Gaussian 09 GINC-KIMIK2035 CBGUSER 000140663 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29788.inp" -scrdir="/scratch/" chk=000140663.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140663 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 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 1 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 14 15 3 4 5 9 6 7 8 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 11 12 13 14 15 16 16 1.5351 1.5351 1.5351 1.48 1.5352 1.5352 1.5351 1.4801 1.0958 1.0966 1.0966 1.0966 1.0958 1.0966 1.0959 1.0967 1.0966 1.0966 1.0959 1.0965 1.0958 1.0966 1.0967 1.096 1.0966 1.0966 1.2009 1.201 1.372 1.3719 1.2003 1.2003 1.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 9 5 9 9 7 8 10 8 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.5376 109.5509 109.3937 109.5499 109.3977 109.3972 109.5517 109.5529 109.3876 109.5478 109.3985 109.3884 111.2276 111.3401 111.332 107.7518 107.7449 107.2499 111.3408 111.2284 111.3312 107.7475 107.246 107.7523 111.2252 111.3281 111.3352 107.7535 107.7532 107.2518 111.3307 111.2214 111.333 107.7535 107.2561 107.7527 111.2206 111.3319 111.3303 107.7591 107.7484 107.2572 111.2223 111.34 111.3369 107.747 107.7442 107.256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 2 9 10 11 12 13 14 1 2 9 10 11 12 13 14 9 10 11 12 13 14 15 16 9 10 11 12 13 14 15 16 11 12 13 14 15 16 16 15 11 12 13 14 15 16 16 15 18 26 18 26 20 34 20 34 18 26 18 26 20 34 20 34 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9852 179.9996 179.9923 179.978 179.9809 180.0022 179.9913 179.9838 179.9852 180.0692 179.9848 180.0071 180.0273 180.1149 180.0875 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 3 3 3 4 4 4 5 5 5 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -165.7549 -45.7502 74.2851 -45.7603 74.2444 -165.7203 74.2129 -165.7824 -45.747 60.0996 -60.0937 -179.7213 -60.0867 179.72 60.0925 -179.9973 59.8094 -59.8182 60.0953 -60.0935 179.7179 -179.7178 60.0934 -60.0951 -59.8054 -179.9942 59.8172 60.0868 -60.099 -179.723 -60.092 179.7222 60.0982 179.9953 59.8095 -59.8145 -179.7191 60.096 -60.0895 60.0873 -60.0976 179.7169 -59.8101 -179.995 59.8195 -60.0947 179.713 60.0829 60.102 -60.0903 -179.7204 -179.997 59.8107 -59.8195 60.0982 -179.7183 -60.0798 -60.0978 60.0857 179.7242 179.995 -59.8214 59.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 6207 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00269 0.00297 0.00300 0.00301 0.00303 0.00315 0.01664 0.01737 0.02113 0.02355 0.02454 0.02944 0.03468 0.03555 0.03817 0.04013 0.04274 0.04500 0.04553 0.04704 0.04784 0.04809 0.05451 0.05496 0.05497 0.05500 0.05506 0.05521 0.05628 0.05641 0.05649 0.05653 0.05660 0.05676 0.05712 0.05865 0.07118 0.08093 0.08668 0.09195 0.12848 0.13994 0.14745 0.15160 0.15789 0.15865 0.15929 0.15946 0.15989 0.15995 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16018 0.16075 0.16179 0.16233 0.16697 0.17242 0.26423 0.28560 0.28946 0.29084 0.29327 0.29504 0.31487 0.33655 0.33941 0.33987 0.34037 0.34053 0.34059 0.34060 0.34062 0.34066 0.34078 0.34086 0.34124 0.34135 0.34142 0.34159 0.34173 0.34242 0.34315 0.34720 0.49167 0.50607 0.52170 0.78495 0.89838 1.04340 1.04656 RFO step: Lambda=-5.04676599D-07. 1 2 3 0.00299156 0.00000681 0.00000000 0.00000258 0.00000042 0.00000042 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 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 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 2.94865 2.94814 2.94813 2.79472 2.94858 2.94792 2.94814 2.79496 2.08966 2.08649 2.08644 2.08641 2.08976 2.08646 2.08969 2.08640 2.08645 2.08654 2.08972 2.08648 2.08965 2.08644 2.08644 2.08973 2.08635 2.08644 2.35579 2.35579 2.56709 2.56711 2.37331 2.37332 2.55023 1.91419 1.91401 1.90666 1.91400 1.90774 1.90716 1.91481 1.91405 1.90627 1.91386 1.90799 1.90678 1.91157 1.93672 1.93675 1.89335 1.89346 1.89090 1.93665 1.91108 1.93666 1.89377 1.89091 1.89372 1.91158 1.93653 1.93630 1.89369 1.89354 1.89115 1.93709 1.91229 1.93627 1.89305 1.89073 1.89332 1.91093 1.93625 1.93702 1.89399 1.89384 1.89077 1.91162 1.93652 1.93637 1.89358 1.89370 1.89101 3.14101 3.13731 3.13973 3.13838 3.14215 3.14046 3.14329 3.14162 3.14060 3.13939 3.14158 3.14032 3.14187 3.14395 3.14284 3.14324 -3.06113 -0.96434 1.13331 -0.96537 1.13142 -3.05412 1.12936 -3.05703 -0.95939 1.05016 -1.03969 3.14016 -1.05267 3.14067 1.03734 3.14075 1.05090 -1.05243 1.03984 -1.05016 -3.14011 -3.14051 1.05266 -1.03728 -1.05009 -3.14010 1.05314 1.05157 -1.03858 3.14140 -1.05137 -3.14152 1.03846 3.14103 1.05089 -1.05232 -3.14136 1.05166 -1.03832 1.03877 -1.05139 -3.14138 -1.05032 -3.14049 1.05271 -1.05021 -3.14014 1.04001 1.05296 -1.03697 -3.14000 -3.14019 1.05306 -1.04997 1.04813 3.13815 -1.04196 -1.05550 1.03452 3.13759 3.13691 -1.05625 1.04682 -0.00006 0.00000 0.00000 0.00012 -0.00005 0.00001 0.00005 0.00007 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00008 0.00008 0.00013 0.00012 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00009 0.00013 0.00016 -0.00001 -0.00004 -0.00006 -0.00008 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00023 0.00008 