Gaussian 09 GINC-KIMIK2031 CBGUSER 000020833 EM64L-G09RevD.01 26-Apr-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 132.1177 0 1 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22023.inp" -scrdir="/scratch/" chk=000020833.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 000020833 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 2 5 6 12 3 4 7 13 8 14 15 16 17 18 19 20 9 10 9 11 21 22 23 24 25 26 27 1.4911 1.5405 1.5406 1.0986 1.3948 1.3948 1.3949 1.0875 1.3949 1.0872 1.0952 1.0958 1.0954 1.0952 1.0955 1.0957 1.3948 1.4914 1.3949 1.4913 1.0876 1.0953 1.0954 1.0945 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 2 7 2 2 8 1 1 1 15 15 16 1 1 1 18 18 19 3 3 9 4 4 9 7 7 8 7 7 7 22 22 23 8 8 8 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 6 12 12 3 4 4 7 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 9 11 11 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.4937 112.4815 108.8556 109.8062 106.4218 106.4133 120.0022 120.0024 119.9953 120.0028 120.2799 119.7172 120.006 120.5682 119.4258 111.9788 110.7904 110.4996 107.8338 107.7062 107.873 111.9697 110.4975 110.7889 107.7119 107.8421 107.8723 120.0019 119.9934 120.0047 119.9961 119.99 120.014 119.998 119.9944 120.0072 111.1989 111.1277 110.059 106.968 108.6659 108.7192 111.2421 110.0611 111.0828 108.646 106.9631 108.7438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 4 4 1 1 3 3 2 2 13 13 2 2 14 14 3 3 10 10 3 3 3 9 9 9 4 4 11 11 4 4 4 9 9 9 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 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 3 4 3 4 3 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 7 13 8 14 8 14 9 10 9 10 9 11 9 11 8 21 8 21 22 23 24 22 23 24 7 21 7 21 25 26 27 25 26 27 117.6776 -62.2543 -117.6928 62.3753 -0.0165 -179.9484 65.3385 -55.0922 -174.5926 -60.7494 178.8199 59.3194 -175.5366 64.0327 -55.4677 -65.3155 174.6159 55.1187 60.7794 -59.2892 -178.7865 175.5719 55.5033 -63.9939 -179.9414 -0.0755 -0.0095 179.8564 179.9461 0.0623 0.0142 -179.8696 0.0 179.992 -179.8666 0.1254 -0.0095 179.995 179.8757 -0.1199 0.0047 179.7709 -179.9873 -0.2211 150.5306 31.4885 -89.0007 -29.4773 -148.5195 90.9914 0.0 -179.7661 179.9956 0.2294 -151.6273 87.8995 -32.5926 28.3771 -92.096 147.4119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4664 LenP2D= 16142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.68D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00250 0.00844 0.00881 0.00884 0.01599 0.01656 0.01658 0.02123 0.02157 0.02157 0.02157 0.02160 0.02163 0.03854 0.04320 0.05418 0.05459 0.05477 0.05492 0.05786 0.06930 0.07182 0.07277 0.07278 0.15871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16233 0.16501 0.16875 0.18031 0.23307 0.23470 0.23823 0.24839 0.24998 0.25028 0.27686 0.28471 0.31447 0.33301 0.33911 0.34137 0.34160 0.34189 0.34193 0.34200 0.34202 0.34204 0.34206 0.34214 0.34258 0.34298 0.34585 0.34857 0.35100 0.35128 0.35710 0.42518 0.42595 0.46418 0.46484 0.46496 0.48813 RFO step: Lambda=-3.54621996D-07. 1 2 3 0.00103582 0.00000104 0.00000000 0.00000100 0.00000022 0.00000022 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 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 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 2.89482 2.93385 2.93380 2.09571 2.67566 2.68000 2.67944 2.07612 2.67545 2.07512 2.08990 2.08804 2.09057 2.08988 2.09059 2.08799 2.67583 2.87264 2.67962 2.87317 2.07536 2.08729 2.08746 2.09330 2.08718 2.09328 2.08753 1.94956 1.95051 1.87512 1.93210 1.87630 1.87623 2.10224 2.11378 2.06714 2.12266 2.07893 2.08158 2.11914 2.08910 2.07493 1.93698 1.94046 1.93029 1.88085 1.88158 1.89163 1.93710 1.93023 1.94031 1.88154 1.88081 1.89181 2.06760 2.10725 2.10826 2.07104 2.10754 2.10452 2.11874 2.08236 2.08208 1.94599 1.94615 1.93896 1.88579 1.87205 1.87138 1.94589 1.93899 1.94651 1.87214 1.88534 1.87145 2.05912 -1.08979 -2.04863 1.08564 0.00548 3.13975 1.09546 -0.99783 -3.10024 -1.09021 3.09968 0.99727 -3.13479 1.05511 -1.04730 -1.09574 3.09997 0.99748 1.08940 -0.99808 -3.10057 3.13401 1.04654 -1.05595 3.13664 0.00019 0.00218 -3.13428 -3.13639 0.00014 -0.00198 3.13455 -0.00594 3.12236 3.13050 -0.02438 0.00556 -3.12265 -3.13101 0.02396 0.00966 -3.12996 -3.11863 0.02493 2.65564 0.54607 -1.54037 -0.49955 -2.60913 1.58762 -0.00949 3.13013 3.11875 -0.02482 -2.66942 1.52653 -0.56025 0.48580 -1.60143 2.59497 0.00018 -0.00009 -0.00010 0.00003 -0.00001 -0.00001 0.00007 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00005 -0.00002 0.00004 0.00002 0.00008 0.00003 -0.00003 -0.00005 -0.00004 0.00001 -0.00004 0.00001 -0.00004 -0.00004 -0.00006 0.00002 0.00007 0.00000 0.00001 -0.00004 -0.00002 0.00007 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00005 0.00000 -0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00020 -0.00007 -0.00007 -0.00003 -0.00005 -0.00003 -0.00003 0.00002 -0.00006 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00009 -0.00003 -0.00008 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00005 -0.00023 0.00015 0.00009 0.00010 -0.00003 0.00006 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00012 -0.00001 0.00008 -0.00001 0.00001 0.00006 -0.00012 0.00007 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00016 -0.00005 -0.00006 -0.00001 -0.00005 0.00001 -0.00005 0.00016 -0.00006 -0.00002 0.00001 0.00009 0.00012 0.00004 0.00007 -0.00039 -0.00030 -0.00041 -0.00039 -0.00030 -0.00042 -0.00064 -0.00055 -0.00067 0.00035 0.00038 0.00026 0.00035 0.00038 0.00026 0.00060 0.00062 0.00051 -0.00004 0.00003 -0.00007 0.00000 0.00004 -0.00002 0.00007 0.00001 0.00001 -0.00005 -0.00005 -0.00012 -0.00001 0.00005 0.00005 0.00011 0.00004 0.00014 0.00010 0.00021 0.00029 0.00008 0.00019 0.00022 0.00001 0.00012 -0.00004 -0.00014 -0.00011 -0.00021 -0.00014 -0.00003 0.00007 -0.00007 0.00003 0.00014 0.00061 -0.00036 -0.00039 0.00008 -0.00002 -0.00003 0.00017 -0.00006 0.00007 -0.00003 0.00007 -0.00007 -0.00014 0.00008 -0.00013 -0.00008 0.00009 0.00002 0.00019 0.00006 -0.00006 -0.00014 -0.00011 0.00006 -0.00013 0.00006 -0.00012 -0.00053 -0.00069 -0.00009 0.00032 0.00052 0.00055 -0.00018 -0.00007 0.00025 -0.00010 0.00014 -0.00005 -0.00009 0.00005 0.00004 0.00041 -0.00015 0.00011 -0.00006 -0.00019 -0.00014 0.00036 0.00014 -0.00013 -0.00016 -0.00007 -0.00014 -0.00012 -0.00002 0.00014 -0.00011 0.00015 -0.00005 0.00017 0.00000 -0.00017 0.00029 0.00032 -0.00007 -0.00010 -0.00022 -0.00026 0.00027 -0.00008 0.00034 -0.00023 -0.00010 -0.00023 0.00087 0.00050 0.00037 0.00000 0.00059 0.00022 0.00124 0.00114 0.00134 0.00229 0.00219 0.00239 0.00115 0.00105 0.00125 -0.00129 -0.00140 -0.00123 -0.00225 -0.00236 -0.00219 -0.00112 -0.00124 -0.00106 -0.00015 -0.00040 0.00021 -0.00004 0.00018 0.00037 -0.00019 0.00001 -0.00018 -0.00018 0.00007 0.00008 0.00014 0.00018 -0.00006 -0.00002 0.00013 0.00010 0.00012 0.00009 0.00265 0.00235 0.00251 0.00265 0.00236 0.00252 -0.00011 -0.00008 -0.00015 -0.00012 -0.00004 0.00012 0.00024 0.00000 0.00017 0.00029 0.00082 -0.00043 -0.00046 0.00005 -0.00007 -0.00007 0.00013 -0.00004 0.00001 -0.00001 0.00005 -0.00010 -0.00014 0.00007 -0.00014 -0.00010 0.00004 -0.00007 0.00016 -0.00002 -0.00004 -0.00016 -0.00013 0.00008 -0.00014 0.00008 -0.00014 -0.00059 -0.00074 -0.00032 0.00047 0.00061 0.00064 -0.00021 -0.00001 0.00022 -0.00006 0.00011 -0.00005 -0.00007 0.00003 0.00004 0.00028 -0.00016 0.00019 -0.00006 -0.00019 -0.00008 0.00024 0.00020 -0.00013 -0.00016 -0.00008 -0.00008 -0.00016 -0.00001 0.00017 -0.00013 0.00018 -0.00006 0.00020 -0.00001 -0.00019 0.00029 0.00032 -0.00012 0.00006 -0.00027 -0.00032 0.00026 -0.00013 0.00035 -0.00028 0.00006 -0.00029 0.00085 0.00051 0.00046 0.00012 0.00063 0.00029 0.00085 0.00085 0.00093 0.00190 0.00189 0.00197 0.00050 0.00050 0.00058 -0.00094 -0.00103 -0.00097 -0.00190 -0.00199 -0.00193 -0.00053 -0.00061 -0.00056 -0.00019 -0.00037 0.00014 -0.00004 0.00021 0.00035 -0.00012 0.00002 -0.00017 -0.00022 0.00002 -0.00004 0.00012 0.00023 -0.00002 0.00009 0.00017 0.00024 0.00023 0.00030 0.00293 0.00243 0.00270 0.00288 0.00237 0.00264 -0.00015 -0.00022 -0.00025 -0.00033 -0.00018 0.00009 0.00032 -0.00007 0.00020 0.00043 2.89564 2.93343 2.93335 2.09576 2.67559 2.67993 2.67957 2.07609 2.67545 2.07511 2.08995 2.08793 2.09042 2.08995 2.09046 2.08788 2.67587 2.87257 2.67978 2.87315 2.07532 2.08714 2.08733 2.09338 2.08703 2.09336 2.08739 1.94897 1.94978 1.87480 1.93257 1.87691 1.87688 2.10203 2.11377 2.06736 2.12260 2.07904 2.08153 2.11907 2.08913 2.07497 1.93726 1.94031 1.93048 1.88079 1.88139 1.89156 1.93734 1.93043 1.94018 1.88138 1.88073 1.89172 2.06744 2.10724 2.10843 2.07092 2.10773 2.10446 2.11893 2.08236 2.08189 1.94628 1.94647 1.93883 1.88586 1.87178 1.87107 1.94615 1.93886 1.94686 1.87186 1.88540 1.87116 2.05997 -1.08929 -2.04816 1.08577 0.00611 3.14004 1.09631 -0.99698 -3.09932 -1.08832 3.10158 0.99924 -3.13428 1.05561 -1.04673 -1.09668 3.09894 0.99651 1.08750 -1.00006 -3.10250 3.13349 1.04592 -1.05651 3.13645 -0.00018 0.00232 -3.13431 -3.13618 0.00049 -0.00210 3.13457 -0.00611 3.12214 3.13052 -0.02442 0.00568 -3.12243 -3.13103 0.02405 0.00983 -3.12972 -3.11841 0.02523 2.65857 0.54850 -1.53767 -0.49668 -2.60676 1.59026 -0.00964 3.12991 3.11849 -0.02514 -2.66960 1.52662 -0.55994 0.48574 -1.60123 2.59540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000033 0.004216 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.467492e-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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 2 5 6 12 3 4 7 13 8 14 15 16 17 18 19 20 9 10 9 11 21 22 23 24 25 26 27 1.5319 1.5525 1.5525 1.109 1.4159 1.4182 1.4179 1.0986 1.4158 1.0981 1.1059 1.1049 1.1063 1.1059 1.1063 1.1049 1.416 1.5201 1.418 1.5204 1.0982 1.1045 1.1046 1.1077 1.1045 1.1077 1.1047 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 5 5 6 1 1 3 2 2 7 2 2 8 1 1 1 15 15 16 1 1 1 18 18 19 3 3 9 4 4 9 7 7 8 7 7 7 22 22 23 8 8 8 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 6 12 12 3 4 4 7 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 9 11 11 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.7014 111.7562 107.4364 110.7012 107.5041 107.5002 120.4497 121.1104 118.4386 121.6197 119.1139 119.2658 121.4177 119.6967 118.885 110.9806 111.1804 110.5975 107.7648 107.8064 108.3826 110.9877 110.594 111.1718 107.8043 107.7626 108.3925 118.4649 120.7363 120.7943 118.662 120.7532 120.5802 121.3947 119.3107 119.2945 111.497 111.5063 111.0941 108.048 107.2606 107.2223 111.4912 111.0957 111.5265 107.2654 108.0222 107.2263 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 5 6 6 12 12 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 4 4 1 1 3 3 2 2 13 13 2 2 14 14 3 3 10 10 3 3 3 9 9 9 4 4 11 11 4 4 4 9 9 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 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 3 4 3 4 3 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 7 13 8 14 8 14 9 10 9 10 9 11 9 11 8 21 8 21 22 23 24 22 23 24 7 21 7 21 25 26 27 25 26 117.9791 -62.4405 -117.3777 62.2027 0.3138 179.8942 62.7653 -57.1712 -177.6307 -62.4647 177.5989 57.1393 -179.6101 60.4534 -60.0061 -62.7812 177.6153 57.1514 62.4179 -57.1857 -177.6496 179.5657 59.9621 -60.5018 179.7162 0.0107 0.1248 -179.5808 -179.7021 0.0081 -0.1134 179.5967 -0.3404 178.8982 179.3647 -1.3967 0.3187 -178.9149 -179.3938 1.3727 0.5535 -179.3335 -178.6846 1.4284 152.1569 31.2873 -88.2568 -28.6223 -149.4919 90.964 -0.544 179.343 178.6909 -1.422 -152.9467 87.4637 -32.1001 27.8345 -91.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491097 0.000000 2.499755 1.394804 0.000000 2.499748 1.394792 2.415804 0.000000 1.540483 2.520724 3.577524 3.098515 0.000000 1.540622 2.520661 3.577583 3.099399 2.520901 0.000000 3.781553 2.415987 1.394897 2.789609 4.742483 4.743111 0.000000 3.781588 2.416031 2.789679 1.394916 4.392460 4.393656 2.415903 0.000000 4.280891 2.789795 2.415965 2.415987 5.073353 5.074412 1.394792 1.394880 0.000000 4.998804 3.781741 2.499983 4.281001 5.980407 5.981046 1.491393 3.781791 2.500035 0.000000 4.998721 3.781690 4.281019 2.499910 5.398849 5.400343 3.781801 1.491340 2.500181 4.999294 0.000000 1.098604 2.118758 2.549157 3.394309 2.130003 2.130011 3.942088 4.534723 4.751082 4.906280 5.870746 0.000000 2.711708 2.158185 1.087489 3.403232 3.809655 3.810677 2.152282 3.877156 3.399569 2.701936 5.368496 2.292631 0.000000 2.716612 2.160951 3.404846 1.087164 2.974055 2.976693 3.876732 2.148911 3.397321 5.368121 2.696609 3.773870 4.307142 0.000000 2.198995 2.848958 4.100656 2.907608 1.095248 2.794049 5.084578 4.182341 5.117773 6.444973 4.922915 3.063999 4.560883 2.434182 0.000000 2.184507 2.753463 3.512247 3.379364 1.095754 3.482683 4.574953 4.473827 4.976960 5.691808 5.522902 2.496427 3.684937 3.460577 1.770689 0.000000 2.180561 3.462356 4.439147 4.123521 1.095389 2.760345 5.695678 5.453316 6.120236 6.861198 6.440729 2.435392 4.477873 3.908538 1.768956 1.771244 0.000000 2.198989 2.848540 4.100326 2.908169 2.794181 1.095227 5.084732 4.183179 5.118375 6.445141 4.924179 3.063940 4.561459 2.437205 2.621101 3.807612 3.131368 0.000000 2.180704 3.462384 4.439389 4.124143 2.760132 1.095452 5.696384 5.454279 6.121213 6.862004 6.441909 2.435612 4.479025 3.910393 3.130735 3.765077 2.546301 1.769053 0.000000 2.184561 