Gaussian 09 GINC-KIMIK2075 CBGUSER 000266037 EM64L-G09RevD.01 4-Mar-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 298.1855999999998 0 1 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16040.inp" -scrdir="/scratch/" chk=000266037.chk nprocshared=4 mem=3GB #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 000266037 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 14 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 12 21 14 22 15 23 13 31 11 7 9 16 8 13 11 12 10 17 11 18 14 15 15 24 25 26 19 27 20 28 20 29 30 32 33 34 35 36 37 38 39 40 1.3824 1.4585 1.3867 1.4577 1.3715 1.4541 1.3851 1.0 1.2169 1.4089 1.4143 1.4846 1.4208 1.424 1.482 1.4117 1.4114 1.4197 1.4786 1.4091 1.4054 1.4089 1.412 1.107 1.1084 1.1022 1.3868 1.0886 1.3877 1.0956 1.4069 1.0914 1.087 1.0988 1.0921 1.0952 1.0915 1.0983 1.0941 1.0936 1.0971 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 14 15 13 7 7 9 6 6 8 7 7 11 6 6 10 9 9 11 5 5 8 1 1 8 4 4 7 2 2 12 3 3 13 6 6 6 24 24 25 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 4 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 31 9 16 16 8 13 13 11 12 12 10 17 17 11 18 18 8 10 10 8 14 14 7 15 15 12 15 15 13 14 14 24 25 26 25 26 26 19 27 27 20 28 28 20 29 29 19 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.454 114.0514 118.2591 110.0573 120.8026 119.408 119.7674 120.0983 122.0431 117.8576 120.1647 119.8481 119.982 119.5447 121.1588 119.2951 121.2325 119.6826 119.0708 123.7095 121.6007 114.6652 119.8494 117.9486 121.8693 118.7665 119.6645 121.5646 122.2714 119.0428 118.5567 111.7975 128.0819 120.1195 110.5997 110.1432 111.724 107.6921 108.8802 107.67 119.8094 120.2892 119.8992 120.742 118.176 121.0817 121.0163 119.6342 119.3494 119.4531 120.5786 119.9682 108.8291 109.8408 101.627 112.9469 110.6825 112.2799 109.9612 109.8902 101.9067 111.209 112.0485 111.4455 109.5011 110.1469 101.5254 110.811 112.281 112.1895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 21 21 12 12 12 22 22 14 14 14 23 23 15 15 15 31 31 9 9 16 16 7 7 16 16 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 12 12 7 7 11 11 6 6 17 17 6 6 10 10 9 9 18 18 9 9 11 11 1 1 8 8 4 4 7 7 2 2 12 12 9 9 27 27 10 10 28 28 17 17 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 12 12 21 21 21 14 14 22 22 22 15 15 23 23 23 13 13 7 7 7 7 9 9 9 9 16 16 16 16 16 16 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 8 14 32 33 34 12 15 35 36 37 13 14 38 39 40 7 15 8 13 8 13 10 17 10 17 24 25 26 24 25 26 11 12 11 12 4 15 4 15 5 10 5 10 1 14 1 14 11 18 11 18 19 27 19 27 5 8 5 8 20 28 20 28 2 15 2 15 3 14 3 14 3 13 3 13 20 29 20 29 19 30 19 30 18 30 18 30 -96.1198 90.3781 65.9046 -58.2174 -177.2787 64.6794 -119.513 62.737 -59.9956 -178.2669 179.2246 -0.3837 67.236 -54.864 -173.9012 -179.7828 -0.5318 -10.4162 169.2043 171.2966 -9.083 13.102 -167.3398 -168.6169 10.9414 69.5632 -49.363 -168.9783 -108.7421 132.3318 12.7165 -6.0495 174.7783 174.3143 -4.8579 1.7484 -177.4878 -178.623 2.1408 -159.7431 18.474 19.428 -162.3549 -168.4231 4.8168 12.4032 -174.3569 0.7538 179.3739 -178.8127 -0.1926 -179.7038 0.8301 -0.1445 -179.6105 162.3393 -15.9194 -16.289 165.4523 0.4551 -179.3291 179.1051 -0.679 -12.6042 171.5686 174.0327 -1.7945 1.9334 -178.423 -178.8371 0.8064 2.5987 -176.9808 178.5632 -1.0163 0.2297 -179.6627 179.6978 -0.1946 -0.3728 179.7482 179.405 -0.474 0.0281 179.9079 179.9208 -0.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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= 14878 NPrTT= 76779 LenC2= 13010 LenP2D= 41446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.43D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00185 0.00671 0.00937 0.00989 0.01056 0.01285 0.01524 0.01586 0.01640 0.01705 0.01767 0.01836 0.01879 0.01905 0.01908 0.01962 0.01992 0.01998 0.02039 0.02086 0.02098 0.02136 0.02165 0.02193 0.02250 0.03291 0.03817 0.04528 0.07174 0.07330 0.10044 0.10114 0.10141 0.10665 0.10696 0.10720 0.15048 0.15631 0.15949 0.15973 0.15999 0.16000 0.16000 0.16002 0.16005 0.16006 0.16032 0.16036 0.16056 0.16178 0.16210 0.16982 0.17480 0.21988 0.22594 0.23134 0.23310 0.24143 0.24609 0.24615 0.24842 0.24883 0.24957 0.24992 0.25073 0.25988 0.27134 0.30288 0.31576 0.32619 0.32810 0.33035 0.33420 0.33744 0.33853 0.34025 0.34093 0.34184 0.34188 0.34261 0.34273 0.34378 0.34472 0.34603 0.34656 0.34880 0.35163 0.35312 0.37001 0.37452 0.37785 0.39002 0.39771 0.40528 0.40952 0.41095 0.41990 0.42703 0.43169 0.43854 0.45063 0.45715 0.46403 0.46735 0.47526 0.47753 0.48835 0.49680 0.52263 0.60920 0.64017 0.65970 0.82910 RFO step: Lambda=-1.02318750D-07. 1 2 3 0.00201693 0.00000247 0.00000000 0.00000154 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.65388 2.79871 2.66754 2.80337 2.65793 2.78363 2.66055 1.88643 2.41919 2.67376 2.65794 2.80541 2.73699 2.68833 2.80576 2.71353 2.69913 2.69824 2.80018 2.68328 2.68116 2.67912 2.67652 2.08643 2.07009 2.08566 2.65407 2.06519 2.65074 2.06897 2.68522 2.07118 2.06863 2.08206 2.09091 2.08048 2.09426 2.08213 2.08058 2.08433 2.07962 2.08141 2.03142 2.01418 2.14591 1.85291 2.09807 2.12389 2.05570 2.10441 2.10765 2.07077 2.08177 2.07521 2.12412 2.09315 2.11221 2.07768 2.11491 2.08815 2.07900 2.16414 2.09766 2.02109 2.15701 2.00151 2.12175 2.12407 2.04137 2.11586 2.12436 2.08389 2.07353 1.93542 2.23954 2.10782 1.95666 1.91514 1.89494 1.88114 1.91362 1.90176 2.09802 2.10228 2.08224 2.11425 2.03993 2.12893 2.10956 2.08025 2.09334 2.07866 2.10506 2.09946 1.91095 1.91843 1.83171 1.95642 1.91858 1.92368 1.92475 1.91912 1.83627 1.92607 1.92216 1.93372 1.93438 1.93558 1.81772 1.91176 1.92409 1.93899 -1.35442 1.86808 1.20790 -0.94840 -3.01668 1.15709 -2.04209 1.09252 -1.03535 -3.11840 3.07923 -0.09309 1.17881 -0.94857 -3.03557 -3.08796 -0.01160 -0.31051 2.80223 2.71579 -0.45465 0.24090 -2.91901 -2.78983 0.33345 1.77211 -0.31752 -2.39431 -1.48208 2.71148 0.63468 0.10019 -3.10950 -3.01316 0.06034 -0.08165 3.12794 3.03164 -0.04195 -3.00637 0.16114 0.20529 -2.91038 -3.10394 -0.04865 -0.03216 3.02313 0.03593 3.12619 -3.08771 0.00256 -3.13236 0.04806 -0.00893 -3.11169 2.93555 -0.23091 -0.15498 2.96175 0.00425 -3.12458 3.09558 -0.03325 -0.12006 3.07879 3.10063 0.01630 0.04651 -3.06702 3.12320 0.00967 0.09313 -3.08188 -3.10437 0.00381 0.00865 -3.12327 3.11186 -0.02006 -0.00466 3.13745 3.12351 -0.01756 -0.00182 3.13925 3.13003 -0.01209 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00005 0.00003 -0.00004 0.00002 -0.00008 -0.00009 -0.00003 -0.00002 0.00002 -0.00005 -0.00008 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00008 -0.00005 -0.00005 0.00016 -0.00010 -0.00016 0.00022 0.00010 -0.00019 0.00009 -0.00004 -0.00007 0.00010 -0.00005 0.00000 0.00005 0.00006 -0.00005 -0.00002 0.00006 0.00004 -0.00010 0.00003 -0.00002 -0.00001 -0.00019 0.00017 0.00002 -0.00015 0.00007 0.00008 0.00000 0.00012 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0.00089 0.00066 0.00062 0.00068 0.00072 -0.00032 -0.00069 0.00038 0.00033 0.00033 0.00247 0.00300 -0.00124 -0.00125 -0.00135 0.00012 0.00009 0.00001 -0.00007 -0.00032 -0.00040 -0.00029 -0.00021 0.00005 0.00013 -0.00090 -0.00091 -0.00078 -0.00123 -0.00124 -0.00111 0.00027 0.00025 0.00035 0.00033 0.00000 0.00002 -0.00008 -0.00005 -0.00035 -0.00028 -0.00033 -0.00026 -0.00057 -0.00033 -0.00060 -0.00035 0.00025 0.00022 0.00018 0.00014 -0.00016 -0.00017 -0.00008 -0.00010 0.00009 0.00002 0.00012 0.00005 -0.00006 0.00002 -0.00010 -0.00002 -0.00009 0.00027 -0.00032 0.00004 0.00028 -0.00021 0.00025 -0.00024 0.00002 0.00059 -0.00034 0.00024 -0.00006 -0.00005 -0.00004 -0.00002 -0.00007 -0.00013 -0.00016 -0.00022 0.00014 0.00019 0.00012 0.00018 -0.00004 0.00013 0.00007 -0.00002 -0.00007 0.00003 -0.00003 -0.00005 -0.00003 0.00001 -0.00010 -0.00006 -0.00014 -0.00005 0.00004 0.00005 -0.00001 -0.00005 0.00013 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00009 -0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00009 -0.00005 0.00000 0.00018 -0.00007 -0.00002 0.00027 -0.00012 -0.00033 0.00037 0.00019 -0.00035 0.00016 -0.00010 -0.00010 0.00019 -0.00004 0.00003 0.00001 0.00009 -0.00001 -0.00008 0.00010 0.00000 -0.00010 0.00013 -0.00008 -0.00004 -0.00022 0.00025 -0.00004 -0.00011 0.00000 0.00009 0.00001 0.00010 -0.00010 0.00012 -0.00007 0.00008 -0.00005 0.00007 -0.00017 0.00001 0.00005 -0.00007 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00013 0.00004 -0.00002 -0.00004 0.00023 -0.00008 0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00007 -0.00002 0.00001 0.00009 -0.00014 0.00013 0.00111 0.00097 0.00148 0.00159 0.00168 -0.00006 -0.00037 0.00073 0.00069 0.00070 0.00340 0.00388 -0.00143 -0.00148 -0.00162 0.00008 0.00002 -0.00041 -0.00047 -0.00122 -0.00129 -0.00014 -0.00004 0.00069 0.00079 -0.00144 -0.00141 -0.00122 -0.00227 -0.00224 -0.00205 0.00057 0.00049 0.00064 0.00056 -0.00033 -0.00027 -0.00039 -0.00034 -0.00016 -0.00024 -0.00006 -0.00015 -0.00043 -0.00028 -0.00052 -0.00037 0.00044 0.00032 0.00035 0.00022 -0.00024 -0.00022 -0.00015 -0.00013 -0.00035 -0.00026 -0.00022 -0.00014 -0.00009 0.00003 -0.00021 -0.00009 -0.00040 -0.00009 -0.00055 -0.00023 0.00033 -0.00012 0.00025 -0.00019 0.00026 0.00078 -0.00005 0.00047 -0.00005 -0.00002 -0.00007 -0.00004 -0.00011 -0.00017 -0.00023 -0.00030 0.00018 0.00025 0.00015 0.00021 2.65384 2.79884 2.66762 2.80334 2.65786 2.78366 2.66052 1.88638 2.41916 2.67377 2.65784 2.80535 2.73685 2.68827 2.80580 2.71358 2.69912 2.69819 2.80031 2.68329 2.68118 2.67913 2.67657 2.08639 2.07018 2.08562 2.65406 2.06523 2.65076 2.06897 2.68526 2.07119 2.06863 2.08205 2.09092 2.08048 2.09432 2.08215 2.08057 2.08442 2.07957 2.08140 2.03160 2.01410 2.14590 1.85317 2.09795 2.12357 2.05606 2.10461 2.10729 2.07093 2.08167 2.07512 2.12431 2.09311 2.11224 2.07769 2.11500 2.08814 2.07892 2.16424 2.09766 2.02100 2.15714 2.00144 2.12171 2.12385 2.04162 2.11582 2.12425 2.08390 2.07362 1.93543 2.23964 2.10772 1.95678 1.91507 1.89502 1.88109 1.91369 1.90159 2.09804 2.10234 2.08217 2.11426 2.03995 2.12890 2.10956 2.08023 2.09335 2.07863 2.10509 2.09946 1.91082 1.91847 1.83169 1.95638 1.91881 1.92360 1.92476 1.91910 1.83630 1.92610 1.92212 1.93371 1.93431 1.93556 1.81773 1.91185 1.92394 1.93911 -1.35331 1.86905 1.20938 -0.94681 -3.01501 1.15704 -2.04246 1.09325 -1.03466 -3.11770 3.08264 -0.08921 1.17738 -0.95004 -3.03720 -3.08788 -0.01158 -0.31092 2.80176 2.71457 -0.45594 0.24076 -2.91905 -2.78913 0.33424 1.77067 -0.31893 -2.39553 -1.48435 2.70923 0.63263 0.10076 -3.10901 -3.01252 0.06090 -0.08198 3.12767 3.03125 -0.04229 -3.00653 0.16090 0.20523 -2.91053 -3.10437 -0.04893 -0.03269 3.02276 0.03637 3.12651 -3.08736 0.00278 -3.13261 0.04784 -0.00908 -3.11181 2.93520 -0.23117 -0.15521 2.96161 0.00416 -3.12455 3.09536 -0.03335 -0.12046 3.07870 3.10009 0.01606 0.04684 -3.06714 3.12345 0.00948 0.09339 -3.08110 -3.10442 0.00428 0.00860 -3.12329 3.11178 -0.02010 -0.00477 3.13728 3.12328 -0.01786 -0.00164 3.13950 3.13017 -0.01187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.009877 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783288e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 14 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 12 21 14 22 15 23 13 31 11 7 9 16 8 13 11 12 10 17 11 18 14 15 15 24 25 26 19 27 20 28 20 29 30 32 33 34 35 36 37 38 39 40 1.4044 1.481 1.4116 1.4835 1.4065 1.473 1.4079 0.9983 1.2802 1.4149 1.4065 1.4846 1.4484 1.4226 1.4847 1.4359 1.4283 1.4278 1.4818 1.4199 1.4188 1.4177 1.4164 1.1041 1.0954 1.1037 1.4045 1.0929 1.4027 1.0949 1.421 1.096 1.0947 1.1018 1.1065 1.1009 1.1082 1.1018 1.101 1.103 1.1005 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 14 15 13 7 7 9 6 6 8 7 7 11 6 6 10 9 9 11 5 5 8 1 1 8 4 4 7 2 2 12 3 3 13 6 6 6 24 24 25 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 4 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 31 9 16 16 8 13 13 11 12 12 10 17 17 11 18 18 8 10 10 8 14 14 7 15 15 12 15 15 13 14 14 24 25 26 25 26 26 19 27 27 20 28 28 20 29 29 19 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.3918 115.4037 122.9518 106.1639 120.2103 121.6902 117.7828 120.5741 120.7592 118.6466 119.2768 118.901 121.703 119.9286 121.0208 119.0424 121.1753 119.6424 119.118 123.9962 120.1871 115.8001 123.5877 114.6781 121.5675 121.7003 116.9619 121.2297 121.7171 119.3982 118.8044 110.8916 128.3161 120.7693 112.1085 109.7292 108.5721 107.7814 109.6421 108.9628 120.2077 120.4519 119.3034 121.1375 116.8793 121.9789 120.8689 119.1894 119.9394 119.0987 120.6111 120.2903 109.4891 109.9179 104.9493 112.0944 109.9266 110.2189 110.28 109.9575 105.2105 110.3556 110.1319 110.7941 110.8316 110.9005 104.148 109.5357 110.242 111.