0.00006 0.00031 -0.00008 0.00000 0.00003 0.00029 0.00011 -0.00004 -0.00002 0.00007 0.00015 -0.00004 0.00011 0.00002 0.00000 -0.00004 0.00014 -0.00001 0.00013 0.00000 0.00001 0.00011 0.00003 -0.00001 0.00004 0.00004 0.00013 0.00013 -0.00003 -0.00003 0.00011 -0.00023 0.00005 0.00005 -0.00010 0.00015 0.00009 -0.00021 0.00007 -0.00011 0.00018 0.00007 0.00001 0.00034 -0.00021 -0.00005 -0.00008 -0.00003 0.00003 0.00000 0.00012 0.00025 -0.00012 -0.00023 -0.00002 0.00011 0.00023 0.00007 -0.00011 -0.00007 -0.00025 -0.00017 0.00028 0.00001 0.00002 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-0.00003 -0.00006 -0.00009 -0.00003 -0.00004 0.00003 0.00002 0.00012 0.00011 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 0.00005 -0.00002 -0.00002 0.00010 -0.00025 0.00000 0.00005 0.00001 0.00015 0.00005 0.00006 0.00022 -0.00012 -0.00001 0.00000 -0.00016 0.00016 0.00019 -0.00026 0.00000 -0.00001 -0.00009 0.00006 -0.00011 -0.00025 0.00007 0.00010 0.00015 0.00012 -0.00001 0.00002 -0.00001 -0.00010 -0.00002 0.00007 -0.00021 0.00013 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00007 0.00004 -0.00001 -0.00003 -0.00009 0.00022 0.00049 0.00023 0.00055 -0.00024 -0.00018 -0.00029 -0.00028 -0.00009 -0.00079 -0.00038 -0.00067 -0.00033 -0.00028 -0.00013 0.00302 0.00339 0.00307 0.00348 0.00385 0.00353 0.00376 0.00413 0.00380 0.00072 0.00056 0.00069 0.00081 0.00065 0.00077 0.00071 0.00055 0.00068 0.00187 0.00164 0.00179 0.00173 0.00150 0.00165 0.00183 0.00160 0.00175 0.00061 0.00055 0.00061 0.00070 0.00064 0.00070 0.00067 0.00061 0.00067 0.00025 0.00019 0.00021 0.00039 0.00033 0.00035 0.00030 0.00024 0.00026 0.00038 0.00048 0.00054 0.00023 0.00033 0.00039 0.00039 0.00048 0.00055 -0.00029 -0.00028 -0.00030 0.00001 0.00002 0.00001 -0.00020 -0.00020 -0.00021 -0.00018 -0.00001 -0.00004 0.00025 -0.00012 0.00000 0.00007 0.00014 0.00006 -0.00005 0.00000 0.00001 0.00007 -0.00002 0.00000 -0.00002 -0.00008 -0.00006 0.00006 -0.00003 0.00004 -0.00004 -0.00005 0.00003 0.00000 -0.00005 0.00007 0.00006 0.00025 0.00024 -0.00004 -0.00005 0.00011 -0.00024 -0.00005 0.00009 -0.00012 0.00012 0.00019 -0.00046 0.00006 -0.00006 0.00019 0.00021 0.00006 0.00040 0.00001 -0.00017 -0.00009 -0.00003 -0.00013 0.00016 0.00031 -0.00001 -0.00012 -0.00024 -0.00011 0.00017 0.00012 -0.00018 -0.00004 0.00003 -0.00010 -0.00006 0.00027 0.00003 0.00002 -0.00023 -0.00003 0.00039 0.00002 0.00004 -0.00011 -0.00012 -0.00023 0.00031 -0.00002 0.00015 -0.00010 -0.00009 -0.00026 -0.00040 0.00108 0.00186 0.00212 0.00022 -0.00017 -0.00106 -0.00107 -0.00019 0.00042 -0.00106 0.00023 0.00005 0.00009 -0.00041 -0.00016 0.00326 0.00301 0.00217 0.00358 0.00333 0.00249 0.00354 0.00328 0.00245 -0.00032 -0.00047 -0.00021 0.00001 -0.00014 0.00012 -0.00025 -0.00040 -0.00014 0.00091 0.00076 0.00071 0.00063 0.00048 0.00043 0.00087 0.00072 0.00066 0.00021 0.00008 0.00024 0.00061 0.00048 0.00064 0.00042 0.00028 0.00045 -0.00014 -0.00030 -0.00045 -0.00012 -0.00028 -0.00043 -0.00019 -0.00035 -0.00050 -0.00037 -0.00049 -0.00025 -0.00046 -0.00058 -0.00034 -0.00014 -0.00027 -0.00002 0.00082 0.00089 0.00064 0.00123 0.00129 0.00105 0.00082 0.00088 0.00064 2.94846 2.94814 2.94809 2.79496 2.94846 2.94792 2.94821 2.79511 2.08972 2.08644 2.08644 2.08641 2.08983 2.08644 2.08969 2.08638 2.08637 2.08648 2.08979 2.08645 2.08969 2.08640 2.08639 2.08976 2.08635 2.08639 2.35585 2.35585 2.56734 2.56734 2.37327 2.37327 2.55033 1.91395 1.91396 1.90675 1.91388 1.90787 1.90735 1.91435 1.91411 1.90621 1.91405 1.90820 1.90684 1.91197 1.93674 1.93659 1.89326 1.89343 1.89078 1.93681 1.91139 1.93665 1.89364 1.89067 1.89360 1.91175 1.93665 1.93612 1.89365 1.89357 1.89105 1.93703 1.91256 1.93630 1.89307 1.89050 1.89328 1.91132 1.93626 1.93706 1.89388 1.89371 1.89055 1.91193 1.93649 1.93652 1.89348 1.89361 1.89075 3.14062 3.13839 3.14159 3.14051 3.14237 3.14029 3.14223 3.14054 3.14042 3.13981 3.14052 3.14054 3.14191 3.14404 3.14243 3.14308 -3.05787 -0.96133 1.13548 -0.96179 1.13475 -3.05163 1.13290 -3.05375 -0.95694 1.04984 -1.04016 3.13996 -1.05266 3.14053 1.03746 3.14050 1.05050 -1.05257 1.04076 -1.04940 -3.13940 -3.13988 1.05315 -1.03686 -1.04922 -3.13938 1.05380 1.05178 -1.03850 -3.14154 -1.05076 -3.14104 1.03910 3.14145 1.05117 -1.05188 -3.14149 1.05136 -1.03877 1.03865 -1.05168 3.14138 -1.05052 -3.14084 1.05221 -1.05058 -3.14064 1.03977 1.05250 -1.03756 -3.14034 -3.14034 1.05279 -1.04999 1.04895 3.13904 -1.04132 -1.05427 1.03582 3.13864 3.13773 -1.05537 1.04746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000035 0.009190 0.002992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.724241e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 14 15 3 4 5 9 6 7 8 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 11 12 13 14 15 16 16 1.5604 1.5601 1.5601 1.4789 1.5603 1.56 1.5601 1.479 1.1058 1.1041 1.1041 1.1041 1.1059 1.1041 1.1058 1.1041 1.1041 1.1041 1.1058 1.1041 1.1058 1.1041 1.1041 1.1058 1.104 1.1041 1.2466 1.2466 1.3584 1.3585 1.2559 1.2559 1.3495 -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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 9 5 9 9 7 8 10 8 