2.753502 3.512398 3.381108 3.482577 1.095688 4.576238 4.476242 4.979129 5.693056 5.525889 2.496104 3.686629 3.464867 3.807597 4.335002 3.764997 1.770711 1.771233 0.000000 5.368444 3.877349 3.401527 3.401648 6.123992 6.126771 2.155201 2.155417 1.087559 2.706957 2.707429 5.817121 4.296843 4.293968 6.119254 5.972549 7.182859 6.121643 7.185345 5.977786 0.000000 5.836369 4.526437 3.366233 4.787398 6.863803 6.677610 2.146006 4.024111 2.652584 1.095306 5.017943 5.834842 3.690445 5.852634 7.229304 6.632360 7.782566 7.045177 7.617418 6.297177 2.451928 0.000000 5.025118 4.028117 2.659489 4.786137 6.143927 5.921299 2.145177 4.520698 3.359088 1.095377 5.828150 4.724767 2.460930 5.854600 6.745117 5.920400 6.906410 6.534399 6.707405 5.516527 3.684665 1.760632 0.000000 5.416968 4.259864 3.007972 4.768449 6.178463 6.585154 2.131198 4.270024 3.022349 1.094526 5.434156 5.277669 3.106235 5.834364 6.669110 5.699916 7.054284 7.061737 7.416855 6.435548 3.135248 1.779062 1.779712 0.000000 5.840812 4.529474 4.788122 3.369995 6.386442 6.193551 4.022091 2.146511 2.649203 5.014064 1.095328 6.638425 5.854563 3.690979 5.973989 6.492587 7.432577 5.758483 7.265769 6.163351 2.444897 4.792829 5.875541 5.501747 0.000000 5.407825 4.254269 4.768563 2.999949 5.526475 5.978231 4.275684 2.131139 3.030395 5.443269 1.094475 6.288645 5.834815 3.087377 4.971918 5.498726 6.577071 5.488121 6.964638 6.259321 3.149226 5.520725 6.356697 5.677164 1.778815 0.000000 5.029293 4.030298 4.785310 2.663332 5.401357 5.139550 4.517244 2.144538 3.354970 5.823112 1.095329 5.998969 5.853294 2.463737 4.788011 5.717440 6.362877 4.477963 6.139773 5.286676 3.678781 5.869305 6.548589 6.346792 1.760554 1.779906 0.000000 1.4830360 0.7977064 0.5881760 -9.88098 -9.88023 -9.87865 -9.87863 -9.87345 -9.87327 -0.78378 -0.72944 -0.70688 -0.66571 -0.61890 -0.60982 -0.60879 -0.55275 -0.50954 -0.48614 -0.44350 -0.42608 -0.39441 -0.37941 -0.37856 -0.36652 -0.36494 -0.36014 -0.35068 -0.34186 -0.33311 -0.32506 -0.31855 -0.29935 -0.29218 -0.28160 -0.27349 -0.27077 -0.20382 -0.20204 -0.02026 -0.01745 0.08849 0.10042 0.10255 0.10760 0.11834 0.11921 0.12513 0.14099 0.15586 0.15772 0.16413 0.16533 0.17131 0.17486 0.18543 0.18956 0.19674 0.19941 0.20154 0.20642 0.21558 0.23152 0.24354 0.24881 0.25497 0.26218 0.26494 0.27702 0.29358 0.30712 0.31865 0.32266 0.33334 0.33971 0.34493 0.35022 0.36378 0.37345 0.40922 0.41650 0.42191 0.42303 0.43261 0.44422 0.45207 0.46416 0.47107 0.49545 0.49886 0.51392 0.52464 0.53990 0.58676 0.59832 0.64160 0.67872 0.68011 0.69093 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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 -9.89709 -9.89688 -9.89420 -9.89227 -9.88114 -9.88098 -9.88023 -9.87865 -9.87863 -9.87345 -9.87327 -0.78378 -0.72944 -0.70688 -0.66571 -0.61890 -0.60982 -0.60879 -0.55275 -0.50954 -0.48614 -0.44350 -0.42608 -0.39441 -0.37941 -0.37856 -0.36652 -0.36494 -0.36014 -0.35068 -0.34186 -0.33311 -0.32506 -0.31855 -0.29935 -0.29218 -0.28160 -0.27349 -0.27077 -0.20382 -0.20204 -0.02026 -0.01745 0.08849 0.10042 0.10255 0.10760 0.11834 0.11921 0.12513 0.14099 0.15586 0.15772 0.16413 0.16533 0.17131 0.17486 0.18543 0.18956 0.19674 0.19941 0.20154 0.20642 0.21558 0.23152 0.24354 0.24881 0.25497 0.26218 0.26494 0.27702 0.29358 0.30712 0.31865 0.32266 0.33334 0.33971 0.34493 0.35022 0.36378 0.37345 0.40922 0.41650 0.42191 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17426 0.81405 0.72360 0.59696 0.87416 0.91699 0.85725 0.07107 0.18868 0.03736 1.17436 0.81388 0.76116 0.33812 0.92293 0.93327 0.75300 -0.17536 -0.33700 0.19505 1.17431 0.81393 0.74687 0.56436 0.92577 0.93191 0.79283 0.18661 0.27560 0.26320 1.17429 0.81390 0.74585 0.55744 0.92787 0.93362 0.79464 0.18128 0.22206 0.25385 1.17425 0.81430 0.72797 0.68196 0.91073 0.91627 0.88736 0.20898 0.21648 0.16860 1.17425 0.81429 0.72788 0.68233 0.91063 0.91627 0.88741 0.20865 0.21642 0.16863 1.17437 0.81396 0.76078 0.33562 0.92665 0.92214 0.75290 -0.19735 -0.18838 0.20303 1.17437 0.81393 0.75980 0.34612 0.93460 0.91501 0.75273 -0.24162 -0.13786 0.20532 1.17432 0.81393 0.74704 0.56301 0.93247 0.92285 0.79368 0.25697 0.15351 0.25760 1.17415 0.81428 0.72559 0.71644 0.91661 0.90976 0.92943 0.20773 0.19671 0.23356 1.17415 0.81428 0.72547 0.71736 0.93254 0.89417 0.92947 0.23785 0.17011 0.23365 0.52313 0.26691 0.52136 0.23004 0.52170 0.23333 0.51590 0.27028 0.51481 0.25707 0.51556 0.27106 0.51589 