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 21 21 12 12 12 22 22 14 14 14 23 23 15 15 15 31 31 9 9 16 16 7 7 16 16 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 12 12 7 7 11 11 6 6 17 17 6 6 10 10 9 9 18 18 9 9 11 11 1 1 8 8 4 4 7 7 2 2 12 12 9 9 27 27 10 10 28 28 17 17 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 12 12 21 21 21 14 14 22 22 22 15 15 23 23 23 13 13 7 7 7 7 9 9 9 9 16 16 16 16 16 16 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 8 14 32 33 34 12 15 35 36 37 13 14 38 39 40 7 15 8 13 8 13 10 17 10 17 24 25 26 24 25 26 11 12 11 12 4 15 4 15 5 10 5 10 1 14 1 14 11 18 11 18 19 27 19 27 5 8 5 8 20 28 20 28 2 15 2 15 3 14 3 14 3 13 3 13 20 29 20 29 19 30 19 30 18 30 18 -77.6027 107.0329 69.2075 -54.3392 -172.8433 66.2964 -117.0031 62.5968 -59.3215 -178.671 176.4271 -5.3337 67.5407 -54.3488 -173.9255 -176.927 -0.6644 -17.7912 160.556 155.6032 -26.0496 13.8027 -167.2467 -159.8453 19.1053 101.5345 -18.1923 -137.184 -84.9171 155.3561 36.3644 5.7402 -178.1611 -172.6414 3.4572 -4.6781 179.2178 173.7005 -2.4037 -172.2525 9.2326 11.7622 -166.7527 -177.8429 -2.7874 -1.8428 173.2126 2.0585 179.1177 -176.9128 0.1464 -179.4711 2.7537 -0.5114 -178.2866 168.1945 -13.2299 -8.8799 169.6957 0.2435 -179.0253 177.3635 -1.9052 -6.8789 176.4016 177.6533 0.9338 2.6649 -175.7273 178.9463 0.5542 5.3359 -176.5788 -177.867 0.2183 0.4956 -178.9503 178.2963 -1.1496 -0.2669 179.7628 178.9641 -1.0061 -0.1045 179.8658 179.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 298.1855999999998 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0.03050 0.22870 1.17424 0.81425 0.73441 0.71273 0.96971 0.75395 0.96393 0.15470 0.08245 0.24070 1.17429 0.81405 0.74753 0.51376 0.90376 0.94290 0.80343 0.04668 0.14814 0.25488 1.17437 0.81397 0.75454 0.55414 0.91137 0.96260 0.74702 0.04544 0.20051 0.20791 1.17440 0.81406 0.75595 0.54310 0.93099 0.92708 0.75805 0.12056 -0.00648 0.23210 1.17434 0.81412 0.75072 0.52817 0.93147 0.91894 0.78479 0.11250 0.01106 0.23964 1.17436 0.81422 0.75127 0.68391 0.98765 0.87604 0.77758 0.19001 0.15471 0.11582 1.17434 0.81424 0.74950 0.68743 0.96132 0.89030 0.79427 0.19636 0.15988 0.10814 1.17436 0.81419 0.75528 0.68033 0.67865 0.97269 0.98498 0.06064 0.16691 0.20223 0.50824 0.23900 0.50638 0.23796 0.51566 0.27243 0.51902 0.25615 0.51117 0.21491 0.51836 0.25274 0.51946 0.24567 0.46383 0.14521 0.50707 0.22488 0.51900 0.26128 0.51757 0.26247 0.51972 0.26985 0.50747 0.20941 0.51775 0.25810 0.51841 0.25563 0.51076 0.22993 0.51763 0.26091 3.0164 3.7789 -0.7175 4.8881 -105.9875 -126.0741 -135.7242 -3.9850 0.8040 1.0214 16.6078 -3.4789 -13.1289 -3.9850 0.8040 1.0214 30.9163 -1.2488 -45.9179 16.1644 8.9166 -45.7314 15.7175 -13.6378 -13.3968 -1.0293 -5807.0806 -2555.6954 -358.5495 79.5985 -106.8723 -18.1467 49.5699 -185.8815 46.7329 -1371.2814 -1209.2994 -516.9544 44.4130 -23.0202 -8.8976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752324 0.000000 4.914120 2.985960 0.000000 5.625609 4.849367 2.559015 0.000000 2.787156 5.308217 6.577628 6.165853 0.000000 4.986976 5.704166 4.787872 2.887776 4.166043 0.000000 3.798124 4.289766 3.669045 2.472026 3.720363 1.414892 0.000000 2.503076 3.789191 4.246921 3.773369 2.443126 2.486840 1.448355 0.000000 5.256690 6.544649 6.039623 4.244266 3.684126 1.406522 2.446005 2.884739 0.000000 4.450283 6.270187 6.433032 5.115529 2.396296 2.454183 2.846514 2.513016 1.428317 0.000000 2.994819 5.022118 5.723343 4.993383 1.280179 2.897877 2.530897 1.484742 2.535153 1.481790 0.000000 1.404373 2.472144 3.786619 4.229594 2.968678 3.783735 2.483933 1.435938 4.314057 3.842418 2.550916 0.000000 4.225292 3.744605 2.326029 1.407901 4.907649 2.466690 1.422602 2.469230 3.727968 4.252326 3.821296 2.825368 0.000000 2.376792 1.411604 2.540588 3.719353 4.385346 4.294745 2.879911 2.491592 5.154891 4.983799 3.852922 1.418811 2.463846 0.000000 3.681481 2.441625 1.406517 2.408760 5.173020 3.767935 2.474898 2.853083 4.904820 5.132893 4.333479 2.440403 1.417729 1.416355 0.000000 6.272350 6.584787 5.066202 2.716545 5.574029 1.484560 2.532336 3.822747 2.475643 3.769918 4.330575 4.984552 2.975809 5.222105 4.374287 0.000000 6.655857 7.935931 7.186613 5.097231 4.848408 2.467185 3.749387 4.310877 1.427846 2.461489 3.830125 5.736948 4.886100 6.536777 6.165615 2.866817 0.000000 5.357332 7.472251 7.820822 6.479779 2.825460 3.746905 4.262428 3.812488 2.462204 1.419932 2.501920 5.018777 5.659593 6.256659 6.510652 4.915180 2.823789 0.000000 7.268810 8.891311 8.431697 6.452127 5.054131 3.745371 4.894570 5.156388 2.455449 2.828110 4.308716 6.559650 6.132681 7.528918 7.331610 4.259426 1.404471 2.434205 0.000000 6.719105 8.698695 8.722589 7.059616 4.223369 4.258405 5.114188 4.968105 2.851986 2.458384 3.799766 6.268897 6.470596 7.420414 7.492195 5.125155 2.457548 1.402711 1.420957 0.000000 1.481015 3.595483 5.847262 6.507858 2.909127 5.629373 4.574183 3.266860 5.810783 4.907391 3.449148 2.452494 5.114429 3.387266 4.638148 6.841005 7.176539 5.678254 7.700534 7.054465 0.000000 2.934675 1.483478 3.995250 5.830956 5.589751 6.536611 5.150392 4.467368 7.200914 6.758340 5.487619 3.123772 4.735367 2.447454 3.513606 7.564954 8.572296 7.814725 9.401323 9.074627 3.975820 0.000000 5.337784 2.815535 1.473032 4.015208 7.449790 6.193668 4.983939 5.301873 7.399605 7.650910 6.767969 4.501302 3.729919 3.090334 2.530218 6.520361 8.599757 9.011609 9.808220 10.004025 6.206000 3.665120 0.000000 6.945963 7.097539 5.282565 2.754187 6.305095 2.157944 3.158441 4.510654 2.983442 4.355216 5.032891 5.631744 3.372328 5.752997 4.772278 1.104093 3.064938 5.409030 4.436663 5.457046 7.669399 7.980464 6.752027 0.000000 6.240369 6.175669 4.440535 2.216607 5.954392 2.121765 2.627104 3.963873 3.353234 4.487024 4.749467 4.899712 2.634057 4.901106 3.920331 1.095445 3.925052 5.737046 5.303300 6.087480 6.753627 7.298258 5.850741 1.777002 0.000000 6.866334 7.422749 6.066225 3.776922 5.808197 2.113229 3.323397 4.417134 2.599008 3.887910 4.644709 5.668396 3.962145 6.059710 5.323753 1.103681 2.618875 4.834639 3.892234 4.852478 7.257595 8.433981 7.497409 1.804539 1.789935 0.000000 7.403542 8.383555 7.243930 4.922091 5.823621 2.719828 4.109853 4.957827 2.194259 3.457577 4.723737 6.353809 5.016908 6.972403 6.388373 2.542653 1.092854 3.916204 2.160860 3.440920 7.969420 9.097424 8.700807 2.462448 3.620971 2.213206 0.000000 5.145205 7.529313 8.277563 7.214575 2.452319 4.601399 4.869218 4.111797 3.433727 2.149566 2.655354 5.101601 6.248454 6.441418 6.915874 5.862748 3.917803 1.094853 3.443534 2.189292 5.342559 7.740760 9.357482 6.406491 6.605042 5.818070 5.010418 0.000000 8.361967 9.934708 9.317359 7.200078 6.126959 4.626188 5.862159 6.222968 3.443975 