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.6751 109.6646 109.2436 109.6643 109.3056 109.272 109.7103 109.6668 109.2212 109.6561 109.3199 109.2507 109.5246 110.9661 110.9679 108.4811 108.4874 108.3408 110.9621 109.497 110.9622 108.5048 108.3413 108.502 109.5254 110.9548 110.9416 108.5003 108.4921 108.3552 110.9869 109.566 110.94 108.4638 108.3311 108.4792 109.4882 110.9388 110.9831 108.5178 108.5089 108.3333 109.5275 110.9541 110.9461 108.494 108.5008 108.3468 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 2 9 10 11 12 13 14 1 2 9 10 11 12 13 9 10 11 12 13 14 15 16 9 10 11 12 13 14 15 11 12 13 14 15 16 16 15 11 12 13 14 15 16 16 18 26 18 26 20 34 20 34 18 26 18 26 20 34 20 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9669 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 179.7547 179.8933 179.8161 180.032 179.935 180.0974 180.0013 179.9433 179.8737 179.9994 179.927 180.0157 180.135 180.0714 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 3 3 3 4 4 4 5 5 5 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -175.3898 -55.2523 64.9339 -55.3119 64.8256 -174.9882 64.7074 -175.1551 -54.9689 60.1696 -59.5698 179.918 -60.3134 179.9471 59.4349 179.9519 60.2124 -60.2998 59.5786 -60.17 -179.9151 -179.9382 60.3132 -59.4319 -60.1657 -179.9143 60.3406 60.2506 -59.506 -180.0111 -60.239 -179.9956 59.4993 179.968 60.2113 -60.2938 -179.9865 60.2559 -59.4914 59.5173 -60.2404 180.0123 -60.1791 -179.9368 60.3159 -60.1727 -179.917 59.5885 60.3301 -59.4143 -179.9088 -179.9197 60.3359 -60.1586 60.0532 179.803 -59.6999 -60.4759 59.2739 179.7709 179.7316 -60.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.878700 0.000000 1.535082 12.474067 0.000000 1.535129 12.471813 2.507843 0.000000 1.535053 12.472616 2.507987 2.508010 0.000000 12.471214 1.535168 13.214169 12.944615 13.014232 0.000000 12.474445 1.535180 12.950267 13.016768 13.215868 2.508173 0.000000 12.472570 1.535078 13.017267 13.213292 12.946835 2.508108 2.508039 0.000000 1.480001 10.398700 2.460833 2.460932 2.460861 11.002771 11.005704 11.003804 0.000000 10.398600 1.480101 11.005076 11.003120 11.004046 2.460892 2.461068 2.460830 8.918600 0.000000 2.680902 9.197800 3.503735 3.504055 3.503851 9.813840 9.816423 9.814463 1.200901 7.717700 0.000000 9.197600 2.681102 9.815584 9.813915 9.814890 3.503877 3.504336 3.503817 7.717600 1.201001 6.516700 0.000000 4.052902 7.825801 4.786864 4.786883 4.787090 8.459548 8.461650 8.459839 2.572901 6.345701 1.372000 5.144700 0.000000 7.825701 4.053002 8.460832 8.459591 8.460566 4.786764 4.787489 4.786669 6.345701 2.572901 5.144800 1.371900 3.772800 0.000000 5.253202 6.625502 5.942101 5.941826 5.942435 7.280136 7.281666 7.280171 3.773202 5.145401 2.572301 3.944401 1.200300 2.572500 0.000000 6.625402 5.253302 7.280868 7.280099 7.280951 5.941841 5.942869 5.941720 5.145401 3.773201 3.944501 2.572201 2.572500 1.200300 1.372200 0.000000 2.185285 13.566238 1.095829 2.764473 2.764578 14.292065 14.042823 14.106031 3.422965 12.095857 4.535168 10.904712 5.849024 9.547113 7.016758 8.363212 0.000000 2.187258 12.234071 1.096577 2.766429 3.475996 13.009031 12.589027 12.852712 2.727901 10.780551 3.580029 9.607168 4.742108 8.276577 5.833994 7.125415 1.770898 0.000000 2.187190 12.234706 1.096620 3.475891 2.766526 13.057909 12.734298 12.660402 2.727868 10.781274 3.579920 9.607927 4.742298 8.277334 5.834478 7.126080 1.770855 1.765857 0.000000 2.187361 12.231688 2.766495 1.096645 3.476086 12.728002 12.659145 13.056245 2.728026 10.778480 3.580363 9.605398 4.742126 8.275257 5.833698 7.124594 3.121422 2.572233 3.778507 0.000000 2.185305 13.564076 2.764430 1.095788 2.764648 14.037106 14.105605 14.291446 3.423010 12.093995 4.535389 10.903135 5.849005 9.545949 7.016484 8.362489 2.568500 3.121274 3.778652 1.770871 0.000000 2.187179 12.230671 3.475824 1.096563 2.766534 12.582150 12.850984 13.006868 2.727940 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17431 0.81397 0.72953 0.51093 0.82991 0.88733 0.88734 0.06917 -0.02578 -0.02568 1.17431 0.81397 0.72953 0.51104 0.82984 0.88732 0.88730 0.06922 -0.02569 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AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.029334 0.000000 1.560358 12.629580 0.000000 1.560089 12.634202 2.551036 0.000000 1.560086 12.627635 2.550867 2.550644 0.000000 12.621658 1.560322 13.377699 13.125448 13.142209 0.000000 12.642768 1.559970 13.142240 13.170736 13.395652 2.551460 0.000000 12.626138 1.560087 13.149343 13.386136 13.122508 2.550875 2.550419 0.000000 1.478900 10.550438 2.478502 2.479231 2.478712 11.154181 11.174835 11.159126 0.000000 10.550360 1.479031 11.160886 11.166232 11.161640 2.478234 2.479456 2.478492 9.071462 0.000000 2.725529 9.303814 3.558569 3.560481 3.559378 9.919982 9.939961 9.925110 1.246629 7.824835 0.000000 9.303747 2.725652 9.925950 9.931603 9.928143 3.557007 3.562675 3.558393 7.824850 1.246628 6.578222 0.000000 4.083971 7.945382 4.827081 4.830410 4.829538 8.579564 8.597828 8.584556 2.605072 6.466396 1.358445 5.219780 0.000000 7.945297 4.084091 8.584715 8.590192 8.587616 4.824444 4.834840 4.827337 6.466399 2.605079 5.219772 1.358454 3.861329 