Gaussian 09 GINC-KIMIK2023 CBGUSER 000287026 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.08311919999994 0 1 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7813.inp" -scrdir="/scratch/" chk=000287026.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287026 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 19 19 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 13 13 14 14 15 15 16 18 17 19 20 30 21 31 20 21 14 15 16 17 22 23 24 25 20 26 27 21 28 29 1.3544 1.3544 1.3513 1.3568 1.3568 1.3513 1.4334 1.4301 1.4334 1.4301 1.3711 0.9972 1.3711 0.9972 1.2067 1.2067 1.5676 1.5676 1.5436 1.5436 1.1144 1.1085 1.1144 1.1085 1.5174 1.115 1.1064 1.5174 1.115 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 17 20 21 1 1 1 2 2 14 3 3 3 4 4 13 5 5 5 6 6 13 7 7 7 14 14 22 8 8 8 15 15 24 7 7 7 20 20 26 8 8 8 21 21 28 9 9 11 10 10 12 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 19 30 31 2 14 15 14 15 15 4 13 16 13 16 16 6 13 17 13 17 17 14 22 23 22 23 23 15 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 11 18 18 12 19 19 116.7266 116.727 113.039 113.0405 101.2252 109.3297 109.9755 109.978 109.3285 115.9894 101.654 109.346 109.0618 108.3036 110.5849 116.8136 101.6532 108.3061 110.5823 109.3423 109.0657 116.8141 108.0561 101.8631 112.1263 111.6642 114.4179 108.0304 108.0608 101.8624 112.1247 111.6644 114.4171 108.0287 111.0249 101.5824 112.5109 111.8823 110.3356 109.2398 111.0238 101.5826 112.5133 111.8818 110.3349 109.2397 120.8519 109.1873 129.944 120.8515 109.1867 129.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 18 16 16 16 19 19 19 17 17 17 30 30 31 31 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 13 13 13 5 5 5 6 6 6 13 13 13 7 7 26 26 27 27 8 8 28 28 29 29 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 18 18 18 17 17 17 19 19 19 20 20 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 14 22 23 20 26 27 15 24 25 21 28 29 11 18 12 19 3 4 16 3 4 16 3 4 16 5 6 17 5 6 17 5 6 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 11 9 11 9 11 10 12 10 12 10 12 91.1695 -151.1046 -35.838 67.6503 -173.2482 -56.5652 91.1556 -151.1166 -35.8531 67.6562 -173.2432 -56.5592 0.3092 178.9586 0.3083 178.9573 -79.8272 170.1962 44.5951 30.4781 -79.4985 154.9004 155.1601 45.1834 -80.4176 -79.5017 30.4735 154.8982 170.195 -79.8299 44.5949 45.1799 155.155 -80.4202 1.8629 -109.3696 127.5304 112.8446 1.6121 -121.488 -122.7035 126.064 2.964 112.8431 1.6088 -121.4885 1.8617 -109.3727 127.5301 -122.7033 126.0624 2.9651 141.3113 -40.201 28.5948 -152.9176 -93.2464 85.2413 141.3403 -40.1727 28.6245 -152.8885 -93.2157 85.2713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8882 LenP2D= 28260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.31D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00163 0.00223 0.00534 0.00627 0.00688 0.01151 0.01292 0.01348 0.01434 0.02063 0.02070 0.03766 0.04085 0.04597 0.04685 0.04843 0.05047 0.05224 0.05787 0.05886 0.05973 0.06297 0.06782 0.06848 0.07410 0.07474 0.08411 0.11671 0.11751 0.11813 0.12245 0.13866 0.14053 0.14204 0.14446 0.14515 0.14709 0.15004 0.15834 0.16001 0.19307 0.19954 0.20229 0.20362 0.21852 0.22359 0.23377 0.24100 0.24828 0.25000 0.25007 0.25365 0.25733 0.26085 0.27774 0.28061 0.28948 0.29726 0.30621 0.30997 0.31807 0.32085 0.32141 0.32179 0.32644 0.32828 0.32949 0.33128 0.34084 0.35184 0.40598 0.40778 0.41224 0.43689 0.47994 0.48179 0.48732 0.49341 0.50763 0.51892 0.53648 0.54136 0.54629 0.54767 0.96506 1.01528 RFO step: Lambda=-3.44248438D-07. 1 2 3 0.00149519 0.00000136 0.00000000 0.00000087 0.00000030 0.00000030 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69682 2.69682 2.68052 2.72468 2.72446 2.68059 2.74602 2.75245 2.74602 2.75251 2.63933 1.88147 2.63933 1.88148 2.35736 2.35737 2.96311 2.96309 2.95112 2.95093 2.08086 2.08365 2.08087 2.08367 2.88815 2.08234 2.09287 2.88816 2.08231 2.09288 2.04330 2.04313 1.91978 1.91977 1.85005 1.86775 1.91869 1.91873 1.86765 2.03305 1.85505 1.87024 1.93480 1.85049 1.90052 2.04241 1.85526 1.85055 1.90061 1.87006 1.93472 2.04235 1.98269 1.82824 1.95528 1.85410 1.93249 1.90377 1.98244 1.82845 1.95534 1.85429 1.93229 1.90381 1.98011 1.83463 1.96670 1.90062 1.89618 1.88152 1.98019 1.83470 1.96657 1.90080 1.89598 1.88156 2.15228 1.90879 2.22205 2.15227 1.90882 2.22206 1.34377 -2.92361 -0.86223 1.15000 -3.05845 -1.01397 1.34207 -2.92509 -0.86350 1.14995 -3.05819 -1.01370 -0.01544 3.11480 -0.01720 3.11608 -1.39281 2.91455 0.79146 0.60880 -1.36702 2.79307 2.73626 0.76044 -1.36265 -1.36892 0.60709 2.79106 2.91273 -1.39444 0.78953 0.75864 2.73466 -1.36456 0.20018 -1.80028 2.41813 2.23503 0.23456 -1.83021 -1.95137 2.33135 0.26658 2.23776 0.23705 -1.82777 0.20265 -1.79806 2.42031 -1.94854 2.33394 