3.924063 5.404731 7.632536 7.029700 8.560070 8.282820 4.892349 2.162235 3.428627 1.096022 2.185162 8.790516 10.447846 10.723454 4.919707 5.957545 4.410966 2.473957 4.357659 0.000000 7.499513 9.624978 9.778753 8.146755 4.882127 5.353075 6.183055 5.942132 3.946648 3.451713 4.675673 7.183271 7.545554 8.387807 8.531566 6.189123 3.446981 2.174786 2.187817 1.094673 7.764836 9.921136 11.037530 6.487693 7.160858 5.856449 4.339598 2.540058 2.520127 0.000000 5.922023 4.662630 1.933468 0.998254 6.841785 3.859803 3.259302 4.404125 5.210402 6.002436 5.736495 4.573720 1.939382 3.761575 2.348499 3.679541 6.086895 7.379946 7.434218 8.012700 6.840498 5.643770 3.286048 3.654674 3.058860 4.714768 5.896838 8.061997 8.180847 9.096373 0.000000 2.120404 4.477657 6.373992 6.619516 2.179881 5.272864 4.445542 3.117541 5.249192 4.243213 2.886056 2.801553 5.253853 3.984492 5.068953 6.503614 6.538891 4.877716 6.945669 6.231937 1.101776 4.927671 6.928075 7.385239 6.531770 6.775706 7.391722 4.503637 8.019122 6.895611 7.095148 0.000000 2.129362 3.317877 5.511649 6.361989 3.766156 5.813688 4.701148 3.608880 6.203996 5.493274 4.080664 2.701898 5.028735 3.269384 4.434768 6.858209 7.584506 6.399453 8.241301 7.730061 1.106463 4.009192 5.761943 7.732779 6.599629 7.279039 8.280332 6.180472 9.320934 8.503154 6.603547 1.831731 0.000000 2.060755 4.088681 6.649874 7.492767 3.499225 6.639349 5.580544 4.225889 6.732480 5.714105 4.267550 3.328361 6.091816 4.161440 5.505858 7.896467 8.073489 6.324232 8.491812 7.720256 1.100943 4.137967 6.846090 8.696095 7.835300 8.316572 8.915217 5.829600 9.577799 8.335379 7.778096 1.803552 1.810618 0.000000 3.595169 2.137422 3.795215 5.586941 5.995886 6.508760 5.177867 4.689530 7.196630 6.868393 5.746475 3.532123 4.646482 2.757350 3.489416 7.494606 8.498861 7.931079 9.352849 9.109938 4.834734 1.108236 3.507774 7.760535 7.277879 8.440835 8.958392 7.937054 10.357867 9.966510 5.341132 5.689478 4.955284 5.052906 0.000000 2.251033 2.128499 4.753692 6.247650 4.851460 6.461925 5.131361 4.185850 6.924558 6.282187 4.952318 2.864619 5.020844 2.725390 3.992117 7.641846 8.297619 7.204149 8.989256 8.513087 3.316514 1.101818 4.643482 8.111473 7.500634 8.436068 8.936380 7.004152 10.053100 9.287862 6.222896 4.239081 3.613588 3.326861 1.814298 0.000000 3.743112 2.066383 4.598998 6.686016 6.491347 7.552085 6.149333 5.470462 8.251791 7.795049 6.479714 4.078772 5.650595 3.334338 4.337697 8.526582 9.635311 8.838545 10.470638 10.122206 4.525785 1.100994 3.931417 8.959871 8.180921 9.389721 10.151610 8.716611 11.523594 10.956039 6.395113 5.567746 4.415611 4.518590 1.811157 1.813150 0.000000 5.199079 2.656007 2.131188 4.583618 7.461472 6.582447 5.319426 5.464476 7.678589 7.805728 6.868096 4.536885 4.174976 3.160370 2.905976 7.077707 8.900367 9.103664 10.034885 10.137722 6.213673 3.048750 1.102979 7.253349 6.536097 8.091748 9.072190 9.373603 10.967602 11.132926 3.915581 7.011370 5.907489 6.724669 2.679376 4.088436 3.271717 0.000000 5.113604 2.510096 2.130142 4.569724 7.363278 6.483514 5.218522 5.362514 7.664170 7.809451 6.800588 4.424062 4.094945 3.052601 2.820629 6.851816 8.929589 9.162486 10.111743 10.227600 5.755145 3.567847 1.100488 7.238624 6.121510 7.744126 9.095625 9.436985 11.066051 11.250230 3.948044 6.531113 5.157523 6.362951 3.737867 4.517828 3.662960 1.799839 0.000000 6.423723 3.911009 2.043555 4.295682 8.445555 6.795935 5.708794 6.210303 8.073715 8.467314 7.689509 5.527392 4.351771 4.135143 3.365582 6.914682 9.185194 9.848801 10.451947 10.762884 7.273117 4.702857 1.101433 7.039473 6.171401 7.897389 9.167814 10.266032 11.312460 11.816282 3.403589 7.967918 6.786068 7.931310 4.450912 5.709749 4.883247 1.808414 1.815701 0.000000 0.4396806 0.1916819 0.1394436 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= 257 257 257 257 257 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 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= 14878 NPrTT= 76779 LenC2= 12956 LenP2D= 41130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.09D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1087.11595096029 -1086.55580513892 0.560145821374 -1087.16675209921 -0.610946960289 -1087.41706059626 -0.250308497050 -1087.43023800555 -0.013177409291 -1087.44433727921 -0.014099273664 -1087.44545685618 -0.001119576965 -1087.44557448429 -0.000117628115 -1087.44559364455 -0.000019160263 -1087.44560056620 -0.000006921650 -1087.44560490097 -0.000004334767 -1087.44560848871 -0.000003587743 -1087.44560988776 -0.000001399045 -1087.44561061279 -0.000000725027 -1087.44578753700 -0.000176924216 -1087.44579307454 -0.000005537537 -1087.44579301308 0.000000061462 -1087.44579308432 -0.000000071237 -1087.44579308825 -0.000000003932 -1087.44579308876 -0.000000000511 -1087.44579308879 -0.000000000030 -1087.44579308884 -0.000000000050 -1087.44579309 22 1.083492718929e+03 -6.522438244826e+03 2.361212530728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18674777e+00 1.48671520e+00 -2.82292613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003022836 -0.005533855 -0.006485101 0.002651493 -0.006244416 0.006726585 0.003929705 0.010532851 0.000091934 0.019378763 0.021346405 -0.001816076 -0.000348755 -0.079866305 0.025674157 -0.005184594 0.006366480 0.000173189 -0.001765039 0.005147793 0.001430300 -0.005873926 -0.003824584 -0.002470999 0.010832223 0.014143074 0.000789258 0.003503074 -0.006402220 -0.000770565 -0.004051040 0.073198471 -0.022836501 0.000905397 0.009391657 -0.002827312 -0.010305228 -0.009557071 -0.000724183 -0.010514885 0.007857415 0.003713178 -0.021161682 -0.004777191 0.002706162 -0.003681155 0.008449870 0.002227752 0.005058947 0.007471120 0.001639919 0.002569365 -0.010113393 0.001638966 -0.011545304 0.002534190 -0.002571216 -0.008621488 -0.005275378 -0.001472174 -0.003654581 -0.010309454 -0.002762329 0.008242601 -0.009759597 0.005717468 0.006576995 0.012213067 0.005218771 -0.003779800 -0.000590494 0.003742453 -0.004537215 -0.002740946 -0.005449715 0.002161220 -0.004794170 0.001042460 -0.002322109 0.000862986 -0.002221380 0.001621905 0.000684751 0.000637748 -0.002419566 0.002046064 -0.000919872 -0.004209023 -0.003185190 -0.001011479 -0.002272579 -0.006518435 -0.000083205 0.000047304 -0.001740327 0.002585892 0.007308819 0.000467198 0.006060359 0.001953799 -0.006900410 0.007028744 0.001584375 0.003562579 -0.009900372 -0.000155447 -0.001818618 -0.003231451 0.005758968 -0.004940181 -0.006694488 0.006252004 -0.001845757 -0.003666976 0.004249707 0.000399630 -0.000014422 0.008793918 0.000062390 -0.000915479 0.079866305 0.012052662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.46859492433 -1087.46861528476 -0.000020360426 -1087.46860884609 0.000006438673 -1087.46861255831 -0.000003712222 -1087.46860990253 0.000002655784 -1087.46860582972 0.000004072800 -1087.46887048686 -0.000264657140 -1087.46887487849 -0.000004391621 -1087.46887474122 0.000000137263 -1087.46887490272 -0.000000161498 -1087.46887490885 -0.000000006126 -1087.46887491010 -0.000000001256 -1087.46887491042 -0.000000000315 -1087.46887491045 -0.000000000033 -1087.46887491 14 1.082350194087e+03 -6.469493512657e+03 2.335450275435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816180 -18.792176 -18.784508 -18.769664 -18.720527 -14.053293 -9.980397 -9.972802 -9.968139 -9.966496 -9.965690 -9.964562 -9.960151 -9.956358 -9.938875 -9.928441 -9.922535 -9.921047 -9.912027 -9.908712 -9.908555 -9.901757 -9.901371 -0.997432 -0.966475 -0.959102 -0.939118 -0.915152 -0.895817 -0.784170 -0.771310 -0.717190 -0.696692 -0.690088 -0.674450 -0.653697 -0.640041 -0.628997 -0.611029 -0.580088 -0.573216 -0.540496 -0.524956 -0.515818 -0.505052 -0.483947 -0.469051 -0.453423 -0.452139 -0.440528 -0.430070 -0.421042 -0.417058 -0.404123 -0.402266 -0.395883 -0.391434 -0.388929 -0.387268 -0.382515 -0.378686 -0.372141 -0.369701 -0.356641 -0.350203 -0.333171 -0.326131 -0.319755 -0.315135 -0.313330 -0.305340 -0.299477 -0.297930 -0.291821 -0.283601 -0.252233 -0.237772 -0.225731 -0.217002 -0.208327 -0.194257 -0.179589 -0.167850 -0.083095 -0.043804 -0.030526 -0.016712 -0.000986 0.024447 0.037122 0.062885 0.073560 0.080256 0.084187 0.094925 0.104936 0.109324 0.114249 0.125074 0.129742 0.135948 0.137291 0.140555 0.151945 0.156227 0.157365 0.159485 0.163784 0.170237 0.173832 0.180513 0.184799 0.190680 0.192320 0.199909 0.201116 0.210617 0.212700 0.214942 0.223172 0.234592 0.234915 0.239943 0.254086 0.256687 0.262267 0.265986 0.271909 0.280075 0.282535 0.286921 0.289074 0.296543 0.304744 0.305510 0.315030 0.318724 0.325657 0.330433 0.336904 0.346808 0.350571 0.355024 0.356335 0.358351 0.364778 0.371438 0.380795 0.385705 0.392819 0.400402 0.408260 0.412060 0.416185 0.421009 0.426334 0.428838 0.445374 0.449967 0.452167 0.465916 0.472502 0.488250 0.493695 0.509149 0.519367 0.526031 0.544657 0.552439 0.562822 0.573351 0.579438 0.593475 0.599054 0.611891 0.624849 0.632785 0.650073 0.662675 0.672995 0.683096 0.702370 0.719838 0.733396 0.747249 0.770794 0.783511 0.800140 0.808888 0.827948 0.848888 0.856108 0.867583 0.872779 0.883949 0.893942 0.902607 0.913926 0.929769 0.934535 0.941528 0.953990 0.964177 0.973298 0.995768 1.006526 1.014200 1.027866 1.035003 1.052228 1.072201 1.082626 1.090391 1.091579 1.107710 1.119119 1.125314 1.127159 1.140180 1.150240 1.158395 1.175266 1.180065 1.183068 1.190075 1.204482 1.218567 1.226019 1.232482 1.262574 1.279346 1.304411 1.333003 1.352484 1.484823 1.554881 1.697656 1.733720 1.755034 1.797800 1.811102 22.240962 22.430498 22.505843 22.528101 22.532272 22.546286 22.562580 22.578550 22.584448 22.604395 22.648865 22.680593 22.700118 22.710268 22.736681 22.788188 22.808520 31.549421 41.513108 41.539853 41.565508 41.576277 41.603570 29.117103 29.116673 29.117545 29.117153 29.117257 22.046145 15.954375 15.954066 15.954670 15.954860 15.954670 15.955162 15.958685 15.954411 15.958390 15.956670 15.958386 15.952580 15.955641 15.951691 15.954274 15.954042 15.955605 2.427693 2.520642 2.590104 2.607626 2.536041 1.949454 1.626925 1.609049 1.703577 1.722577 1.724831 1.666986 1.677520 1.618682 1.666478 1.675330 1.679196 1.690426 1.727713 1.664219 1.647426 1.483064 1.549651 1.615193 1.661614 1.633721 1.675154 1.190449 1.476436 1.138574 1.312565 1.497259 1.314107 1.474902 1.328338 1.513539 1.416415 1.325258 1.217927 1.304035 1.194707 1.339289 1.932000 1.862478 1.503195 1.410937 1.878526 1.669229 1.859079 1.653749 2.072143 1.755113 1.715613 2.116645 1.393033 1.921141 1.987975 1.929116 2.361444 1.888930 1.796188 1.624643 1.652631 1.783479 2.155942 1.893356 1.943966 1.963943 1.883298 1.664032 1.455785 1.799852 1.473052 1.724453 1.424753 1.349313 1.412011 1.419733 1.590906 1.458208 1.382601 1.247840 1.322548 1.649862 1.380998 1.776912 1.571739 1.321009 1.562371 1.887815 1.409097 2.200549 1.828117 1.372783 1.449593 1.352539 1.553276 1.318270 1.263532 1.506455 1.590050 2.221258 1.574885 1.542142 1.478880 1.918208 1.595515 2.053049 1.486912 1.697308 2.049702 1.710842 1.769974 1.896994 1.809135 2.027359 1.831077 1.925519 1.428134 1.672955 1.849941 1.914867 2.012470 1.746700 1.578353 1.832321 2.068321 2.072659 2.434605 2.153897 1.893099 2.064590 1.708758 1.748553 2.033474 1.910804 2.061235 1.976499 2.325451 2.052241 1.698470 2.121901 2.224119 2.101894 1.874735 1.962828 2.131658 3.448176 2.511005 2.013153 2.295052 2.179619 2.759795 2.534405 2.380862 2.440432 2.425576 2.476521 2.756067 2.694712 2.498726 2.499855 2.440821 2.653237 2.626930 2.348909 2.592466 2.628769 2.710655 2.736680 2.675321 2.584790 2.836855 2.793632 2.771237 2.854314 2.596861 2.888244 2.852385 2.802360 2.704780 2.839103 2.742464 2.758545 2.674753 2.830952 2.683381 2.761973 2.789289 2.718967 2.716808 2.651518 2.689997 2.840164 2.870637 2.853048 2.737494 2.960095 2.904574 2.850780 2.975967 2.729925 2.930033 2.924927 2.996473 3.003139 2.792422 3.021055 3.092727 2.837901 3.031964 2.926364 4.217496 5.185685 5.370982 5.265379 5.447326 5.316918 57.410907 57.407687 57.391480 57.392488 57.409475 57.392978 57.395893 57.410553 57.401573 57.411784 57.407539 57.396808 57.401651 57.400730 57.390277 57.381661 57.386768 80.069365 105.846178 105.841979 105.839136 105.841563 105.842484 1.082350194087D+03 PT9735.700S Sun Mar 4 12:43:11 2018 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.283103 -0.294338 -0.306563 -0.457795 -0.214050 -0.239629 0.186065 0.187861 0.242207 0.184180 0.056849 0.053109 -0.135895 0.081655 0.123077 -0.601056 -0.349429 -0.371862 -0.249804 -0.265765 -0.525578 -0.535801 -0.490283 0.252758 0.255659 0.211905 0.224829 0.273921 0.228901 0.234869 0.390955 0.268050 0.219722 0.219961 0.210426 0.283116 0.224147 0.225962 0.259310 0.221459 0.00000 -14.05329 -9.98040 -9.97280 -9.96814 -9.96650 -9.96569 -9.96456 -9.96015 -9.95636 -9.93887 -9.92844 -9.92254 -9.92105 -9.91203 -9.90871 -9.90856 -9.90176 -9.90137 -0.99743 -0.96648 -0.95910 -0.93912 -0.91515 -0.89582 -0.78417 -0.77131 -0.71719 -0.69669 -0.69009 -0.67445 -0.65370 -0.64004 -0.62900 -0.61103 -0.58009 -0.57322 -0.54050 -0.52496 -0.51582 -0.50505 -0.48395 -0.46905 -0.45342 -0.45214 -0.44053 -0.43007 -0.42104 -0.41706 -0.40412 -0.40227 -0.39588 -0.39143 -0.38893 -0.38727 -0.38252 -0.37869 -0.37214 -0.36970 -0.35664 -0.35020 -0.33317 -0.32613 -0.31975 -0.31513 -0.31333 -0.30534 -0.29948 -0.29793 -0.29182 -0.28360 -0.25223 -0.23777 -0.22573 -0.21700 -0.20833 -0.19426 -0.17959 -0.16785 -0.08309 -0.04380 -0.03053 -0.01671 -0.00099 0.02445 0.03712 0.06289 0.07356 0.08026 0.08419 0.09493 0.10494 0.10932 0.11425 0.12507 0.12974 0.13595 0.13729 0.14055 0.15195 0.15623 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1.27935 1.30441 1.33300 1.35248 1.48482 1.55488 1.69766 1.73372 1.75503 1.79780 1.81110 22.24096 22.43050 22.50584 22.52810 22.53227 22.54629 22.56258 22.57855 22.58445 22.60439 22.64886 22.68059 22.70012 22.71027 22.73668 22.78819 22.80852 31.54942 41.51311 41.53985 41.56551 41.57628 41.60357 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 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1.13232 0.85943 0.93919 0.91567 1.06592 1.22250 1.14057 0.28855 0.35324 0.37605 1.13224 0.85953 0.93126 0.90146 0.97873 1.15075 1.31937 0.19537 0.38957 0.49291 1.13229 0.85945 0.94462 0.90926 1.14450 1.01085 1.30298 0.33023 0.28410 0.52740 1.13251 0.85919 0.96983 0.87243 1.32867 1.03298 1.01050 0.45532 0.22411 0.37738 1.15909 0.83112 0.81137 0.74543 0.95748 0.98464 1.15275 0.08463 0.11251 0.39301 1.17429 0.81386 0.75175 0.37674 0.83379 0.91862 0.83921 -0.01219 -0.10663 0.20759 1.17427 0.81377 0.73966 0.50348 0.90926 0.88458 0.83405 -0.06199 -0.28443 0.26330 1.17436 0.81382 0.76189 0.35524 0.86466 0.91301 0.80099 -0.02458 -0.04314 0.18817 1.17429 0.81379 0.74840 0.46322 0.91569 0.89732 0.81665 -0.05360 -0.17882 0.21921 1.17450 0.81370 0.77745 0.35237 0.91989 0.85987 0.72846 0.05748 0.08628 0.18016 1.17438 0.81380 0.75782 0.39451 0.93313 0.77168 0.83614 0.12112 -0.02336 0.20328 1.17428 0.81388 0.75515 0.36421 0.93820 0.76151 0.87477 0.22373 -0.00232 0.21813 1.17431 0.81390 0.75291 0.35784 0.79941 0.89349 0.87623 0.03251 -0.01902 0.23886 1.17433 0.81387 0.76028 0.35220 0.82687 0.87544 0.85981 -0.04632 0.00792 0.22764 1.17424 0.81430 0.73555 0.72184 0.97650 0.78011 0.93417 0.19978 0.09048 0.21338 1.17432 0.81406 0.74713 0.53247 0.89731 0.93907 0.79920 0.02246 0.15607 0.25979 1.17439 0.81398 0.75517 0.56348 0.90360 0.96461 0.73915 0.04453 0.19768 0.20745 1.17443 0.81409 0.75596 0.55432 0.92466 0.92137 0.75134 0.12173 -0.01282 0.23147 1.17438 0.81415 0.75057 0.54112 0.92545 0.91183 0.77935 0.11330 0.00752 0.24679 1.17439 0.81427 0.74985 0.69078 0.99456 0.89045 0.73531 0.19996 0.16440 0.09896 1.17439 0.81428 0.74813 0.69422 0.95400 0.87593 0.79226 0.19990 0.15787 0.11545 1.17439 0.81428 0.75325 0.67945 0.65853 0.97745 0.98373 0.05515 0.17616 0.20669 0.51092 0.24599 0.50954 0.21920 0.51214 0.25654 0.51740 0.22941 0.50979 0.20983 0.51606 0.25728 0.51566 0.25252 0.46471 0.14311 0.50499 0.22139 0.51319 0.27638 0.51466 0.26327 0.51317 0.28093 0.50596 0.21192 0.51436 0.25976 0.51359 0.25680 0.51011 0.23633 0.51386 0.26172 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.286256 -0.293440 -0.351192 -0.445662 -0.262920 -0.232048 0.202954 0.224038 0.195570 0.183854 0.049840 0.017510 -0.121561 0.079538 0.147963 -0.640356 -0.341869 -0.364057 -0.236545 -0.264441 -0.512933 -0.526423 -0.479074 0.243096 0.271256 0.231326 0.253182 0.280382 0.226658 0.231821 0.392179 0.273625 0.210431 0.222068 0.205897 0.282118 0.225875 0.229613 0.253563 0.224419 0.00000 1.12621925e+00 1.54829319e+00 2.62773004e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8626 3.9354 0.0668 4.8668 -103.3014 -129.3486 -133.7049 -3.3971 -1.5766 0.6699 18.8169 -7.2303 -11.5866 -3.3971 -1.5766 0.6699 39.9994 -1.0310 -26.4251 18.5704 23.0220 -49.2712 13.0968 -18.6555 0.1383 -4.5939 -5778.2034 -2671.4234 -409.1328 107.0622 -139.5440 -37.9666 34.8987 -191.4468 52.7687 -1368.8686 -1226.8040 -512.2234 59.9559 -36.7546 -14.4529 0 -1087.4688749 8.826E-9 2.451E-5 13.9899311,-5.3755667,-8.6143644,-2.5256536,-1.1721887,0.4980449 C01 [X(C17H17N1O5)] 1.1262192 1.5482932 0.0262773 @ 0.000022537 0.000030656 -0.000021698 0.000044027 -0.000002372 -0.000008683 -0.000015619 -0.000002425 0.000103015 -0.000015738 0.000018135 -0.000003101 -0.000023897 0.000021584 0.000012179 -0.000063129 0.000020428 -0.000056242 0.000014899 -0.000067594 0.000019501 -0.000017414 0.000054451 0.000008323 0.000038078 0.000024509 0.000026382 -0.000042015 0.000038504 -0.000016442 0.000024665 -0.000043510 -0.000011009 0.000037966 -0.000026085 0.000013654 -0.000024067 -0.000000361 -0.000009248 -0.000030283 -0.000012535 0.000010209 0.000006713 -0.000013743 -0.000076331 0.000014338 -0.000054398 -0.000012431 0.000072802 -0.000026564 0.000011191 0.000012558 0.000003440 -0.000006558 0.000003603 -0.000009345 -0.000007033 -0.000025228 -0.000012912 0.000007418 -0.000017671 -0.000018366 0.000026896 -0.000028912 0.000002251 0.000041655 0.000022946 -0.000012997 -0.000001357 0.000003213 -0.000000313 -0.000003550 0.000000463 0.000015732 0.000000468 -0.000001168 0.000017271 0.000000318 -0.000037845 0.000008140 -0.000004969 0.000007360 0.000000144 0.000014062 0.000003797 0.000011758 0.000005459 0.000007266 0.000006281 -0.000012138 0.000013617 0.000004181 -0.000009175 0.000006931 0.000007505 0.000005972 0.000000236 0.000004524 0.000004893 0.000000477 0.000013203 0.000001094 0.000008544 0.000006535 -0.000008330 -0.000003600 -0.000005612 0.000006508 -0.000005671 -0.000002406 0.000001626 0.000001121 -0.000005467 -0.000017219 -0.000013440 0.000009501 -0.000011660 -0.000002463 -0.000001730 -0.000023651 298.1855999999998 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266037 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10305.inp" -scrdir="/scratch/" chk=000266037-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 000266037 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000036 0.067556 0.016928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.2242125202 264 620 264 83 83 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 0 298.1855999999998 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752324 0.000000 4.914120 2.985959 0.000000 5.625609 4.849366 2.559014 0.000000 2.787156 5.308217 6.577628 6.165853 0.000000 4.986976 5.704165 4.787872 2.887776 4.166042 0.000000 3.798124 