0.27055 0.51557 0.27133 0.51479 0.25669 0.52125 0.23302 0.51447 0.26277 0.51448 0.26202 0.51238 0.25291 0.51456 0.26267 0.51247 0.25234 0.51447 0.26175 -0.0341 0.0344 0.1032 0.1140 -63.4344 -63.3051 -71.1163 0.3134 -0.1387 -0.0112 2.5176 2.6468 -5.1644 0.3134 -0.1387 -0.0112 -19.6739 2.5354 1.7000 -4.9985 2.3253 -0.7713 -4.3317 1.5465 -0.3073 -0.1168 -1687.6967 -886.7540 -260.2723 22.8562 6.4445 2.9267 -1.3536 -3.8271 -0.4980 -435.7555 -345.0193 -193.2177 2.0105 -1.8775 3.2110 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 0 132.1177 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531874 0.000000 2.559259 1.415899 0.000000 2.569613 1.418192 2.434860 0.000000 1.552529 2.552609 3.632482 3.161121 0.000000 1.552502 2.553414 3.628722 3.160155 2.554342 0.000000 3.874077 2.473923 1.417899 2.834918 4.830698 4.825025 0.000000 3.877904 2.471639 2.830719 1.415785 4.478766 4.474923 2.471364 0.000000 4.367220 2.835392 2.435017 2.437413 5.154823 5.146276 1.415988 1.417993 0.000000 5.111215 3.864962 2.554300 4.354934 6.085875 6.089167 1.520136 3.864252 2.553392 0.000000 5.120898 3.864414 4.351016 2.552943 5.506069 5.513454 3.862313 1.520415 2.552647 5.103952 0.000000 1.109003 2.143510 2.586856 3.450696 2.162395 2.162320 4.003927 4.615142 4.813036 4.984837 5.980823 0.000000 2.750525 2.173817 1.098637 3.430034 3.854093 3.846867 2.177268 3.929343 3.430777 2.754139 5.449653 2.309352 0.000000 2.776836 2.181771 3.433104 1.098104 3.034095 3.031368 3.932986 2.170775 3.429701 5.453013 2.745588 3.832464 4.340812 0.000000 2.205214 2.841100 4.114836 2.921217 1.105929 2.832909 5.128857 4.213794 5.148868 6.510190 4.976785 3.094667 4.575491 2.453183 0.000000 2.207000 2.799750 3.574868 3.462124 1.104942 3.523247 4.674390 4.584818 5.079988 5.800314 5.654358 2.515563 3.730584 3.543470 1.785962 0.000000 2.200605 3.512029 4.525846 4.188883 1.106280 2.784262 5.809892 5.544697 6.217424 6.999238 6.544407 2.504565 4.563097 3.958183 1.787516 1.793247 0.000000 2.205269 2.842326 4.111900 2.920691 2.832619 1.105916 5.123922 4.210185 5.140634 6.514029 4.985911 3.094657 4.569570 2.450087 2.662716 3.854457 3.161951 0.000000 2.200546 3.512579 4.522589 4.188344 2.784572 1.106293 5.804979 5.541731 6.210303 7.001794 6.550895 2.504143 4.556598 3.956483 3.163012 3.796818 2.556082 1.787491 0.000000 2.206847 2.800485 3.567908 3.459851 3.523175 1.104916 4.663786 4.577560 5.064376 5.805810 5.665811 2.515653 3.717622 3.538709 3.854385 4.381617 3.796781 1.785904 1.793346 0.000000 5.465408 3.933602 3.431014 3.432264 6.219333 6.205935 2.175708 2.177333 1.098233 2.754107 2.751503 5.888982 4.338568 4.334791 6.163681 6.092747 7.293221 6.150298 7.281760 6.068520 0.000000 5.967529 4.625823 3.431720 4.874507 6.984445 6.807483 2.182071 4.113782 2.713428 1.104547 5.129174 5.931222 3.754949 5.951268 7.308433 6.755065 7.932674 7.132930 7.776939 6.437213 2.498805 0.000000 5.139963 4.119251 2.724345 4.873627 6.250614 6.038347 2.182253 4.618311 3.422336 1.104635 5.951847 4.804815 2.518380 5.952836 6.818690 6.020913 7.049471 6.616872 6.861428 5.636798 3.741049 1.787809 0.000000 5.538770 4.354036 3.076485 4.855236 6.293003 6.704128 2.179436 4.366386 3.095036 1.107725 5.547392 5.365342 3.174314 5.932580 6.742974 5.817006 7.204364 7.144681 7.566048 6.557331 3.207919 1.781339 1.780972 0.000000 5.977057 4.625611 4.868889 3.432328 6.504637 6.322368 4.107061 2.182199 2.707635 5.123495 1.104487 6.760733 5.947461 3.750364 6.038042 6.632445 7.550272 5.833391 7.393941 6.321983 2.488198 4.909812 6.007406 5.615963 0.000000 5.542874 4.349815 4.851589 3.069677 5.647172 6.105646 4.368342 2.179696 3.099668 5.553621 1.107718 6.412047 5.929498 3.156288 5.039189 5.645268 6.693523 5.569255 7.085149 6.411044 3.214439 5.631941 6.483313 5.795732 1.781341 0.000000 5.158812 4.123206 4.871654 2.727449 5.509396 5.266519 4.616411 2.182782 3.420102 5.950039 1.104673 6.123034 5.950055 2.517021 4.845210 5.846229 6.460140 4.555512 6.254533 5.447846 3.734616 6.007305 6.699426 6.478137 1.787499 1.781042 0.000000 1.4304116 0.7697532 0.5665187 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4660 LenP2D= 16050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.30D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.879496483553 -427.986411915944 -0.106915432391 -428.168267529850 -0.181855613906 -428.166097128427 0.002170401423 -428.170542764736 -0.004445636309 -428.170672840488 -0.000130075753 -428.170677826233 -0.000004985745 -428.170770003495 -0.000092177262 -428.170770097139 -0.000000093644 -428.170770132030 -0.000000034891 -428.170770150233 -0.000000018203 -428.170770152709 -0.000000002476 -428.170770152974 -0.000000000265 -428.170770153002 -0.000000000028 -428.170770152995 0.000000000007 -428.170770153 15 4.265047354777e+02 -2.188776683410e+03 7.362395963712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34178991e-02 1.35375969e-02 4.06131513e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020680215 0.001838230 -0.000331790 0.009266643 0.002646933 0.001562622 0.000921664 0.001729135 0.000145527 -0.000112089 -0.003345321 0.000117673 -0.000824358 0.001823873 0.002631060 -0.000672546 0.001895528 -0.002541746 -0.008854018 0.008427041 -0.001574771 -0.002527235 -0.010998303 -0.001559150 -0.003166120 0.000204142 0.000408882 -0.005334113 0.006009739 -0.003641878 -0.003020979 -0.007499708 -0.003659247 -0.001052367 0.007058224 -0.000004441 0.002908613 0.005926430 -0.000618009 0.004363575 -0.004720844 -0.000611862 -0.000916206 -0.006743129 -0.000280386 -0.002629014 0.001643218 0.005596667 0.006892536 0.001500527 -0.000213592 -0.000929236 -0.006750444 0.000260628 0.006876614 0.001473126 0.000207759 -0.002651461 0.001650758 -0.005606802 -0.006292285 -0.001153053 -0.000872239 -0.006521640 -0.000913162 -0.000367966 0.001741347 0.006378055 -0.000516591 -0.004032063 0.004988208 0.006184175 -0.006326436 -0.001512210 -0.000303431 -0.001753308 -0.006180394 0.006201268 0.003964268 -0.005376594 -0.000612359 0.020680215 0.004711524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.178070607892 -428.178084511856 -0.000013903964 -428.178083950817 0.000000561039 -428.178084802795 -0.000000851979 -428.178084840581 -0.000000037786 -428.178084841691 -0.000000001110 -428.178084841916 -0.000000000224 -428.178084841925 -0.000000000010 -428.178084841926 -0.000000000001 -428.178084842 9 4.257692984803e+02 -2.168827635040e+03 7.267046496121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.472910 0.456650 -0.582244 -0.817704 -0.822290 0.206259 0.236225 0.232478 0.211985 0.226402 0.209729 0.211468 0.209506 0.226721 0.234527 0.222353 0.223380 0.232808 0.222520 0.233099 0.223364 0.00000 -1.89023594e-02 8.02631651e-03 4.77654680e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0480 0.0204 0.1214 0.1322 -63.0997 -62.8762 -71.6573 0.2302 -0.1929 -0.0193 2.7781 3.0016 -5.7796 0.2302 -0.1929 -0.0193 -20.8084 1.6865 2.5925 -6.9682 2.6470 -0.5216 -3.5913 1.6690 0.2552 -0.1828 -1743.7301 -910.9249 -265.3291 18.2223 5.8953 1.1336 -1.7632 -5.0696 -0.4542 -448.9063 -357.8751 -201.0842 2.5647 -3.2659 2.8977 0 -428.1780848 4.56E-9 6.961E-5 2.065414,2.2315827,-4.2969966,0.1711724,-0.143431,-0.0143682 C01 [X(C11H16)] -0.0189024 0.0080263 0.0477655 @ 0.000396874 0.000097323 -0.000001885 -0.000259804 -0.000107677 0.000022512 0.000141814 0.000065250 -0.000001666 0.000090958 0.000003996 -0.000017623 -0.000092832 0.000029694 -0.000102064 -0.000106018 0.000038541 0.000098990 -0.000096677 0.000016230 0.000027972 0.000026982 -0.000083216 0.000024120 -0.000039812 0.000030246 -0.000030084 0.000023902 -0.000035887 -0.000086113 0.000002178 0.000026378 -0.000084921 -0.000028933 0.000033992 0.000004873 -0.000029556 -0.000020645 0.000008029 -0.000007190 0.000013309 0.000005783 0.000035678 -0.000013717 0.000029569 0.000008781 -0.000001887 -0.000022015 -0.000046555 -0.000008751 0.000020035 0.000030012 -0.000017986 -0.000029046 -0.000045153 -0.000006214 -0.000023873 0.000008797 -0.000003024 0.000019754 0.000028428 -0.000014822 -0.000000495 0.000012525 0.000028580 0.000050480 -0.000062626 -0.000021939 0.000012913 0.000000771 0.000019728 0.000007998 0.000044655 -0.000038751 0.000027575 0.000002417 -0.000019009 0.000007280 -0.000039620 -0.000009742 0.000031900 132.1177 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000020833 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1731.inp" -scrdir="/scratch/" chk=000020833-Freq.chk nprocshared=8 mem=31GB #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 000020833 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000399 0.000069 0.140419 0.033362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.378329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.1756262212 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531873 0.000000 2.559259 1.415899 0.000000 