0.26912 2.97790 -0.17563 0.94149 -2.21203 -1.10343 2.02623 2.97468 -0.17564 0.93803 -2.21229 -1.10691 2.02595 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00006 0.00006 -0.00009 -0.00002 0.00001 0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00001 0.00004 0.00003 -0.00002 0.00004 -0.00009 -0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00010 -0.00006 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00007 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00006 -0.00004 0.00005 -0.00005 0.00006 0.00006 0.00006 -0.00011 -0.00018 0.00009 0.00012 0.00007 0.00012 0.00006 0.00004 0.00003 0.00004 0.00003 0.00008 0.00008 -0.00015 -0.00011 0.00009 0.00014 0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00001 -0.00006 -0.00010 0.00000 -0.00006 0.00026 0.00010 -0.00012 -0.00012 -0.00008 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00003 0.00020 -0.00003 -0.00002 -0.00009 -0.00003 -0.00004 0.00002 -0.00003 0.00015 -0.00002 -0.00008 0.00016 -0.00031 0.00000 -0.00022 -0.00001 0.00036 0.00012 -0.00024 -0.00003 -0.00019 0.00004 0.00030 -0.00001 -0.00004 -0.00008 -0.00001 0.00001 0.00013 -0.00011 0.00001 -0.00006 -0.00002 0.00004 0.00015 -0.00016 0.00006 0.00011 -0.00017 0.00005 0.00009 -0.00101 -0.00138 -0.00113 -0.00001 -0.00005 0.00004 -0.00039 -0.00070 -0.00051 0.00014 0.00006 0.00022 -0.00066 0.00019 0.00057 -0.00106 -0.00015 -0.00019 -0.00004 -0.00023 -0.00027 -0.00012 -0.00017 -0.00021 -0.00006 0.00051 0.00053 0.00057 0.00059 0.00062 0.00066 0.00052 0.00054 0.00059 0.00005 0.00047 0.00017 -0.00006 0.00036 0.00006 -0.00018 0.00024 -0.00005 -0.00042 -0.00008 -0.00034 -0.00034 0.00000 -0.00026 -0.00047 -0.00012 -0.00039 -0.00144 -0.00055 -0.00139 -0.00049 -0.00154 -0.00065 -0.00025 -0.00196 -0.00019 -0.00190 -0.00038 -0.00209 -0.00010 -0.00005 -0.00003 0.00017 0.00029 -0.00007 -0.00020 -0.00013 -0.00009 -0.00009 -0.00007 -0.00001 -0.00009 -0.00001 -0.00005 -0.00004 -0.00009 0.00004 -0.00011 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00010 0.00001 0.00003 0.00008 0.00002 -0.00002 -0.00041 0.00020 0.00010 0.00009 0.00018 -0.00022 -0.00001 -0.00001 0.00018 -0.00010 0.00015 -0.00001 0.00021 -0.00018 0.00011 -0.00026 -0.00003 -0.00047 -0.00017 0.00017 0.00030 0.00016 -0.00031 0.00027 0.00017 0.00035 -0.00014 -0.00031 0.00023 -0.00025 0.00029 -0.00007 0.00005 -0.00033 -0.00004 0.00003 0.00008 0.00004 -0.00007 -0.00003 0.00013 -0.00006 0.00009 -0.00011 0.00001 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-0.00008 -0.00045 -0.00020 0.00032 0.00028 0.00008 -0.00015 -0.00004 0.00017 0.00014 -0.00015 0.00004 0.00035 -0.00049 0.00026 -0.00026 0.00009 -0.00003 -0.00005 0.00000 0.00000 0.00003 -0.00007 0.00009 0.00002 -0.00004 0.00003 -0.00013 0.00005 0.00006 -0.00005 -0.00002 0.00008 -0.00010 -0.00002 0.00010 -0.00100 -0.00094 -0.00082 -0.00048 -0.00046 -0.00035 0.00038 -0.00005 -0.00025 -0.00024 -0.00041 -0.00035 -0.00066 0.00063 0.00087 -0.00112 -0.00029 -0.00041 -0.00009 -0.00027 -0.00040 -0.00008 -0.00005 -0.00018 0.00014 0.00027 0.00012 0.00083 0.00005 -0.00011 0.00060 -0.00009 -0.00024 0.00047 -0.00065 -0.00061 -0.00066 -0.00039 -0.00035 -0.00040 -0.00084 -0.00080 -0.00085 -0.00053 0.00004 0.00018 -0.00048 0.00009 0.00023 -0.00123 -0.00066 -0.00052 -0.00079 0.00057 -0.00078 0.00058 -0.00087 0.00049 0.00160 -0.00049 0.00172 -0.00037 0.00169 -0.00040 2.69678 2.69683 2.68055 2.72475 2.72457 2.68061 2.74594 2.75239 2.74605 2.75248 2.63930 1.88149 2.63929 1.88150 2.35740 2.35740 2.96287 2.96302 2.95109 2.95104 2.08087 2.08368 2.08086 2.08369 2.88814 2.08235 2.09285 2.88814 2.08233 2.09280 2.04314 2.04342 1.91975 1.91974 1.85015 1.86753 1.91869 1.91876 1.86784 2.03297 1.85517 1.87043 1.93498 1.85029 1.90055 2.04213 1.85519 1.85010 1.90041 1.87038 1.93501 2.04243 1.98254 1.82820 1.95545 1.85424 1.93235 1.90382 1.98279 1.82796 1.95560 1.85403 1.93238 1.90378 1.98006 1.83462 1.96670 1.90066 1.89612 1.88162 1.98020 1.83466 1.96660 1.90067 1.89602 1.88162 2.15222 1.90877 2.22214 2.15218 1.90880 2.22215 1.34277 -2.92455 -0.86305 1.14953 -3.05891 -1.01432 1.34245 -2.92514 -0.86374 1.14971 -3.05860 -1.01404 -0.01610 3.11543 -0.01634 3.11496 -1.39309 2.91414 0.79136 0.60853 -1.36742 2.79299 2.73621 0.76026 -1.36251 -1.36865 0.60721 2.79189 2.91278 -1.39455 0.79013 0.75856 2.73442 -1.36409 0.19953 -1.80089 2.41747 2.23464 0.23421 -1.83061 -1.95221 2.33055 0.26573 2.23723 0.23709 -1.82759 0.20217 -1.79797 2.42054 -1.94977 2.33328 0.26860 2.97711 -0.17506 0.94071 -2.21145 -1.10430 2.02672 2.97628 -0.17613 0.93975 -2.21265 -1.10522 2.02555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000030 0.004705 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.642064e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 