0.000000 5.339874 6.689492 6.034790 6.038991 6.037948 7.346212 7.362453 7.350914 3.860976 5.210498 2.614349 3.963879 1.255904 2.605426 0.000000 6.689393 5.339982 7.350625 7.355723 7.353749 6.031251 6.044941 6.035068 5.210495 3.860980 3.963868 2.614359 2.605424 1.255905 1.349521 0.000000 2.193363 13.729025 1.105801 2.783701 2.784691 14.459530 14.242916 14.247888 3.433627 12.258641 4.589906 11.021632 5.891417 9.677031 7.113667 8.438114 0.000000 2.210591 12.389731 1.104124 2.800105 3.521802 13.190375 12.778097 12.971625 2.747685 10.935229 3.631684 9.716234 4.781420 8.398281 5.923654 7.193792 1.793305 0.000000 2.210592 12.386897 1.104095 3.521914 2.798813 13.203815 12.943089 12.783076 2.748393 10.933794 3.632368 9.715594 4.782445 8.398251 5.924642 7.194164 1.793352 1.790339 0.000000 2.210269 12.394356 2.800024 1.104078 3.521537 12.929789 12.807755 13.215582 2.748169 10.940609 3.633398 9.721936 4.784651 8.403801 5.927825 7.198914 3.139434 2.595542 3.819008 0.000000 2.192808 13.733277 2.783231 1.105853 2.784046 14.225838 14.269302 14.467255 3.433946 12.263502 4.591251 11.026710 5.894053 9.681865 7.117169 8.442516 2.557718 3.139130 3.798522 1.793577 0.000000 2.210290 12.395050 3.521933 1.104105 2.798463 12.761340 12.992832 13.198776 2.749569 10.943224 3.635640 9.725571 4.788271 8.407925 5.932049 7.203169 3.799030 3.819138 4.384458 1.790316 1.793567 0.000000 2.193145 13.727238 2.784114 2.783846 1.105817 14.241227 14.477952 14.222943 3.433771 12.259338 4.590533 11.023622 5.893438 9.679619 7.116360 8.440851 2.559947 3.799891 3.138521 3.799642 2.559152 3.138095 0.000000 2.210170 12.383715 2.799110 3.521477 1.104073 12.959973 13.203402 12.753881 2.747779 10.933412 3.632166 9.716711 4.783871 8.400109 5.926783 7.196261 3.140042 3.817715 2.593307 4.384002 3.799329 3.817389 1.793493 0.000000 2.210023 12.387050 3.521646 2.798694 1.104102 12.777705 13.223306 12.925664 2.748245 10.937268 3.633494 9.720789 4.786246 8.404062 5.929807 7.199940 3.799959 4.384185 3.817748 3.817216 3.139382 2.592677 1.793424 1.790466 0.000000 12.371035 2.210843 13.195829 12.918420 12.768154 1.104149 3.522385 2.799808 10.919216 2.747370 9.701953 3.628300 8.386009 4.775401 7.183388 5.915422 14.263511 13.098989 12.996826 12.814376 14.006543 12.508715 13.867412 12.553845 12.349748 0.000000 13.721781 2.193891 14.460968 14.226877 14.240573 1.105834 2.785645 2.784742 12.252604 3.433841 11.016341 4.588998 9.672572 5.889486 8.434411 7.110844 15.546071 14.261574 14.272914 14.019805 15.327970 13.862737 15.340602 14.044636 13.875863 1.793157 0.000000 12.383219 2.210224 13.191102 12.762352 12.966014 1.104118 2.799651 3.521596 10.930740 2.747733 9.712856 3.631191 8.395759 4.780791 7.191859 5.922627 14.260277 12.965004 13.107740 12.520599 13.863567 12.356751 14.051721 12.876195 12.569293 1.790268 1.793305 0.000000 13.741065 2.192547 14.242535 14.268556 14.475405 2.783653 1.105797 2.783765 12.271250 3.434015 11.034152 4.592867 9.688557 5.897606 8.448300 7.122139 15.343975 13.879678 14.031136 13.906684 15.368215 14.076553 15.561184 14.270192 14.288417 3.799389 2.559883 3.138467 0.000000 12.408972 2.209879 12.783674 12.998505 13.213848 3.522031 1.104094 2.797691 10.956377 2.749415 9.737941 3.638329 8.418971 4.794108 7.212743 5.940159 13.884845 12.377782 12.538808 12.603216 14.083430 12.912887 14.283294 12.983138 13.131974 4.384494 3.800654 3.818614 1.793691 0.000000 12.404195 2.210444 12.947139 12.808850 13.226320 2.800993 1.104097 3.521540 10.951286 2.748682 9.732739 3.636357 8.413900 4.790805 7.207926 5.936060 14.035808 12.537006 12.839519 12.391480 13.908043 12.598931 14.294776 13.124452 13.028841 3.819630 3.142001 2.595671 1.793592 1.790232 0.000000 13.725809 2.193189 14.249418 14.468433 14.221972 2.782533 2.785630 1.105837 12.257004 3.433685 11.020847 4.589816 9.676876 5.891655 8.438365 7.113915 15.348890 14.059155 13.883444 14.284760 15.552940 14.267498 15.323236 13.853672 14.012137 3.137321 2.558248 3.798326 2.561035 3.140406 3.801192 0.000000 12.393964 2.210145 12.793228 13.222266 12.934748 3.521689 2.796798 1.104050 10.942294 2.749877 9.724722 3.635853 8.407363 4.788410 7.202909 5.932031 13.892171 12.582634 12.373097 13.025924 14.289253 13.125483 14.022927 12.520687 12.829748 3.819369 3.799417 4.383973 3.136513 2.590008 3.815817 1.793420 0.000000 12.372627 2.210078 12.957023 13.184794 12.744555 2.800589 3.521225 1.104097 10.921302 2.745486 9.704241 3.627034 8.388172 4.775498 7.185269 5.916416 14.041977 12.871612 12.558376 13.104657 14.252921 12.959468 13.845336 12.334246 12.502585 2.595983 3.141928 3.818930 3.799995 3.815641 4.384027 1.793534 1.790348 0.000000 2.2151650 0.0883580 0.0883569 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= 178 178 178 181 181 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 6171 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 178 178 178 181 181 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.042582185545 -619.173117518658 -0.130535333112 -619.375856994207 -0.202739475549 -619.352876910429 0.022980083778 -619.397979372010 -0.045102461581 -619.400236249638 -0.002256877628 -619.400418799180 -0.000182549542 -619.400433755743 -0.000014956563 -619.400451095593 -0.000017339851 -619.400451033711 0.000000061882 -619.400451133982 -0.000000100271 -619.400451244168 -0.000000110185 -619.400451250294 -0.000000006126 -619.400451251284 -0.000000000990 -619.400451251438 -0.000000000154 -619.400451251447 -0.000000000009 -619.400451251455 -0.000000000008 -619.400451251 17 6.168060940013e+02 -3.093765904197e+03 1.028599031742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06949080e-04 8.20175476e-04 -2.21720584e-03 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 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 1 -0.004003463 -0.000118622 0.000051924 0.004051409 -0.000050448 0.000015206 -0.001111525 -0.003766775 0.009633379 -0.001211509 -0.006422883 -0.008070001 -0.001180116 0.010193793 -0.001488127 0.001121018 0.001403847 -0.010084212 0.001155381 -0.009507193 0.003912950 0.001043174 0.008188169 0.006237232 0.082290093 0.000016202 -0.000080161 -0.082127618 0.000034181 -0.000079014 -0.087042820 -0.000023120 0.000082841 0.086741958 -0.000046418 0.000082400 0.100509783 0.000058789 -0.000036397 -0.100431368 0.000001379 -0.000060005 -0.107482601 -0.000054606 0.000030069 0.107492216 0.000010918 0.000056447 0.006470712 0.000801283 -0.001971024 -0.001819730 -0.005198734 0.000187836 -0.001794300 0.003607073 0.003731862 -0.001767878 -0.004980524 0.001318275 0.006494692 0.001293970 0.001606398 -0.001813590 0.002441705 -0.004618620 0.006456009 -0.001977738 0.000273635 -0.001758772 0.002718234 0.004352496 -0.001769848 0.001406652 -0.005009966 0.001777047 0.004981869 -0.001462279 -0.006440757 -0.000242543 0.001976389 0.001821604 -0.004511821 -0.002711344 -0.006477803 0.001944651 -0.000827154 0.001797303 -0.000133184 0.005188340 0.001791278 -0.003770543 -0.003525150 -0.006376259 -0.001623542 -0.001253057 0.001782517 -0.001224342 0.005046899 0.001813764 0.004550320 -0.002508069 0.107492216 0.026793570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.420089178068 -619.420175749961 -0.000086571893 -619.420241049051 -0.000065299090 -619.420240684654 0.000000364397 -619.420241000894 -0.000000316240 -619.420241284524 -0.000000283630 -619.420241297218 -0.000000012694 -619.420241317199 -0.000000019981 -619.420241317741 -0.000000000543 -619.420241317854 -0.000000000113 -619.420241317869 -0.000000000015 -619.420241318 11 6.157479186644e+02 -3.071616228949e+03 1.018119274080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.949576 -9.949567 -9.935951 -9.935913 -9.933857 -9.933329 -9.926060 -9.926057 -9.924141 -9.924124 -9.894832 -9.894829 -9.894819 -9.894804 -9.894799 -9.894789 -0.764171 -0.763990 -0.736441 -0.714992 -0.686730 -0.657283 -0.626121 -0.626094 -0.626083 -0.626070 -0.601812 -0.564848 -0.539315 -0.516658 -0.492331 -0.432657 -0.432407 -0.399863 -0.399833 -0.399801 -0.399769 -0.354384 -0.354361 -0.354050 -0.354026 -0.330399 -0.330392 -0.327746 -0.327734 -0.325584 -0.325543 -0.310701 -0.310684 -0.305727 -0.305704 -0.291341 -0.291327 -0.247133 -0.247118 -0.190785 -0.190776 -0.086613 -0.086611 0.001818 0.001830 0.056486 0.069209 0.086838 0.086870 0.105858 0.109212 0.116311 0.116337 0.118712 0.127354 0.127441 0.128329 0.128953 0.138875 0.154185 0.158490 0.158507 0.158537 0.158573 0.161364 0.163142 0.163286 0.172589 0.176236 0.176297 0.182971 0.196448 0.196573 0.200809 0.200920 0.209047 0.209075 0.220659 0.232578 0.233835 0.233860 0.260089 0.260111 0.273380 0.273409 0.279173 0.279226 0.288198 0.288236 0.302671 0.304443 0.304471 0.313008 0.328363 0.328620 0.334543 0.336947 0.361194 0.361367 0.378075 0.378208 0.379201 0.379250 0.394682 0.394785 0.405083 0.409393 0.432967 0.433015 0.495546 0.495706 0.504395 0.521497 0.545530 0.545716 0.573388 0.597662 0.597908 0.650744 0.659333 0.659653 0.676794 0.712844 0.739618 0.739870 0.758021 0.800000 0.823444 0.836896 0.874736 0.874773 0.901400 0.942181 0.942234 0.947249 0.947307 0.959795 1.007805 1.043129 1.046506 1.057257 1.057308 1.057522 1.057551 1.086780 1.094616 1.117586 1.117634 1.121176 1.139859 1.140010 1.140089 1.140174 1.173185 1.174836 1.238553 1.238969 1.240244 1.240712 1.254787 1.303858 1.313467 1.354088 1.408535 22.277936 22.444935 22.498156 22.563533 22.564081 22.616338 22.616386 22.616413 22.616475 22.626616 22.669963 22.686819 22.792110 22.874202 22.884588 22.890187 15.959984 15.960942 15.949165 15.948602 15.953519 15.957258 15.946403 15.946724 15.955453 15.957192 15.956462 15.956298 15.956488 15.957055 15.956204 15.957389 1.432949 1.424310 1.780445 1.775802 1.790694 1.843871 1.343586 1.343650 1.343691 1.343755 1.711066 1.591262 1.532036 1.598350 1.655739 1.113947 1.115549 0.987101 0.987244 0.987212 0.987405 0.988306 0.988356 0.989227 0.989285 1.055211 1.055230 1.060906 1.060914 1.282011 1.282070 1.147572 1.147613 1.200900 1.201028 1.179870 1.179918 1.223666 1.223724 1.326666 1.326684 1.439850 1.439796 1.591252 1.591515 0.885899 0.973365 1.592865 1.593081 0.986867 1.114804 1.128816 1.128549 0.834553 1.255958 1.204544 1.977809 1.706303 0.783461 0.815537 1.126575 1.129414 1.158981 1.157202 1.709639 1.102986 1.101647 1.231998 1.006499 1.005447 1.704939 1.367221 