2.569612 1.418192 2.434860 0.000000 1.552529 2.552609 3.632482 3.161121 0.000000 1.552502 2.553415 3.628722 3.160156 2.554342 0.000000 3.874076 2.473922 1.417899 2.834918 4.830697 4.825025 0.000000 3.877904 2.471639 2.830719 1.415784 4.478766 4.474924 2.471364 0.000000 4.367219 2.835391 2.435017 2.437413 5.154822 5.146276 1.415987 1.417993 0.000000 5.111215 3.864962 2.554300 4.354933 6.085875 6.089167 1.520136 3.864252 2.553391 0.000000 5.120897 3.864414 4.351016 2.552943 5.506068 5.513454 3.862313 1.520415 2.552648 5.103952 0.000000 1.109003 2.143510 2.586855 3.450696 2.162395 2.162320 4.003927 4.615141 4.813035 4.984836 5.980822 0.000000 2.750525 2.173817 1.098636 3.430033 3.854093 3.846867 2.177268 3.929343 3.430776 2.754139 5.449652 2.309352 0.000000 2.776835 2.181771 3.433104 1.098105 3.034094 3.031368 3.932987 2.170775 3.429701 5.453013 2.745588 3.832463 4.340812 0.000000 2.205213 2.841101 4.114837 2.921218 1.105929 2.832910 5.128858 4.213795 5.148868 6.510191 4.976785 3.094667 4.575491 2.453183 0.000000 2.207000 2.799749 3.574868 3.462124 1.104942 3.523247 4.674390 4.584818 5.079987 5.800314 5.654357 2.515562 3.730584 3.543469 1.785962 0.000000 2.200606 3.512029 4.525847 4.188884 1.106281 2.784262 5.809893 5.544697 6.217424 6.999239 6.544407 2.504565 4.563098 3.958183 1.787516 1.793247 0.000000 2.205268 2.842327 4.111900 2.920691 2.832619 1.105916 5.123922 4.210185 5.140634 6.514029 4.985911 3.094656 4.569569 2.450087 2.662717 3.854457 3.161951 0.000000 2.200546 3.512580 4.522589 4.188344 2.784572 1.106292 5.804979 5.541730 6.210303 7.001794 6.550895 2.504143 4.556598 3.956482 3.163012 3.796818 2.556082 1.787490 0.000000 2.206847 2.800485 3.567908 3.459851 3.523176 1.104916 4.663785 4.577560 5.064375 5.805810 5.665810 2.515653 3.717622 3.538709 3.854385 4.381617 3.796782 1.785904 1.793347 0.000000 5.465408 3.933601 3.431014 3.432263 6.219332 6.205935 2.175708 2.177333 1.098233 2.754107 2.751503 5.888981 4.338567 4.334791 6.163682 6.092747 7.293221 6.150298 7.281760 6.068519 0.000000 5.967528 4.625823 3.431719 4.874507 6.984445 6.807483 2.182070 4.113782 2.713427 1.104546 5.129174 5.931221 3.754948 5.951268 7.308433 6.755064 7.932674 7.132930 7.776939 6.437212 2.498806 0.000000 5.139963 4.119251 2.724345 4.873627 6.250614 6.038347 2.182253 4.618311 3.422335 1.104634 5.951847 4.804815 2.518380 5.952836 6.818691 6.020913 7.049471 6.616873 6.861428 5.636798 3.741049 1.787808 0.000000 5.538770 4.354035 3.076484 4.855236 6.293003 6.704128 2.179436 4.366386 3.095036 1.107725 5.547392 5.365341 3.174313 5.932580 6.742974 5.817006 7.204364 7.144681 7.566047 6.557330 3.207919 1.781339 1.780971 0.000000 5.977056 4.625610 4.868889 3.432328 6.504637 6.322369 4.107061 2.182199 2.707635 5.123495 1.104488 6.760732 5.947461 3.750364 6.038042 6.632444 7.550272 5.833391 7.393941 6.321982 2.488198 4.909813 6.007406 5.615963 0.000000 5.542874 4.349815 4.851589 3.069677 5.647172 6.105647 4.368342 2.179696 3.099669 5.553621 1.107718 6.412046 5.929497 3.156289 5.039189 5.645268 6.693524 5.569256 7.085149 6.411044 3.214439 5.631942 6.483312 5.795733 1.781341 0.000000 5.158812 4.123207 4.871655 2.727449 5.509396 5.266519 4.616411 2.182782 3.420102 5.950040 1.104673 6.123034 5.950054 2.517022 4.845211 5.846229 6.460141 4.555513 6.254533 5.447846 3.734615 6.007305 6.699426 6.478137 1.787499 1.781042 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:5,6,10,11,9,3,4,1,7,8,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:27CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s7s8;s7;s8;s1;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4304115 0.7697533 0.5665188 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= 4851 NPrTT= 24150 LenC2= 4660 LenP2D= 16050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.30D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.909982477687 -428.007608845969 -0.097626368282 -428.176075151102 -0.168466305133 -428.173793644719 0.002281506383 -428.177870943874 -0.004077299155 -428.178000460180 -0.000129516306 -428.178004669535 -0.000004209354 -428.178096843699 -0.000092174164 -428.178096942654 -0.000000098955 -428.178096984312 -0.000000041658 -428.178097003501 -0.000000019188 -428.178097006932 -0.000000003432 -428.178097007225 -0.000000000293 -428.178097007235 -0.000000000010 -428.178097007239 -0.000000000004 -428.178097007 15 4.257692269961e+02 -2.168827550514e+03 7.267046002894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.18D+02 7.