13 13 14 14 15 15 16 18 17 19 20 30 21 31 20 21 14 15 16 17 22 23 24 25 20 26 27 21 28 29 1.4271 1.4271 1.4185 1.4418 1.4417 1.4185 1.4531 1.4565 1.4531 1.4566 1.3967 0.9956 1.3967 0.9956 1.2475 1.2475 1.568 1.568 1.5617 1.5616 1.1011 1.1026 1.1012 1.1026 1.5283 1.1019 1.1075 1.5283 1.1019 1.1075 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 17 20 21 1 1 1 2 2 14 3 3 3 4 4 13 5 5 5 6 6 13 7 7 7 14 14 22 8 8 8 15 15 24 7 7 7 20 20 26 8 8 8 21 21 28 9 9 11 10 10 12 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 19 30 31 2 14 15 14 15 15 4 13 16 13 16 16 6 13 17 13 17 17 14 22 23 22 23 23 15 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 11 18 18 12 19 19 117.0722 117.0625 109.9951 109.9947 106.0001 107.0142 109.9326 109.9353 107.0083 116.4854 106.2866 107.1567 110.856 106.0254 108.8921 117.0218 106.2987 106.0289 108.8967 107.1466 110.8515 117.0179 113.5995 104.7503 112.0292 106.2322 110.7237 109.0782 113.5854 104.7625 112.0327 106.2427 110.712 109.0805 113.452 105.1163 112.6835 108.8977 108.6433 107.8033 113.4563 105.1204 112.6762 108.9078 108.6315 107.8052 123.3163 109.3657 127.3144 123.316 109.3674 127.3146 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 16 16 16 19 19 19 17 17 17 30 30 31 31 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 13 13 13 5 5 5 6 6 6 13 13 13 7 7 26 26 27 27 8 8 28 28 29 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 16 16 16 18 18 18 17 17 17 19 19 19 20 20 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 14 22 23 20 26 27 15 24 25 21 28 29 11 18 12 19 3 4 16 3 4 16 3 4 16 5 6 17 5 6 17 5 6 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 11 9 11 9 11 10 12 10 12 10 76.9926 -167.5106 -49.4019 65.8902 -175.236 -58.0962 76.895 -167.5952 -49.4746 65.8876 -175.2214 -58.0804 -0.8844 178.4648 -0.9856 178.5385 -79.8021 166.9917 45.3473 34.8819 -78.3243 160.0313 156.7764 43.5702 -78.0742 -78.4332 34.7839 159.9161 166.8873 -79.8956 45.2366 43.467 156.6842 -78.1837 11.4696 -103.1487 138.5487 128.0576 13.4393 -104.8633 -111.8052 133.5765 15.2739 128.214 13.5819 -104.7233 11.611 -103.0211 138.6737 -111.6431 133.7248 15.4195 170.621 -10.0629 53.9436 -126.7402 -63.2218 116.0944 170.4368 -10.0631 53.7453 -126.7547 -63.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 0 318.08311919999994 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.093582 0.000000 2.958453 2.566870 0.000000 3.535639 2.952281 2.099439 0.000000 2.952318 3.535657 4.195162 3.031615 0.000000 2.566721 2.958409 4.766151 4.195115 2.099425 0.000000 3.617791 4.466241 2.431102 3.300116 4.481695 5.605861 0.000000 4.466277 3.617821 5.606014 4.481694 3.300129 2.431299 7.022834 0.000000 5.030487 6.687112 5.377124 6.581828 6.611687 7.219980 3.509042 9.299430 0.000000 6.686584 5.029935 7.219734 6.611562 6.581787 5.376996 9.299043 3.509186 11.646874 0.000000 3.891189 5.731606 4.793296 5.336367 4.678905 5.556940 2.936081 7.652479 2.243454 10.424997 0.000000 5.731621 3.891232 5.557238 4.679020 5.336366 4.793337 7.652569 2.935949 10.425460 2.243451 9.184797 0.000000 1.354414 1.354417 2.384682 2.373624 2.373668 2.384635 3.624638 3.624707 5.889209 5.888849 4.618023 4.618086 0.000000 2.386888 2.396349 1.351298 1.356806 2.876079 3.764678 2.410207 4.732282 5.396777 6.932707 4.257722 5.274888 1.567567 0.000000 2.396319 2.386880 3.764738 2.876053 1.356804 1.351298 4.732223 2.410273 6.932960 5.396646 5.274742 4.257743 1.567577 2.658598 0.000000 2.894776 3.758812 2.360330 2.386708 3.070957 4.400326 1.433443 5.766634 4.338243 8.335044 2.997474 6.708478 2.650090 1.543604 3.456038 0.000000 3.758791 2.894772 4.400450 3.070963 2.386672 2.360389 5.766610 1.433433 8.335286 4.338337 6.708360 2.997491 2.650110 3.456076 1.543607 4.507314 0.000000 3.500745 4.708743 3.042156 4.389833 5.125577 5.840734 1.430130 7.569095 2.355830 9.723335 2.471781 8.310467 3.992682 3.223391 5.243523 2.438022 6.466066 0.000000 4.708597 3.500674 5.840850 5.125560 4.389744 3.042122 7.568993 1.430128 9.723695 2.355831 8.310232 2.471800 3.992624 5.243511 3.223325 6.466001 2.438016 7.958445 0.000000 3.934855 5.602230 4.338829 5.316240 5.270472 6.024901 2.429976 8.037452 1.371126 10.519767 1.206703 9.229551 4.674510 4.151425 5.645230 3.020973 7.031236 1.517368 8.549240 0.000000 5.602016 3.934647 6.024960 5.270461 5.316201 4.338793 8.037328 2.429965 10.520054 1.371128 9.229334 1.206704 4.674387 5.645190 4.151367 7.031179 3.021014 8.549214 1.517378 9.344303 0.000000 3.894666 4.551943 3.053457 2.443536 3.274149 4.982723 1.988314 6.082757 4.975961 8.774290 3.534493 6.996915 3.438406 2.212381 3.921318 1.114388 4.747593 3.252155 6.943731 3.696083 7.426083 0.000000 2.598298 4.000757 3.192162 3.180643 2.725190 3.969436 