4.289766 3.669045 2.472026 3.720362 1.414892 0.000000 2.503076 3.789191 4.246921 3.773368 2.443126 2.486840 1.448354 0.000000 5.256690 6.544649 6.039623 4.244266 3.684126 1.406522 2.446005 2.884739 0.000000 4.450283 6.270187 6.433032 5.115529 2.396295 2.454183 2.846514 2.513016 1.428316 0.000000 2.994820 5.022118 5.723343 4.993383 1.280179 2.897876 2.530896 1.484742 2.535153 1.481790 0.000000 1.404372 2.472143 3.786618 4.229594 2.968679 3.783735 2.483933 1.435939 4.314058 3.842419 2.550917 0.000000 4.225291 3.744604 2.326028 1.407901 4.907649 2.466691 1.422602 2.469229 3.727969 4.252327 3.821296 2.825368 0.000000 2.376792 1.411604 2.540587 3.719353 4.385346 4.294744 2.879911 2.491592 5.154891 4.983798 3.852921 1.418811 2.463845 0.000000 3.681481 2.441624 1.406517 2.408760 5.173020 3.767936 2.474898 2.853083 4.904821 5.132894 4.333479 2.440402 1.417729 1.416354 0.000000 6.272350 6.584787 5.066202 2.716545 5.574029 1.484560 2.532336 3.822746 2.475643 3.769917 4.330574 4.984552 2.975809 5.222104 4.374288 0.000000 6.655856 7.935931 7.186612 5.097231 4.848408 2.467184 3.749387 4.310876 1.427846 2.461489 3.830124 5.736949 4.886101 6.536776 6.165615 2.866816 0.000000 5.357332 7.472251 7.820822 6.479779 2.825459 3.746904 4.262427 3.812487 2.462203 1.419932 2.501920 5.018777 5.659593 6.256659 6.510652 4.915180 2.823789 0.000000 7.268810 8.891311 8.431698 6.452127 5.054130 3.745371 4.894570 5.156388 2.455450 2.828110 4.308715 6.559651 6.132682 7.528918 7.331611 4.259426 1.404472 2.434205 0.000000 6.719104 8.698695 8.722589 7.059617 4.223369 4.258405 5.114188 4.968105 2.851986 2.458384 3.799766 6.268897 6.470597 7.420414 7.492195 5.125155 2.457548 1.402711 1.420957 0.000000 1.481015 3.595483 5.847262 6.507858 2.909128 5.629373 4.574184 3.266861 5.810783 4.907392 3.449149 2.452495 5.114429 3.387266 4.638148 6.841005 7.176540 5.678254 7.700534 7.054466 0.000000 2.934675 1.483478 3.995250 5.830956 5.589751 6.536611 5.150392 4.467368 7.200915 6.758340 5.487620 3.123772 4.735367 2.447455 3.513606 7.564954 8.572296 7.814726 9.401324 9.074627 3.975819 0.000000 5.337784 2.815534 1.473032 4.015208 7.449790 6.193668 4.983939 5.301873 7.399605 7.650909 6.767969 4.501301 3.729918 3.090333 2.530217 6.520361 8.599756 9.011608 9.808220 10.004024 6.206000 3.665119 0.000000 6.945963 7.097539 5.282565 2.754187 6.305095 2.157945 3.158442 4.510654 2.983443 4.355216 5.032890 5.631744 3.372329 5.752996 4.772278 1.104093 3.064938 5.409030 4.436664 5.457046 7.669400 7.980464 6.752027 0.000000 6.240368 6.175668 4.440534 2.216606 5.954391 2.121764 2.627103 3.963873 3.353234 4.487023 4.749466 4.899711 2.634057 4.901104 3.920331 1.095446 3.925052 5.737045 5.303300 6.087480 6.753627 7.298257 5.850740 1.777002 0.000000 6.866334 7.422749 6.066225 3.776922 5.808196 2.113228 3.323397 4.417134 2.599008 3.887910 4.644709 5.668396 3.962146 6.059710 5.323753 1.103681 2.618875 4.834639 3.892234 4.852478 7.257596 8.433982 7.497409 1.804539 1.789935 0.000000 7.403541 8.383554 7.243930 4.922091 5.823619 2.719827 4.109853 4.957826 2.194258 3.457576 4.723736 6.353809 5.016908 6.972402 6.388373 2.542652 1.092853 3.916203 2.160861 3.440920 7.969420 9.097424 8.700806 2.462448 3.620971 2.213206 0.000000 5.145205 7.529313 8.277563 7.214575 2.452319 4.601399 4.869218 4.111797 3.433726 2.149566 2.655353 5.101602 6.248454 6.441418 6.915874 5.862747 3.917803 1.094853 3.443534 2.189292 5.342560 7.740761 9.357482 6.406491 6.605042 5.818070 5.010418 0.000000 8.361967 9.934708 9.317359 7.200078 6.126958 4.626188 5.862158 6.222968 3.443975 3.924063 5.404730 7.632537 7.029701 8.560069 8.282821 4.892348 2.162236 3.428627 1.096022 2.185162 8.790517 10.447846 10.723454 4.919708 5.957546 4.410966 2.473957 4.357659 0.000000 7.499513 9.624978 9.778753 8.146755 4.882127 5.353075 6.183055 5.942132 3.946648 3.451713 4.675673 7.183272 7.545555 8.387806 8.531566 6.189122 3.446981 2.174786 2.187816 1.094673 7.764837 9.921136 11.037529 6.487693 7.160858 5.856449 4.339597 2.540057 2.520127 0.000000 5.922023 4.662629 1.933468 0.998254 6.841785 3.859803 3.259302 4.404124 5.210402 6.002436 5.736494 4.573719 1.939382 3.761574 2.348499 3.679541 6.086894 7.379945 7.434219 8.012700 6.840498 5.643770 3.286048 3.654674 3.058860 4.714768 5.896838 8.061996 8.180847 9.096373 0.000000 2.120403 4.477656 6.373992 6.619516 2.179882 5.272863 4.445542 3.117541 5.249192 4.243213 2.886056 2.801553 5.253852 3.984491 5.068952 6.503614 6.538891 4.877717 6.945669 6.231937 1.101776 4.927671 6.928074 7.385238 6.531770 6.775706 7.391721 4.503638 8.019123 6.895611 7.095147 0.000000 2.129361 3.317876 5.511649 6.361989 3.766156 5.813688 4.701148 3.608881 6.203996 5.493274 4.080665 2.701897 5.028735 3.269384 4.434768 6.858209 7.584506 6.399453 8.241301 7.730060 1.106462 4.009192 5.761943 7.732779 6.599629 7.279039 8.280331 6.180472 9.320934 8.503154 6.603547 1.831730 0.000000 2.060755 4.088681 6.649874 7.492767 3.499225 6.639349 5.580544 4.225889 6.732479 5.714104 4.267551 3.328361 6.091815 4.161441 5.505857 7.896467 8.073489 6.324232 8.491812 7.720255 1.100942 4.137967 6.846089 8.696095 7.835299 8.316572 8.915216 5.829600 9.577798 8.335379 7.778096 1.803552 1.810618 0.000000 3.595170 2.137422 3.795215 5.586941 5.995887 6.508760 5.177868 4.689531 7.196631 6.868393 5.746476 3.532123 4.646482 2.757351 3.489416 7.494606 8.498861 7.931079 9.352850 9.109938 4.834734 1.108236 3.507773 7.760535 7.277879 8.440835 8.958392 7.937054 10.357868 9.966511 5.341131 5.689478 4.955284 5.052907 0.000000 2.251033 2.128500 4.753692 6.247650 4.851460 6.461925 5.131361 4.185850 6.924558 6.282186 4.952318 2.864618 5.020843 2.725390 3.992117 7.641846 8.297618 7.204149 8.989256 8.513087 3.316514 1.101818 4.643482 8.111473 7.500634 8.436068 8.936379 7.004152 10.053100 9.287862 6.222896 4.239080 3.613587 3.326860 1.814299 0.000000 3.743112 2.066383 4.598998 6.686015 6.491347 7.552085 6.149333 5.470462 8.251792 7.795048 6.479714 4.078771 5.650594 3.334338 4.337696 8.526582 9.635311 8.838545 10.470638 10.122206 4.525784 1.100993 3.931417 8.959871 8.180920 9.389720 10.151609 8.716611 11.523594 10.956039 6.395113 5.567746 4.415610 4.518590 1.811157 1.813150 0.000000 5.199079 2.656007 2.131189 4.583618 7.461472 6.582448 5.319426 5.464476 7.678590 7.805728 6.868096 4.536885 4.174976 3.160370 2.905976 7.077708 8.900367 9.103664 10.034885 10.137722 6.213673 3.048750 1.102979 7.253350 6.536097 8.091748 9.072190 