1.368000 1.200575 1.199445 1.778827 1.777966 1.694553 1.519729 1.494104 1.494356 1.202140 1.200901 1.395729 1.394655 1.271198 1.270761 1.069379 1.070208 1.425112 1.052263 1.052480 2.007780 1.146996 1.146552 1.140429 1.747843 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17437 0.81397 0.72687 0.54238 0.82347 0.87647 0.87637 0.07434 -0.01141 -0.01118 1.17437 0.81397 0.72691 0.54228 0.82341 0.87652 0.87636 0.07420 -0.01149 -0.01129 1.17428 0.81427 0.72707 0.70455 0.91166 0.92695 0.85731 0.20687 0.23145 0.13716 1.17428 0.81427 0.72709 0.70454 0.91154 0.89114 0.89336 0.20666 0.18274 0.18586 1.17428 0.81427 0.72710 0.70447 0.91215 0.85829 0.92559 0.20718 0.13855 0.22953 1.17428 0.81427 0.72707 0.70461 0.91203 0.92945 0.85446 0.20731 0.23481 0.13345 1.17428 0.81427 0.72710 0.70451 0.91147 0.86298 0.92167 0.20652 0.14452 0.22419 1.17428 0.81427 0.72709 0.70449 0.91192 0.88403 0.90010 0.20704 0.17345 0.19480 1.17457 0.81360 0.76336 0.34405 0.95812 0.77320 0.77319 -0.16180 0.19643 0.19634 1.17457 0.81360 0.76336 0.34417 0.95811 0.77319 0.77316 -0.16182 0.19644 0.19637 1.17432 0.81385 0.74328 0.27038 0.95397 0.83511 0.83513 0.15793 0.20427 0.20428 1.17432 0.81385 0.74328 0.27042 0.95397 0.83509 0.83514 0.15794 0.20434 0.20423 1.17435 0.81391 0.75041 0.27624 0.95866 0.81688 0.81689 -0.02559 0.18998 0.18996 1.17435 0.81391 0.75041 0.27627 0.95865 0.81688 0.81688 -0.02555 0.18997 0.18997 1.17433 0.81389 0.74581 0.27439 0.95683 0.82408 0.82408 0.05338 0.19253 0.19255 1.17433 0.81389 0.74581 0.27438 0.95683 0.82407 0.82409 0.05332 0.19253 0.19256 0.51028 0.27424 0.51022 0.26457 0.51023 0.26460 0.51024 0.26457 0.51026 0.27432 0.51023 0.26467 0.51027 0.27427 0.51025 0.26460 0.51024 0.26466 0.51020 0.26456 0.51026 0.27425 0.51023 0.26460 0.51028 0.27427 0.51024 0.26473 0.51023 0.26460 0.51026 0.27428 0.51026 0.26468 0.51023 0.26455 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 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 H 0.114352 0.114757 -0.691568 -0.691469 -0.691412 -0.691739 -0.691527 -0.691464 0.168934 0.168872 -0.192525 -0.192596 0.038297 0.038244 -0.051888 -0.051822 0.215485 0.225208 0.225172 0.225189 0.215417 0.225101 0.215460 0.225151 0.225098 0.225234 0.215492 0.225168 0.215449 0.225033 0.225165 0.215454 0.225056 0.225223 0.00000 1.28084550e-04 9.56334410e-03 -3.68792678e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0243 -0.0094 0.0261 -44.7689 -96.4314 -96.4258 0.1050 -0.0396 -0.0018 34.4398 -17.2227 -17.2171 0.1050 -0.0396 -0.0018 0.0305 0.5385 0.1779 0.0260 0.6600 -0.2381 -0.0137 0.6130 -0.2405 -0.0018 -13131.7600 -455.1294 -454.9154 -16.4158 11.2284 -32.4486 0.2528 -0.7017 -0.0518 -2704.2361 -2703.8240 -151.6827 -0.0802 19.1675 2.7296 0 -619.4202413 7.164E-9 4.186E-5 25.6051729,-12.8046631,-12.8005099,0.0780448,-0.029445,-0.0013605 C01 [X(C16H18)] 0.0001281 0.0095633 -0.0036879 @ -0.000032865 0.000034128 0.000022452 0.000067199 -0.000046481 0.000058969 0.000016548 -0.000011695 -0.000096442 0.000013265 0.000041771 0.000070575 0.000042424 -0.000009233 0.000008967 0.000010462 -0.000032521 0.000067397 -0.000050013 0.000033745 -0.000085595 -0.000015319 0.000016186 -0.000037027 -0.000039194 0.000018926 -0.000022289 -0.000006921 0.000042619 -0.000032924 0.000050532 -0.000094286 0.000062525 -0.000044982 0.000072392 -0.000072256 -0.000150628 0.000027178 -0.000036297 0.000144908 -0.000035988 0.000046692 0.000074758 0.000078877 0.000012264 -0.000077019 -0.000074780 -0.000006234 0.000029007 -0.000017302 0.000033955 0.000006410 0.000025057 -0.000005271 -0.000011218 -0.000011758 -0.000012999 0.000004980 0.000000991 -0.000036032 0.000032876 -0.000027818 -0.000025395 0.000005313 -0.000010576 0.000011053 0.000003147 0.000016683 0.000000528 0.000010583 -0.000001971 -0.000013424 -0.000003579 -0.000014638 0.000046243 0.000004444 -0.000033747 0.000004916 -0.000029362 0.000002917 -0.000021138 0.000003631 0.000033593 -0.000006821 -0.000019597 -0.000045089 0.000013890 -0.000001668 -0.000009705 -0.000030828 -0.000014803 0.000012860 0.000026674 -0.000013365 0.000018979 0.000025697 0.000006475 0.000017310 -0.000012272 -0.000016433 -0.000016623 0.000040447 192.17119999999994 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000140663 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22766.inp" -scrdir="/scratch/" chk=000140663-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 000140663 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 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 1 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000052 0.073950 0.029715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.3287981802 196 456 196 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.029335 0.000000 1.560357 12.629580 0.000000 1.560089 12.634202 2.551036 0.000000 1.560085 12.627635 2.550867 2.550644 0.000000 12.621658 1.560321 13.377698 13.125447 13.142209 0.000000 12.642768 1.559971 13.142240 13.170736 13.395652 2.551460 0.000000 12.626138 1.560087 13.149343 13.386136 13.122508 2.550874 2.550419 0.000000 1.478900 10.550439 2.478502 2.479230 2.478712 11.154181 11.174836 11.159126 