2.116746 5.700508 4.011766 8.510824 2.250826 7.089173 2.737540 2.241938 3.303507 1.108533 4.599361 2.603877 6.453743 2.641444 7.239494 1.798731 0.000000 4.551930 3.894661 4.982813 3.274150 2.443488 3.053541 6.082731 1.988301 8.774400 4.976279 6.996784 3.534513 3.438421 3.921342 2.212393 4.747581 1.114395 6.943769 3.252190 7.426083 3.696221 4.733798 4.847722 0.000000 4.000739 2.598292 3.969582 2.725180 3.180604 3.192202 5.700483 2.116716 8.511090 4.011806 7.089093 2.250904 2.737545 3.303545 2.241930 4.599369 1.108531 6.453845 2.603923 7.239582 2.641498 4.847735 4.928225 1.798716 0.000000 4.487745 5.463199 3.505374 5.041858 6.158570 6.887063 1.982124 8.511038 2.464948 10.467139 3.310965 8.994233 4.907183 3.996155 6.236064 3.300556 7.369179 1.115002 8.837301 2.192432 9.313433 3.949918 3.640981 7.845709 7.242329 0.000000 2.789680 3.957000 2.718050 4.321438 4.975205 5.302826 2.116857 7.048161 2.905115 8.978348 2.989531 7.726153 3.444904 3.027517 4.828558 2.735665 6.060314 1.106429 7.272114 2.166440 7.878186 3.752124 2.834288 6.693592 6.015826 1.811204 0.000000 5.463092 4.487709 6.887189 6.158550 5.041778 3.505390 8.510948 1.982120 10.467547 2.465069 8.993997 3.310901 4.907156 6.236063 3.996115 7.369120 3.300539 8.837310 1.114995 9.313476 2.192429 7.845671 7.242236 3.949931 3.641002 9.755542 8.132711 0.000000 3.956789 2.789642 5.302962 4.975194 4.321289 2.717875 7.048024 2.116891 8.978726 2.904865 7.725847 2.989713 3.444817 4.828534 3.027395 6.060209 2.735661 7.272081 1.106439 7.878179 2.166446 6.693513 6.015657 3.752140 2.834390 8.132676 6.492358 1.811205 0.000000 5.589201 7.393052 6.244061 7.300944 6.993385 7.594783 4.311102 9.778760 0.997236 12.269159 2.383166 11.116100 6.519806 6.127703 7.421388 4.981410 8.875319 3.260940 10.256757 1.986127 11.148751 5.549473 4.486709 9.271286 9.151124 3.446928 3.776487 10.934034 9.525960 0.000000 7.392504 5.588616 7.594511 6.993276 7.300924 6.243932 9.778367 4.311223 12.269115 0.997217 11.115645 2.383179 6.519432 7.421131 6.127579 8.875088 4.981520 10.256384 3.260934 11.148449 1.986131 9.271204 9.150869 5.549826 4.486762 10.933604 9.525567 3.447004 3.776270 12.937772 0.000000 0.6985134 0.1420625 0.1349844 -24.30791 -18.82542 -18.82541 -18.79555 -18.79555 -18.78945 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1.33770 1.19448 0.46677 0.43111 0.36099 1.13234 0.85940 0.94687 0.88502 1.11927 1.09581 1.22266 0.29799 0.25355 0.41623 1.13234 0.85940 0.94687 0.88501 1.11572 1.09817 1.22384 0.29459 0.25657 0.41661 1.13232 0.85942 0.95284 0.87159 1.09193 1.22110 1.15073 0.30521 0.45900 0.36553 1.13232 0.85942 0.95283 0.87159 1.09064 1.22202 1.15112 0.30347 0.46051 0.36575 1.13246 0.85922 0.97530 0.83210 1.21636 1.06760 1.12674 0.40687 0.32572 0.26568 1.13246 0.85922 0.97530 0.83210 1.21790 1.06635 1.12644 0.40678 0.32736 0.26412 1.17455 0.81376 0.79551 0.41104 0.83094 0.79799 0.81060 0.07415 0.08995 0.04831 1.17456 0.81383 0.80110 0.32982 0.90386 0.74402 0.78702 0.04181 0.03423 0.05281 1.17456 0.81383 0.80111 0.32982 0.90106 0.74704 0.78679 0.04169 0.03435 0.05280 1.17431 0.81416 0.74289 0.66856 0.74822 0.93898 0.94450 0.05093 0.18347 0.17307 1.17431 0.81416 0.74289 0.66854 0.74743 0.94126 0.94301 0.05048 0.18545 0.17157 1.17432 0.81414 0.74856 0.62242 0.93564 0.80043 0.89238 0.17898 0.07205 0.12450 1.17432 0.81414 0.74856 0.62242 0.93379 0.80138 0.89327 0.17793 0.07295 0.12469 1.17462 0.81402 0.81827 0.18629 0.78830 0.75915 0.91527 0.09103 0.12697 0.11213 1.17462 0.81402 0.81827 0.18629 0.78878 0.75775 0.91619 0.09024 0.12819 0.11171 0.50366 0.22781 0.50158 0.21317 0.50366 0.22780 0.50159 0.21318 0.50246 0.22641 0.50843 0.24655 0.50247 0.22640 0.50842 0.24654 0.46848 0.15013 0.46849 0.15012 0.0079 -1.6443 0.0079 1.6444 -92.0461 -118.1854 -127.9061 0.0826 -13.0110 -0.1217 20.6664 -5.4729 -15.1936 0.0826 -13.0110 -0.1217 3.4267 -118.8757 -1.3859 0.7032 -91.4346 -0.1156 0.9703 -69.4543 -0.6355 18.3671 -6099.4215 -708.8677 -1051.4288 -9.6966 -455.3094 -16.2952 -0.1601 258.7727 -0.5996 -1428.9346 -1201.7967 -304.2007 -3.0824 99.4102 -3.6754 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 0 318.08311919999994 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279460 0.000000 2.970449 2.601805 0.000000 3.626232 2.997200 2.288684 0.000000 2.998295 3.625884 4.242131 2.977639 0.000000 2.600850 2.971203 4.809325 4.242832 2.288799 0.000000 3.486728 4.616974 2.661697 3.561907 4.368465 5.571096 0.000000 4.614450 3.483416 5.571030 4.369596 3.562735 2.661511 7.087943 0.000000 3.996426 6.055062 5.271767 6.552118 5.957841 6.159422 3.688730 8.527954 0.000000 6.050320 3.992072 6.157404 5.956649 6.551813 5.272411 8.526565 3.688566 9.867445 0.000000 3.630530 5.721218 4.916078 5.379749 4.333429 5.240450 