11;s12;s15;s16;s1;s2;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339925 0.1047552 0.0964180 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= 15576 NPrTT= 80752 LenC2= 12466 LenP2D= 38703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.19235799698 -1177.90702870111 0.285329295871 -1178.47251322124 -0.565484520135 -1178.49247799908 -0.019964777835 -1178.64460146114 -0.152123462063 -1178.65442237587 -0.009820914731 -1178.65530124271 -0.000878866836 -1178.65545786784 -0.000156625134 -1178.65550486194 -0.000046994094 -1178.65556927885 -0.000064416909 -1178.65556891247 0.000000366374 -1178.65556966233 -0.000000749854 -1178.65556980402 -0.000000141692 -1178.65556984890 -0.000000044886 -1178.65556985212 -0.000000003213 -1178.65556985277 -0.000000000657 -1178.65556985279 -0.000000000013 -1178.65556985277 0.000000000020 -1178.65556985 18 1.173145798555e+03 -6.678672527892e+03 2.364478655669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447888. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.13D+02 8.41D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.13D+02 3.43D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.57D+00 9.55D-02. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.15D-03 4.00D-03. 94 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.59D-07 2.98D-05. 13 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.98D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 4.56D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.700 0.014 176.358 2.433 0.023 175.202 395.558 0.039 295.368 21.630 0.134 425.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3844.600S 2018-02-14T07:45:53.000+01:00 -18.85086 -18.85081 -18.80821 -18.80813 -18.77888 -18.77878 -14.03042 -14.03042 -10.07784 -10.07777 -9.99250 -9.99247 -9.98768 -9.98765 -9.97830 -9.97829 -9.96482 -9.96481 -9.94844 -9.94842 -9.92253 -9.92251 -9.91727 -9.91724 -1.05561 -1.05555 -0.97967 -0.97947 -0.96090 -0.95971 -0.85291 -0.85269 -0.80761 -0.78480 -0.75562 -0.73094 -0.72249 -0.68907 -0.66850 -0.62765 -0.62209 -0.58107 -0.57215 -0.54621 -0.54607 -0.51954 -0.51807 -0.50528 -0.50127 -0.49228 -0.47175 -0.46356 -0.44702 -0.44607 -0.43865 -0.43278 -0.43101 -0.41883 -0.41767 -0.39732 -0.39344 -0.38402 -0.37866 -0.37587 -0.37183 -0.37108 -0.35896 -0.35558 -0.35311 -0.34193 -0.33025 -0.32947 -0.31671 -0.31538 -0.31402 -0.31357 -0.30974 -0.30968 -0.30190 -0.29997 -0.29880 -0.29802 -0.26897 -0.26857 -0.26005 -0.24580 -0.18880 -0.09687 -0.09318 -0.06694 -0.04100 -0.02944 -0.02654 -0.02169 -0.00709 0.01332 0.01384 0.04799 0.05651 0.07282 0.07636 0.08196 0.08682 0.08764 0.08839 0.09701 0.10261 0.10589 0.11712 0.12511 0.12877 0.13349 0.13992 0.14583 0.14804 0.15247 0.15568 0.16107 0.16643 0.16843 0.17145 0.17420 0.17702 0.18578 0.19686 0.20127 0.21117 0.22776 0.22931 0.23273 0.23968 0.24010 0.24826 0.25333 0.25502 0.26030 0.26299 0.26720 0.27422 0.27548 0.28147 0.28544 0.29506 0.29876 0.30511 0.31109 0.32209 0.32724 0.33882 0.34576 0.35236 0.35456 0.36396 0.36479 0.37835 0.37923 0.38455 0.38921 0.39779 0.39991 0.40773 0.41589 0.41980 0.43225 0.43959 0.44773 0.45412 0.46336 0.47251 0.47567 0.47669 0.49847 0.50401 0.51041 0.51719 0.53110 0.54623 0.55198 0.56184 0.57277 0.59142 0.60346 0.60911 0.61799 0.63049 0.63376 0.65152 0.67812 0.69869 0.69946 0.71420 0.72648 0.75529 0.75562 0.75930 0.76837 0.77815 0.78293 0.78960 0.79571 0.81962 0.82317 0.82488 0.83351 0.85594 0.85715 0.88841 0.89398 0.90125 0.91146 0.93484 0.95945 0.96236 0.98773 0.99381 1.00131 1.00369 1.01134 1.02590 1.04503 1.04751 1.05421 1.05679 1.05750 1.06310 1.06520 1.08812 1.10189 1.10667 1.11145 1.11814 1.13167 1.14623 1.16811 1.26395 1.26439 1.30617 1.31383 1.31636 1.39187 1.40070 1.42303 1.63451 1.63933 1.69451 1.70350 1.76314 1.79779 22.25469 22.38151 22.42166 22.45854 22.45892 22.50878 22.53258 22.54530 22.58286 22.58804 22.59131 22.61624 22.64219 22.64782 22.71747 22.77748 31.46935 31.47139 41.46241 41.46293 41.50425 41.50541 41.55078 41.56498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.418558 -0.418591 -0.238846 -0.238891 -0.268591 -0.268456 0.023959 0.023966 0.397382 0.397497 -0.431269 -0.431262 0.100996 0.100962 -0.537327 -0.537350 0.302052 0.301898 -0.156639 -0.156733 -0.263290 -0.263281 -0.657875 -0.657881 0.304796 0.304790 0.260172 0.260183 0.385959 0.386023 0.236491 0.242872 0.236476 0.242862 0.228186 0.235783 0.253791 0.228173 0.235775 0.253795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.032599 -0.032568 -0.238846 -0.238891 -0.268591 -0.268456 0.023959 0.023966 0.397382 0.397497 -0.126473 -0.126473 0.100996 0.100962 -0.277155 -0.277168 0.302052 0.301898 -0.156639 -0.156733 0.216074 0.216057 0.059884 0.059862 0.00000 -1.43881704e-03 -3.89963318e+00 2.53521963e-03 2.75699898e+02 1.41779452e-02 1.76358253e+02 2.43308914e+00 2.30494130e-02 1.75202087e+02 -4.4796 -3.4983 0.0007 0.0009 0.0010 8.1296 15.4082 27.4944 32.2391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4080 27.4845 32.2223 47.1606 47.5629 58.9325 70.4954 87.6173 97.5782 99.0804 119.0217 119.6838 126.2437 162.5642 163.4989 196.7514 200.7056 222.9059 244.3391 257.1394 266.2230 286.2287 307.3945 320.9658 332.1566 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