9.373603 10.967603 11.132927 3.915581 7.011370 5.907489 6.724669 2.679375 4.088436 3.271716 0.000000 5.113604 2.510096 2.130142 4.569723 7.363278 6.483514 5.218522 5.362514 7.664170 7.809451 6.800588 4.424062 4.094944 3.052601 2.820629 6.851816 8.929588 9.162485 10.111743 10.227600 5.755145 3.567847 1.100488 7.238624 6.121509 7.744125 9.095624 9.436985 11.066051 11.250230 3.948044 6.531112 5.157523 6.362951 3.737867 4.517828 3.662960 1.799840 0.000000 6.423722 3.911009 2.043555 4.295682 8.445554 6.795935 5.708794 6.210303 8.073715 8.467313 7.689509 5.527391 4.351770 4.135143 3.365581 6.914682 9.185194 9.848800 10.451947 10.762884 7.273117 4.702857 1.101433 7.039472 6.171400 7.897389 9.167814 10.266031 11.312460 11.816282 3.403588 7.967917 6.786067 7.931310 4.450911 5.709749 4.883246 1.808414 1.815701 0.000000 C17H17NO5 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 0 298.1855999999998 AuxInfo=1/0/N:16,21,23,22,20,19,18,17,10,9,8,7,11,13,12,15,14,6,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s5s8s10;s1s8;s4s7;s2s12;s3s13s14;s6;s9;s10;s17;s18s19;s1;s2;s3;s16;s16;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396807 0.1916819 0.1394436 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= 14878 NPrTT= 76779 LenC2= 12956 LenP2D= 41130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.09D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1087.14521337459 -1086.45452850543 0.690684869152 -1087.16534648361 -0.710817978175 -1087.43293691566 -0.267590432050 -1087.45124145662 -0.018304540964 -1087.46695260948 -0.015711152858 -1087.46832369580 -0.001371086324 -1087.46851449983 -0.000190804029 -1087.46855610112 -0.000041601282 -1087.46858448791 -0.000028386792 -1087.46860241828 -0.000017930369 -1087.46861050514 -0.000008086862 -1087.46861244763 -0.000001942488 -1087.46887218622 -0.000259738593 -1087.46887726370 -0.000005077485 -1087.46887716409 0.000000099618 -1087.46887728531 -0.000000121218 -1087.46887728817 -0.000000002866 -1087.46887728903 -0.000000000857 -1087.46887728919 -0.000000000160 -1087.46887728923 -0.000000000042 -1087.46887728927 -0.000000000043 -1087.46887729 22 1.082350219617e+03 -6.469493773873e+03 2.335450464446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 8.77D+02 1.90D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.87D+02 2.47D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.65D+00 7.57D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.81D-04 1.66D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 9.90D-08 3.71D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.09D-11 2.46D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.93D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.863 1.227 245.661 -6.633 -1.022 107.366 615.659 1.734 587.283 -19.597 -3.935 173.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6247S Sun Mar 4 13:09:25 2018 -18.81618 -18.79217 -18.78450 -18.76966 -18.72053 -14.05329 -9.98040 -9.97280 -9.96814 -9.96650 -9.96569 -9.96456 -9.96015 -9.95636 -9.93887 -9.92844 -9.92253 -9.92105 -9.91203 -9.90871 -9.90856 -9.90175 -9.90137 -0.99743 -0.96647 -0.95910 -0.93912 -0.91515 -0.89581 -0.78417 -0.77131 -0.71719 -0.69669 -0.69009 -0.67445 -0.65370 -0.64004 -0.62900 -0.61103 -0.58009 -0.57322 -0.54050 -0.52496 -0.51582 -0.50505 -0.48395 -0.46905 -0.45342 -0.45214 -0.44053 -0.43007 -0.42104 -0.41706 -0.40412 -0.40226 -0.39588 -0.39143 -0.38893 -0.38727 -0.38251 -0.37869 -0.37214 -0.36970 -0.35664 -0.35020 -0.33317 -0.32613 -0.31975 -0.31513 -0.31333 -0.30534 -0.29947 -0.29793 -0.29182 -0.28360 -0.25223 -0.23777 -0.22573 -0.21700 -0.20832 -0.19426 -0.17959 -0.16785 -0.08310 -0.04380 -0.03053 -0.01672 -0.00099 0.02445 0.03713 0.06288 0.07356 0.08026 0.08418 0.09493 0.10494 0.10933 0.11424 0.12509 0.12974 0.13595 0.13729 0.14056 0.15195 0.15623 0.15739 0.15949 0.16382 0.17025 0.17384 0.18052 0.18481 0.19069 0.19231 0.19990 0.20111 0.21062 0.21269 0.21493 0.22316 0.23459 0.23490 0.23995 0.25409 0.25669 0.26228 0.26598 0.27193 0.28009 0.28255 0.28693 0.28907 0.29656 0.30474 0.30552 0.31503 0.31873 0.32564 0.33043 0.33690 0.34680 0.35058 0.35500 0.35632 0.35835 0.36478 0.37143 0.38079 0.38570 0.39282 0.40040 0.40825 0.41208 0.41623 0.42101 0.42633 0.42884 0.44537 0.44997 0.45215 0.46593 0.47249 0.48828 0.49365 0.50914 0.51937 0.52604 0.54467 0.55242 0.56286 0.57335 0.57944 0.59349 0.59906 0.61187 0.62486 0.63278 0.65007 0.66265 0.67297 0.68310 0.70238 0.71983 0.73339 0.74726 0.77077 0.78352 0.80014 0.80889 0.82795 0.84889 0.85611 0.86759 0.87279 0.88393 0.89394 0.90261 0.91392 0.92977 0.93453 0.94153 0.95399 0.96418 0.97332 0.99579 1.00652 1.01420 1.02786 1.03501 1.05223 1.07218 1.08262 1.09040 1.09159 1.10770 1.11913 1.12532 1.12718 1.14018 1.15024 1.15843 1.17530 1.18006 1.18305 1.19007 1.20448 1.21857 1.22602 1.23248 1.26258 1.27936 1.30440 1.33302 1.35249 1.48484 1.55488 1.69767 1.73372 1.75504 1.79779 1.81112 22.24096 22.43050 22.50584 22.52810 22.53227 22.54629 22.56258 22.57855 22.58445 22.60440 22.64887 22.68059 22.70012 22.71027 22.73668 22.78819 22.80852 31.54942 41.51311 41.53986 41.56551 41.57628 41.60357 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.286312 -0.293472 -0.351163 -0.445675 -0.262940 -0.231841 0.202622 0.224168 0.195444 0.183992 0.049848 0.017569 -0.121383 0.079383 0.147978 -0.640455 -0.341929 -0.364051 -0.236532 -0.264465 -0.512836 -0.526325 -0.479061 0.243111 0.271296 0.231340 0.253186 0.280365 0.226648 0.231827 0.392176 0.273618 0.210401 0.222044 0.205898 0.282079 0.225853 0.229612 0.253560 0.224419 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 O O O O O N C C C C C C C C C C C C C C C C C -0.286312 -0.293472 -0.351163 -0.053498 -0.262940 -0.231841 0.202622 0.224168 0.195444 0.183992 0.049848 0.017569 -0.121383 0.079383 0.147978 0.105291 -0.088743 -0.083685 -0.009884 -0.032639 0.193227 0.187504 0.228530 0.00000 -1.12602207e+00 -1.54756695e+00 5.56695121e-02 3.46863145e+02 1.22692785e+00 2.45660637e+02 -6.63259835e+00 -1.02230749e+00 1.07365662e+02 -45.6694 -8.0862 -0.6553 0.0004 0.0006 0.0008 8.7598 26.2068 47.3164 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 -45.6617 26.1656 47.3064 72.1419 100.5470 106.5454 111.8718 125.3864 134.2197 156.5711 164.9353 167.9124 175.4761 180.5349 204.3218 233.1389 254.4878 265.8346 288.6134 310.7817 316.7019 329.6970 342.2980 349.5320 385.5372 388.8134 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