2.891866 7.514761 2.328263 9.606782 0.000000 5.716443 3.624395 5.237957 4.331337 5.378251 4.915528 7.512175 2.891989 9.605617 2.328264 8.887279 0.000000 1.427094 1.427096 2.404766 2.405372 2.405327 2.404632 3.641668 3.640006 5.209321 5.206479 4.475286 4.471429 0.000000 2.409313 2.453809 1.418468 1.441841 2.858522 3.809550 2.523365 4.722981 5.170581 6.157943 4.255360 5.012372 1.568009 0.000000 2.453761 2.409216 3.809950 2.859338 1.441721 1.418505 4.723310 2.523076 6.160043 5.170244 5.015226 4.253841 1.568000 2.666503 0.000000 2.897010 3.857956 2.455225 2.444548 2.989511 4.455441 1.453131 5.816153 4.403805 7.661196 3.063053 6.472755 2.668796 1.561663 3.458241 0.000000 3.857458 2.895843 4.457051 2.991475 2.444440 2.455105 5.816912 1.453131 7.663333 4.404495 6.475540 3.063024 2.668649 3.459162 1.561563 4.491199 0.000000 3.161437 4.693492 3.147727 4.545273 4.897123 5.582699 1.456531 7.449075 2.387925 8.656700 2.490674 8.018548 3.843704 3.226261 5.058936 2.481853 6.350325 0.000000 4.687995 3.155792 5.580051 4.895997 4.544681 3.147121 7.446908 1.456565 8.655950 2.387952 8.019135 2.490685 3.839758 5.056185 3.224864 6.347329 2.481754 7.626000 0.000000 3.350323 5.379580 4.384026 5.375505 4.848548 5.465682 2.495836 7.699721 1.396674 9.324114 1.247462 8.768862 4.334116 4.074233 5.225694 3.096721 6.686940 1.528345 7.993999 0.000000 5.373468 3.343311 5.462062 4.846172 5.374073 4.383340 7.696541 2.495929 9.322331 1.396672 8.768458 1.247467 4.329431 5.222027 4.072479 6.683306 3.096642 7.992863 1.528349 8.619804 0.000000 3.911054 4.567108 3.024977 2.373089 3.270924 5.106996 2.034430 6.133370 5.313386 8.130525 3.744071 6.664102 3.430875 2.147715 3.954867 1.101145 4.716197 3.354901 6.815035 3.953916 7.052071 0.000000 2.646766 4.082922 3.302390 3.081602 2.427582 3.923400 2.128214 5.643988 4.072297 7.866495 2.372334 6.788847 2.708047 2.207533 3.157382 1.102618 4.406154 2.720348 6.281603 2.753876 6.861833 1.794991 0.000000 4.567620 3.910513 5.110047 3.275053 2.373593 3.023993 6.135191 2.034596 8.132965 5.314301 6.667282 3.745194 3.431675 3.957359 2.147774 4.717671 1.101151 6.818636 3.355111 7.056032 3.954654 4.733658 4.553181 0.000000 4.082698 2.646046 3.925461 2.428421 3.080299 3.302793 5.644461 2.128265 7.868668 4.073827 6.791177 2.372243 2.708001 3.158115 2.207302 4.405882 1.102628 6.284509 2.720722 6.865189 2.754126 4.551397 4.592007 1.795029 0.000000 4.176737 5.550855 3.742519 5.349071 5.970872 6.659005 2.042749 8.471042 2.592460 9.441635 3.207150 8.839422 4.839467 4.102081 6.122525 3.366666 7.363843 1.101926 8.581778 2.154295 8.850192 4.074598 3.728630 7.842990 7.215194 0.000000 2.517161 3.898564 2.685542 4.390856 4.823769 5.095217 2.142942 6.906779 2.663255 7.784479 3.156508 7.365557 3.292725 2.977622 4.668316 2.792436 5.935415 1.107501 6.902157 2.155131 7.238354 3.799233 3.052055 6.560263 5.839750 1.785235 0.000000 5.545010 4.170986 6.656072 5.970096 5.349210 3.741865 8.468901 2.042821 9.440648 2.591167 8.840194 3.207333 4.835559 6.119850 4.100943 7.360993 3.366630 8.581630 1.101912 8.851327 2.154418 7.839638 7.212462 4.074898 3.728925 9.548812 7.838117 0.000000 3.891547 2.511532 5.091281 4.821391 4.389105 2.684593 6.903372 2.142886 7.782677 2.664727 7.364817 3.156291 3.287712 4.664195 2.975501 5.930870 2.792078 6.901042 1.107503 7.238338 2.154982 6.555217 5.835003 3.798850 3.052505 7.837385 6.102064 1.785248 0.000000 4.482867 6.666091 6.103528 7.191195 6.210486 6.352819 4.448042 8.855404 0.995633 10.405912 2.424704 10.182574 5.751429 5.845732 6.509910 5.010080 8.054762 3.269043 9.046045 1.973060 9.841396 5.882250 4.490425 8.462776 8.378277 3.527662 3.567169 9.762066 8.175478 0.000000 6.661904 4.479048 6.351318 6.209349 7.190881 6.104359 8.854359 4.447896 10.406218 0.995637 10.183929 2.424707 5.749021 6.508196 5.845598 8.053078 5.010913 9.047079 3.269079 9.843373 1.973058 8.460878 8.376567 5.883421 4.492098 9.763298 8.177593 3.526478 3.568547 11.008562 0.000000 0.5736514 0.1609951 0.1544767 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9035 LenP2D= 28787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.59D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1397.42466682736 -1397.31688350021 0.107783327147 -1397.71780267733 -0.400919177116 -1397.66812786535 0.049674811981 -1397.78181688651 -0.113689021158 -1397.81159650913 -0.029779622627 -1397.81210052724 -0.000504018104 -1397.81216944456 -0.000068917319 -1397.81217621640 -0.000006771838 -1397.81217609018 0.000000126218 -1397.81217649024 -0.000000400062 -1397.81217668117 -0.000000190934 -1397.81217672297 -0.000000041798 -1397.81217672486 -0.000000001887 -1397.81217672493 -0.000000000075 -1397.81217672494 -0.000000000006 -1397.81217672 16 1.393892480771e+03 -7.270063740388e+03 