0.000000 10.550360 1.479031 11.160886 11.166232 11.161640 2.478234 2.479456 2.478492 9.071463 0.000000 2.725528 9.303814 3.558569 3.560481 3.559378 9.919981 9.939962 9.925110 1.246628 7.824836 0.000000 9.303747 2.725653 9.925950 9.931602 9.928143 3.557007 3.562675 3.558394 7.824849 1.246629 6.578222 0.000000 4.083971 7.945383 4.827081 4.830409 4.829537 8.579564 8.597829 8.584557 2.605072 6.466397 1.358445 5.219780 0.000000 7.945297 4.084091 8.584715 8.590192 8.587616 4.824444 4.834840 4.827337 6.466400 2.605079 5.219772 1.358454 3.861329 0.000000 5.339875 6.689492 6.034790 6.038991 6.037949 7.346211 7.362453 7.350914 3.860976 5.210498 2.614349 3.963879 1.255905 2.605426 0.000000 6.689394 5.339982 7.350625 7.355723 7.353749 6.031250 6.044941 6.035068 5.210496 3.860980 3.963869 2.614358 2.605425 1.255905 1.349521 0.000000 2.193363 13.729026 1.105801 2.783701 2.784691 14.459530 14.242917 14.247888 3.433627 12.258642 4.589906 11.021633 5.891417 9.677031 7.113667 8.438115 0.000000 2.210590 12.389731 1.104123 2.800104 3.521801 13.190374 12.778097 12.971625 2.747685 10.935229 3.631683 9.716234 4.781419 8.398280 5.923654 7.193792 1.793305 0.000000 2.210592 12.386898 1.104095 3.521914 2.798813 13.203814 12.943089 12.783076 2.748393 10.933794 3.632368 9.715594 4.782445 8.398251 5.924642 7.194164 1.793353 1.790339 0.000000 2.210269 12.394356 2.800023 1.104078 3.521537 12.929788 12.807755 13.215582 2.748169 10.940609 3.633398 9.721936 4.784650 8.403801 5.927825 7.198913 3.139435 2.595541 3.819008 0.000000 2.192808 13.733278 2.783231 1.105853 2.784046 14.225837 14.269302 14.467255 3.433945 12.263503 4.591250 11.026710 5.894053 9.681865 7.117169 8.442516 2.557717 3.139129 3.798523 1.793577 0.000000 2.210290 12.395050 3.521933 1.104105 2.798462 12.761340 12.992833 13.198776 2.749569 10.943224 3.635639 9.725571 4.788271 8.407926 5.932050 7.203170 3.799030 3.819137 4.384458 1.790316 1.793567 0.000000 2.193145 13.727238 2.784114 2.783847 1.105816 14.241226 14.477952 14.222943 3.433771 12.259338 4.590533 11.023622 5.893438 9.679619 7.116360 8.440851 2.559947 3.799891 3.138521 3.799643 2.559152 3.138095 0.000000 2.210170 12.383715 2.799111 3.521478 1.104074 12.959972 13.203402 12.753882 2.747779 10.933412 3.632166 9.716711 4.783870 8.400109 5.926783 7.196262 3.140043 3.817715 2.593307 4.384003 3.799330 3.817389 1.793493 0.000000 2.210023 12.387051 3.521646 2.798695 1.104102 12.777705 13.223307 12.925665 2.748245 10.937268 3.633494 9.720789 4.786246 8.404062 5.929807 7.199940 3.799961 4.384185 3.817749 3.817217 3.139382 2.592678 1.793424 1.790466 0.000000 12.371035 2.210842 13.195830 12.918421 12.768155 1.104149 3.522384 2.799807 10.919217 2.747370 9.701954 3.628300 8.386010 4.775401 7.183388 5.915422 14.263512 13.098988 12.996826 12.814376 14.006543 12.508715 13.867413 12.553845 12.349748 0.000000 13.721781 2.193891 14.460968 14.226876 14.240573 1.105835 2.785644 2.784742 12.252604 3.433841 11.016341 4.588998 9.672572 5.889486 8.434411 7.110844 15.546071 14.261573 14.272914 14.019804 15.327970 13.862737 15.340601 14.044636 13.875863 1.793157 0.000000 12.383219 2.210224 13.191102 12.762352 12.966013 1.104118 2.799651 3.521596 10.930740 2.747733 9.712856 3.631191 8.395759 4.780791 7.191859 5.922626 14.260277 12.965004 13.107740 12.520599 13.863567 12.356751 14.051720 12.876194 12.569293 1.790268 1.793305 0.000000 13.741065 2.192547 14.242536 14.268555 14.475406 2.783652 1.105797 2.783765 12.271251 3.434014 11.034153 4.592868 9.688558 5.897606 8.448300 7.122139 15.343975 13.879678 14.031136 13.906684 15.368215 14.076553 15.561183 14.270192 14.288417 3.799388 2.559883 3.138467 0.000000 12.408972 2.209880 12.783674 12.998505 13.213848 3.522031 1.104095 2.797691 10.956377 2.749415 9.737941 3.638329 8.418972 4.794108 7.212743 5.940159 13.884845 12.377781 12.538808 12.603216 14.083430 12.912888 14.283294 12.983138 13.131975 4.384494 3.800654 3.818615 1.793691 0.000000 12.404195 2.210444 12.947139 12.808850 13.226320 2.800993 1.104096 3.521539 10.951286 2.748681 9.732740 3.636357 8.413900 4.790805 7.207926 5.936060 14.035809 12.537006 12.839519 12.391480 13.908043 12.598931 14.294775 13.124452 13.028841 3.819630 3.142000 2.595671 1.793592 1.790232 0.000000 13.725809 2.193189 14.249418 14.468433 14.221973 2.782533 2.785631 1.105838 12.257005 3.433686 11.020848 4.589817 9.676877 5.891656 8.438366 7.113915 15.348891 14.059155 13.883445 14.284760 15.552941 14.267498 15.323236 13.853672 14.012138 3.137320 2.558248 3.798326 2.561035 3.140407 3.801192 0.000000 12.393964 2.210145 12.793228 13.222265 12.934748 3.521688 2.796799 1.104050 10.942294 2.749877 9.724722 3.635853 8.407364 4.788410 7.202909 5.932031 13.892172 12.582633 12.373097 13.025924 14.289253 13.125483 14.022926 12.520687 12.829748 3.819369 3.799417 4.383973 3.136514 2.590008 3.815817 1.793420 0.000000 12.372628 2.210077 12.957023 13.184794 12.744556 2.800589 3.521225 1.104097 10.921302 2.745486 9.704242 3.627034 8.388173 4.775498 7.185269 5.916416 14.041978 12.871612 12.558376 13.104656 14.252921 12.959468 13.845336 12.334246 12.502585 2.595983 3.141928 3.818930 3.799994 3.815641 