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 5.29D+01 1.38D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.27D-01 4.59D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 1.12D-05 4.52D-04. 36 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.58D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 7.44D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.095 -1.020 129.690 0.316 0.056 78.534 244.712 -1.142 240.103 0.370 0.006 119.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.100S 2017-04-26T19:13:20.000+02:00 -9.90536 -9.90518 -9.90211 -9.90034 -9.88818 -9.88778 -9.88742 -9.88593 -9.88588 -9.87832 -9.87822 -0.77274 -0.72139 -0.69861 -0.66071 -0.61534 -0.60770 -0.60543 -0.54729 -0.50813 -0.48550 -0.43825 -0.42008 -0.39192 -0.37815 -0.37107 -0.36426 -0.36019 -0.35641 -0.34753 -0.34333 -0.33211 -0.32479 -0.31777 -0.29865 -0.29268 -0.28118 -0.27432 -0.27100 -0.20298 -0.20150 -0.02498 -0.02247 0.08574 0.09675 0.09927 0.10302 0.11444 0.11626 0.11941 0.13737 0.15076 0.15599 0.16020 0.16202 0.16678 0.17161 0.17951 0.18537 0.19064 0.19413 0.19536 0.20090 0.21179 0.22475 0.23938 0.24416 0.25150 0.25948 0.26343 0.26937 0.29185 0.29851 0.30931 0.31981 0.32661 0.33222 0.33530 0.35015 0.35776 0.36074 0.39249 0.40091 0.40742 0.41626 0.43196 0.43821 0.44224 0.45909 0.46595 0.47109 0.47219 0.50823 0.51801 0.53705 0.57740 0.59026 0.60838 0.65537 0.67121 0.67568 0.68218 0.77910 0.79495 0.83654 0.88011 0.90497 0.90996 0.95509 0.95867 0.97032 0.99023 1.03427 1.05923 1.07248 1.08033 1.08747 1.09974 1.10611 1.12215 1.12821 1.13405 1.15256 1.20300 1.24099 1.25014 1.27287 1.29638 1.32455 1.36389 1.47444 22.33215 22.54416 22.56382 22.61054 22.62990 22.63979 22.64923 22.69192 22.70846 22.72786 22.81623 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240038 0.581573 -0.642390 -0.578844 -0.695653 -0.694803 0.472898 0.456663 -0.582241 -0.817709 -0.822284 0.206257 0.236230 0.232479 0.211982 0.226401 0.209726 0.211466 0.209503 0.226721 0.234530 0.222356 0.223383 0.232811 0.222521 0.233099 0.223362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.033780 0.581573 -0.406160 -0.346365 -0.047544 -0.047113 0.472898 0.456663 -0.347711 -0.139159 -0.143301 0.00000 1.89469397e-02 -7.81585522e-03 4.77877093e-02 1.45094807e+02 -1.02006392e+00 1.29689858e+02 3.15885613e-01 5.55423080e-02 7.85341359e+01 -13.5500 -6.3886 -0.0004 0.0003 0.0008 5.4800 8.5295 38.6605 46.0361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6368 38.4133 45.8844 111.1071 163.5254 195.0193 207.1774 220.3688 241.8227 248.7833 294.9422 315.3876 395.1604 471.2454 504.0924 523.2988 532.6744 589.9955 597.9028 717.7852 838.6677 867.5079 895.4103 907.6302 918.7846 926.1330 944.7825 953.4708 989.7319 999.3545 1016.0544 1044.8227 1050.0149 1081.0614 1114.3827 1149.8241 1178.6283 1189.4568 1279.2338 1307.0469 1307.9599 1336.5786 1375.4701 1378.1827 1394.3384 1395.0705 1396.2228 1432.5196 1450.2511 1465.0214 1467.7557 1472.6136 1473.4138 1476.4930 1479.7372 1482.8536 1490.1271 1611.5672 1614.4416 2971.7143 2972.1436 2972.2400 2975.1992 2978.8489 3052.6531 3052.8883 3064.6449 3071.9956 3075.8504 3080.3726 3080.5070 3080.7587 3104.4394 3105.8539 3111.5045 1.0123 2.6928 1.0216 2.9333 2.5777 2.8388 1.0657 3.0395 1.0972 2.5674 2.6120 3.2492 2.4255 3.0488 4.5000 3.1643 4.2568 2.7554 3.5634 1.9961 3.2424 1.4639 1.3117 1.3974 1.2040 2.2994 3.0863 1.4543 5.6377 1.5456 1.4955 1.5380 1.5995 1.5492 2.5700 1.7373 1.4198 1.5753 1.4327 1.3245 2.1500 2.3213 1.1948 5.0016 1.2217 1.2275 1.2635 2.0565 2.0225 1.0469 1.0495 1.0518 1.0557 1.0496 1.2539 1.1574 1.2018 5.8938 5.9793 1.0382 1.0348 1.0381 1.0363 1.0830 1.0953 1.0953 1.1000 1.0992 1.1005 1.0996 1.0997 1.0997 1.0907 1.0908 1.0920 0.0001 0.0023 0.0013 0.0213 0.0406 0.0636 0.0270 0.0870 0.0378 0.0936 0.1339 0.1904 0.2231 0.3989 0.6737 0.5105 0.7116 0.5651 0.7505 0.6059 1.3437 0.6491 0.6196 0.6782 0.5988 1.1620 1.6231 0.7789 3.2538 0.9095 0.9096 0.9892 1.0390 1.0668 1.8804 1.3533 1.1621 1.3131 1.3814 1.3331 2.1671 2.4432 1.3319 5.5972 1.3994 1.4075 1.4512 2.4864 2.5063 1.3238 1.3321 1.3439 1.3503 1.3482 1.6176 1.4995 1.5723 9.0187 9.1822 5.4021 5.3860 5.4034 5.4048 5.6622 6.0137 6.0146 6.0873 6.1119 6.1344 6.1472 6.1483 6.1493 6.1934 6.1994 6.2287 0.3240 0.0614 0.5613 1.9167 0.2054 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