2.494566392378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11691133e-03 -6.46926556e-01 3.11879624e-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 9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043121904 -0.024442206 0.042551731 0.043355524 -0.024374088 -0.042318054 -0.015257913 -0.049172871 -0.035928206 0.040940436 0.055676675 -0.013038021 -0.041521038 0.055365905 0.012519351 0.015786924 -0.048674924 0.036389428 -0.009665251 0.012412344 -0.004338217 0.009515134 0.012549881 0.004229252 -0.023355837 -0.016558826 -0.005475808 0.023513902 -0.016278083 0.005643675 0.030485890 0.041888931 0.047822020 -0.030904616 0.041136078 -0.048203449 -0.000186169 0.036153555 -0.000168442 -0.008748153 0.000181943 0.039180043 0.008758710 -0.000111540 -0.039191716 -0.006262839 0.016008944 0.010919565 0.006089004 0.015969999 -0.011082018 -0.009069327 -0.005320659 -0.015216370 0.009131061 -0.005082389 0.015261218 -0.022386025 -0.035206821 -0.035874186 0.022739289 -0.034641328 0.036196166 0.012672448 -0.006463564 0.001770453 0.004102813 -0.000258790 -0.003737260 -0.012605022 -0.006614843 -0.001708542 -0.004105628 -0.000270970 0.003740093 0.002875325 -0.005490744 0.012484484 0.000231774 -0.002685948 0.001576069 -0.002813703 -0.005641563 -0.012428233 -0.000185915 -0.002704327 -0.001550137 0.004227783 0.001341569 -0.000759660 -0.004236677 0.001308656 0.000734769 0.055676675 0.023533005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1397.86538217564 -1397.86563492951 -0.000252753874 -1397.86563420026 0.000000729253 -1397.86563714458 -0.000002944321 -1397.86573713876 -0.000099994180 -1397.86573596365 0.000001175105 -1397.86573764298 -0.000001679332 -1397.86573766655 -0.000000023565 -1397.86573768844 -0.000000021892 -1397.86573768883 -0.000000000382 -1397.86573768889 -0.000000000065 -1397.86573768883 0.000000000062 -1397.86573769 12 1.392109794748e+03 -7.276574351627e+03 2.498916427848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.334015 -24.334003 -24.318229 -24.318164 -24.317107 -24.317101 -18.832170 -18.832140 -18.804721 -18.804714 -18.791432 -18.791394 -10.131545 -10.116905 -10.116883 -10.060161 -10.060127 -9.987246 -9.987236 -9.984734 -9.984689 -1.199486 -1.173534 -1.168544 -1.139081 -1.123934 -1.121609 -1.040340 -1.040303 -0.978058 -0.978045 -0.959351 -0.959317 -0.782292 -0.744343 -0.720010 -0.697203 -0.665592 -0.631900 -0.594334 -0.574511 -0.567450 -0.551391 -0.550092 -0.532939 -0.513642 -0.509318 -0.499847 -0.490896 -0.470497 -0.469195 -0.468022 -0.467816 -0.448710 -0.448284 -0.431538 -0.431208 -0.425745 -0.413611 -0.411006 -0.403892 -0.398338 -0.386025 -0.385500 -0.383304 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.33402 -24.33400 -24.31823 -24.31816 -24.31711 -24.31710 -18.83217 -18.83214 -18.80472 -18.80471 -18.79143 -18.79139 -10.13155 -10.11690 -10.11688 -10.06016 -10.06013 -9.98725 -9.98724 -9.98473 -9.98469 -1.19949 -1.17353 -1.16854 -1.13908 -1.12393 -1.12161 -1.04034 -1.04030 -0.97806 -0.97805 -0.95935 -0.95932 -0.78229 -0.74434 -0.72001 -0.69720 -0.66559 -0.63190 -0.59433 -0.57451 -0.56745 -0.55139 -0.55009 -0.53294 -0.51364 -0.50932 -0.49985 -0.49090 -0.47050 -0.46919 -0.46802 -0.46782 -0.44871 -0.44828 -0.43154 -0.43121 -0.42575 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13102 0.86124 1.02870 0.92409 1.28407 1.28118 1.34186 0.42757 0.43026 0.44639 1.13102 0.86124 1.02868 0.92414 1.28090 1.28257 1.34368 0.42585 0.43094 0.44741 1.13103 0.86123 1.03006 0.92226 1.41739 1.29484 1.19428 0.48650 0.43168 0.38418 1.13102 0.86125 1.02792 0.92202 1.31034 1.23316 1.36358 0.43893 0.40774 0.48636 1.13102 0.86125 1.02791 0.92204 1.30693 1.23485 1.36536 0.43729 0.40830 0.48730 1.13103 0.86123 1.03006 0.92227 1.41648 1.29885 1.19117 0.48628 0.43362 0.38248 1.13240 0.85936 0.95027 0.89455 1.10736 1.05782 1.24643 0.31360 0.23613 0.42781 1.13240 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0.90686 0.15690 0.07134 0.11483 1.17471 0.81403 0.81742 0.21741 0.72715 0.78416 0.90747 0.15609 0.07234 0.11457 0.50800 0.21983 0.50353 0.21821 0.50800 0.21990 0.50351 0.21815 0.50680 0.21622 0.50529 0.23633 0.50680 0.21619 0.50531 0.23633 0.47015 0.14272 0.47015 0.14275 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 F F F F F F O O O O O O C C C C C C C C C H H H H H H H H H H -0.156374 -0.156433 -0.153446 -0.182324 -0.182255 -0.153478 -0.225752 -0.225677 -0.408497 -0.408534 -0.230176 -0.230209 0.211538 0.322043 0.321965 -0.392438 -0.392527 -0.366206 -0.366269 0.214536 0.214663 0.272174 0.278264 0.272105 0.278344 0.276982 0.258377 0.277013 0.258364 0.387129 0.387101 0.00000 3.60006091e-03 -9.72930266e-01 5.47905471e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0092 -2.4729 