4.384027 1.793535 1.790347 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:3,4,5,6,7,8,15,16,13,14,11,12,9,10,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2/rA:34CCCCCCCCC2C2C2C2C2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1;s2;s9;s10;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2151652 0.0883580 0.0883569 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= 8778 NPrTT= 44346 LenC2= 6171 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 178 178 178 178 181 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.094116555604 -619.212612660191 -0.118496104587 -619.411413212623 -0.198800552432 -619.398946450107 0.012466762516 -619.416985778997 -0.018039328890 -619.419988351174 -0.003002572177 -619.420160808309 -0.000172457135 -619.420170911985 -0.000010103676 -619.420225825678 -0.000054913693 -619.420224394833 0.000001430845 -619.420226033200 -0.000001638368 -619.420226022197 0.000000011003 -619.420226034787 -0.000000012590 -619.420226045777 -0.000000010989 -619.420226045954 -0.000000000177 -619.420226045974 -0.000000000020 -619.420226045968 0.000000000005 -619.420226046 17 6.157479957949e+02 -3.071616350311e+03 1.018119330290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203221. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.31D+03 3.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 2.55D+03 1.16D+01. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.18D+01 5.64D-01. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.72D-03 8.58D-03. 55 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 8.04D-07 9.58D-05. 13 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.95D-10 2.28D-06. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 2.45D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 591.655 0.205 114.211 -0.094 0.003 114.190 1514.744 1.221 165.982 -0.563 0.000 165.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231S 2017-07-13T13:31:59.000+02:00 -9.94958 -9.94956 -9.93595 -9.93591 -9.93386 -9.93333 -9.92606 -9.92606 -9.92414 -9.92412 -9.89484 -9.89482 -9.89482 -9.89480 -9.89480 -9.89479 -0.76417 -0.76399 -0.73644 -0.71499 -0.68673 -0.65728 -0.62612 -0.62609 -0.62608 -0.62607 -0.60181 -0.56485 -0.53932 -0.51666 -0.49233 -0.43265 -0.43240 -0.39986 -0.39983 -0.39980 -0.39977 -0.35439 -0.35436 -0.35405 -0.35402 -0.33040 -0.33039 -0.32775 -0.32773 -0.32558 -0.32554 -0.31070 -0.31068 -0.30573 -0.30570 -0.29134 -0.29133 -0.24713 -0.24712 -0.19078 -0.19078 -0.08661 -0.08661 0.00182 0.00183 0.05649 0.06921 0.08684 0.08687 0.10586 0.10921 0.11631 0.11634 0.11871 0.12735 0.12744 0.12833 0.12895 0.13888 0.15419 0.15849 0.15851 0.15854 0.15857 0.16136 0.16314 0.16329 0.17259 0.17624 0.17630 0.18297 0.19645 0.19657 0.20081 0.20092 0.20905 0.20908 0.22066 0.23258 0.23384 0.23386 0.26009 0.26011 0.27338 0.27341 0.27917 0.27923 0.28820 0.28824 0.30267 0.30444 0.30447 0.31301 0.32837 0.32862 0.33455 0.33695 0.36120 0.36136 0.37808 0.37821 0.37920 0.37925 0.39468 0.39479 0.40508 0.40939 0.43296 0.43302 0.49554 0.49571 0.50440 0.52150 0.54553 0.54571 0.57339 0.59766 0.59791 0.65075 0.65932 0.65967 0.67680 0.71284 0.73961 0.73988 0.75802 0.80000 0.82345 0.83690 0.87474 0.87478 0.90140 0.94218 0.94224 0.94726 0.94730 0.95980 1.00781 1.04313 1.04651 1.05725 1.05731 1.05752 1.05756 1.08678 1.09462 1.11759 1.11763 1.12118 1.13986 1.14001 1.14009 1.14018 1.17318 1.17484 1.23855 1.23897 1.24024 1.24071 1.25479 1.30386 1.31347 1.35409 1.40854 22.27794 22.44494 22.49816 22.56353 22.56408 22.61634 22.61639 22.61641 22.61647 22.62662 22.66996 22.68682 22.79211 22.87420 22.88459 22.89019 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 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 H 0.114510 0.114669 -0.691542 -0.691471 -0.691442 -0.691751 -0.691547 -0.691414 0.168924 0.168881 -0.192554 -0.192581 0.038308 0.038236 -0.051888 -0.051822 0.215448 0.225187 0.225144 0.225183 0.215410 0.225098 0.215448 0.225144 0.225100 0.225244 0.215510 0.225182 0.215458 0.225042 0.225180 0.215451 0.225044 0.225212 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 C C C C C C C C C C C C C C C C 0.114510 0.114669 -0.025763 -0.025780 -0.025751 -0.025814 -0.025868 -0.025706 0.168924 0.168881 -0.192554 -0.192581 0.038308 0.038236 -0.051888 -0.051822 0.00000 -3.19242830e-04 -6.92888110e-03 7.58616197e-03 5.91655099e+02 2.04791656e-01 1.14210603e+02 -9.35680419e-02 3.32309712e-03 1.14189737e+02 -14.9600 -4.5122 -2.2043 -0.0006 0.0007 0.0008 6.3695 22.2882 23.9483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5034 22.2742 23.2825 59.6631 60.7854 107.7604 108.3788 173.1151 173.3182 190.0501 196.0053 197.1599 252.0651 257.0545 258.4103 262.0671 263.9746 265.6644 325.3625 335.1506 336.0169 344.6171 345.7576 406.1992 406.2740 461.4515 467.1158 467.1586 500.4493 500.5084 532.2629 532.4525 533.8890 533.9976 592.5423 722.7526 811.6928 889.8920 920.5165 920.6325 921.4999 922.0415 949.6105 951.1954 1020.6777 1021.2579 1021.5438 1022.5322 1078.5365 1193.9342 1195.2157 1195.4777 1196.0311 1225.0493 1274.7235 1371.6884 1372.2160 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