0.0139 2.4730 -106.6399 -119.5377 -124.0524 0.0587 -7.9023 -0.0742 10.1034 -2.7944 -7.3090 0.0587 -7.9023 -0.0742 4.1985 -119.8567 -1.0569 0.5506 -127.8267 -0.3510 0.8845 -84.4392 -0.5828 35.7961 -5832.1727 -953.5614 -1110.1109 -7.6940 -61.1546 -13.5453 -0.0347 114.7186 -1.6090 -1297.8137 -1068.9427 -335.1262 -1.3526 68.5325 -2.9107 0 -1397.8657377 7.282E-9 4.833E-5 7.5116327,-2.0775393,-5.4340934,0.0436633,-5.8751452,-0.0551326 C01 [X(C9H10F6O6)] 0.0036001 -0.9729303 0.0054791 @ -0.000007430 0.000039950 -0.000023462 -0.000010720 -0.000005221 -0.000014486 0.000000031 -0.000010561 -0.000019980 0.000033870 0.000004686 0.000024265 -0.000054185 0.000030704 -0.000012616 -0.000017164 0.000023404 0.000039225 0.000001884 0.000007427 -0.000009630 0.000018986 0.000014882 -0.000018497 -0.000020582 0.000026686 -0.000026245 -0.000075599 -0.000005439 -0.000004091 -0.000035939 0.000047951 0.000048247 -0.000082114 -0.000004806 -0.000082400 -0.000023746 0.000101299 0.000003686 -0.000012869 -0.000107000 -0.000020659 0.000029042 -0.000124794 0.000013440 -0.000032106 -0.000006879 0.000069596 0.000005639 -0.000009278 -0.000072769 -0.000002181 -0.000019698 -0.000034176 -0.000108873 -0.000077565 0.000000360 0.000117192 -0.000070071 -0.000030250 0.000233287 0.000068274 0.000143163 -0.000015693 -0.000000942 -0.000009068 0.000026089 0.000001527 0.000017227 0.000022875 -0.000014856 0.000029217 -0.000014764 0.000019248 -0.000018541 -0.000014616 0.000003794 -0.000004583 -0.000005493 0.000017882 0.000021623 0.000030392 0.000015553 -0.000020735 0.000022024 0.000027464 0.000010960 -0.000003041 0.000003699 0.000017773 -0.000004195 0.000002681 -0.000016596 318.08311919999994 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287026 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H10F6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.08311919999994 0 1 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8685.inp" -scrdir="/scratch/" chk=000287026-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 000287026 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 19 19 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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| 0.000244 0.000060 0.056875 0.020599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.481297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.6823770715 230 544 230 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 318.08311919999994 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279460 0.000000 2.970449 2.601805 0.000000 3.626232 2.997201 2.288685 0.000000 2.998295 3.625884 4.242131 2.977639 0.000000 2.600850 2.971203 4.809324 4.242832 2.288799 0.000000 3.486728 4.616974 2.661697 3.561907 4.368465 5.571096 0.000000 4.614450 3.483416 5.571030 4.369595 3.562736 2.661511 7.087942 0.000000 3.996426 6.055063 5.271768 6.552119 5.957841 6.159422 3.688730 8.527954 0.000000 6.050321 3.992072 6.157404 5.956649 6.551813 5.272410 8.526564 3.688566 9.867445 0.000000 3.630530 5.721218 4.916078 5.379749 4.333429 5.240450 2.891867 7.514761 2.328263 9.606782 0.000000 5.716444 3.624395 5.237958 4.331337 5.378251 4.915528 7.512175 2.891989 9.605618 2.328264 8.887279 0.000000 1.427094 1.427097 2.404767 2.405372 2.405327 2.404632 3.641668 3.640005 5.209322 5.206479 4.475286 4.471429 0.000000 2.409313 2.453810 1.418468 1.441841 2.858521 3.809549 2.523365 4.722981 5.170581 6.157943 4.255360 5.012373 1.568009 0.000000 2.453761 2.409216 3.809950 2.859338 1.441721 1.418504 4.723309 2.523077 6.160043 5.170244 5.015225 4.253842 1.568000 2.666503 0.000000 2.897010 3.857957 2.455225 2.444548 2.989511 4.455441 1.453131 5.816153 4.403805 7.661196 3.063053 6.472756 2.668797 1.561663 3.458241 0.000000 3.857458 2.895843 4.457051 2.991475 2.444441 2.455105 5.816911 1.453131 7.663334 4.404495 6.475540 3.063024 2.668649 3.459162 1.561563 4.491199 0.000000 3.161437 4.693492 3.147727 4.545273 4.897123 5.582699 1.456531 7.449074 2.387926 8.656700 2.490674 8.018548 3.843704 3.226261 5.058935 2.481853 6.350325 0.000000 4.687995 3.155792 5.580051 4.895997 4.544681 3.147120 7.446907 1.456565 8.655950 2.387952 8.019134 2.490686 3.839757 5.056186 3.224864 6.347329 2.481754 7.626000 0.000000 3.350323 5.379580 4.384026 5.375505 4.848548 5.465682 2.495836 7.699721 1.396674 9.324114 1.247462 8.768862 4.334117 4.074233 5.225693 3.096721 6.686941 1.528345 7.993999 0.000000 5.373469 3.343312 5.462062 4.846173 5.374073 4.383340 7.696541 2.495928 9.322332 1.396672 8.768458 1.247468 4.329430 5.222027 4.072479 6.683307 3.096642 7.992864 1.528349 8.619804 0.000000 3.911053 4.567108 3.024977 2.373089 3.270924 5.106995 2.034430 6.133369 5.313387 8.130524 3.744072 6.664102 3.430875 2.147715 3.954866 1.101145 4.716196 3.354901 6.815035 3.953916 7.052071 0.000000 2.646766 4.082923 3.302390 3.081602 2.427581 3.923399 2.128215 5.643988 4.072297 7.866494 2.372334 6.788847 2.708047 2.207533 3.157382 1.102618 4.406153 2.720348 6.281603 2.753877 6.861832 1.794990 0.000000 4.567620 3.910513 5.110047 3.275053 2.373593 3.023992 6.135191 2.034596 8.132965 5.314301 6.667282 3.745194 3.431674 3.957359 2.147774 4.717671 1.101150 6.818636 3.355110 7.056031 3.954653 4.733658 4.553180 0.000000 4.082699 2.646046 3.925462 2.428421 3.080300 3.302793 5.644461 2.128264 7.868669 4.073827 6.791177 2.372243 2.708001 3.158116 2.207303 4.405883 1.102629 6.284510 2.720722 6.865190 2.754125 4.551397 4.592007 1.795030 0.000000 4.176736 5.550855 3.742518 5.349071 5.970871 6.659005 2.042749 8.471041 2.592461 9.441635 3.207150 8.839422 4.839467 4.102081 6.122524 3.366666 7.363843 1.101926 8.581777 2.154295 8.850192 4.074598 3.728631 7.842990 7.215194 0.000000 2.517160 3.898564 2.685541 4.390856 4.823768 5.095216 2.142941 6.906778 2.663255 7.784479 3.156507 7.365557 3.292726 2.977622 4.668315 2.792436 5.935415 1.107501 6.902156 2.155130 7.238354 3.799232 3.052055 6.560262 5.839750 1.785235 0.000000 5.545011 4.170986 6.656072 5.970096 5.349210 3.741865 8.468901 2.042821 9.440648 2.591167 8.840194 3.207334 4.835558 6.119850 4.100944 7.360994 3.366631 8.581630 1.101912 8.851328 2.154417 7.839637 7.212462 4.074898 3.728925 9.548811 7.838116 0.000000 3.891548 2.511532 5.091281 4.821391 4.389106 2.684594 6.903372 2.142885 7.782678 2.664726 7.364818 3.156291 3.287712 4.664196 2.975501 5.930871 2.792079 6.901042 1.107502 7.238339 2.154982 6.555217 5.835003 3.798850 3.052505 7.837385 6.102064 1.785247 0.000000 4.482866 6.666091 6.103527 7.191195 6.210485 6.352818 4.448042 8.855404 0.995632 10.405912 2.424703 10.182574 5.751429 5.845731 6.509909 5.010079 8.054761 3.269043 9.046044 1.973060 9.841396 5.882250 4.490425 8.462775 8.378277 3.527662 3.567168 9.762066 8.175478 0.000000 6.661904 4.479048 6.351318 6.209349 7.190881 6.104358 8.854358 4.447895 10.406218 0.995637 10.183929 2.424707 5.749020 6.508196 5.845597 8.053078 5.010913 9.047079 3.269079 9.843373 1.973057 8.460877 8.376566 5.883420 4.492097 9.763298 8.177592 3.526477 3.568546 11.008561 0.000000 C9H10F6O6 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 0 318.08311919999994 AuxInfo=1/0/N:18,19,16,17,20,21,14,15,13,3,4,5,6,1,2,9,11,10,12,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,18)(17,19)(20,21)/CRV:5.3,6.3,17.1,19.1/rA:31FFFFFFOOOOO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s14;s8s15;s7;s8;s9s11s18;s10s12s19;s16;s16;s17;s17;s18;s18;s19;s19;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5736514 0.1609951 0.1544767 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= 10731 NPrTT= 56416 LenC2= 9035 LenP2D= 28787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.59D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1397.44634719414 -1397.16892989082 0.277417303319 -1397.72918287568 -0.560252984861 -1397.69735167201 0.031831203672 -1397.79947078457 -0.102119112560 -1397.86477298730 -0.065302202728 -1397.86555688824 -0.000783900941 -1397.86568793855 -0.000131050312 -1397.86569015686 -0.000002218314 -1397.86571984753 -0.000029690665 -1397.86572003197 -0.000000184444 -1397.86572011807 -0.000000086100 -1397.86572018700 -0.000000068924 -1397.86572019783 -0.000000010838 -1397.86572019818 -0.000000000348 -1397.86572019821 -0.000000000027 -1397.86572019820 0.000000000008 -1397.86572020 17 1.392109912653e+03 -7.276574723288e+03 2.498916713366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.27D-14 1.04D-09 XBig12= 1.55D+02 4.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.27D-14 1.04D-09 XBig12= 1.14D+02 2.24D+00. 93 vectors produced by pass 2 Test12= 1.27D-14 1.04D-09 XBig12= 3.01D-01 5.96D-02. 93 vectors produced by pass 3 Test12= 1.27D-14 1.04D-09 XBig12= 3.33D-04 2.20D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.04D-09 XBig12= 1.03D-07 2.90D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.04D-09 XBig12= 1.16D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.04D-09 XBig12= 2.70D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.957 6.843 107.640 -0.004 0.014 116.320 174.153 7.962 186.317 -0.010 0.046 232.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2239.200S 2018-04-15T21:16:28.000+02:00 -24.33401 -24.33399 -24.31823 -24.31816 -24.31712 -24.31711 -18.83217 -18.83214 -18.80471 -18.80471 -18.79143 -18.79139 -10.13154 -10.11691 -10.11688 -10.06015 -10.06012 -9.98724 -9.98724 -9.98473 -9.98468 -1.19948 -1.17354 -1.16854 -1.13908 -1.12394 -1.12161 -1.04034 -1.04030 -0.97805 -0.97804 -0.95935 -0.95931 -0.78230 -0.74434 -0.72001 -0.69720 -0.66559 -0.63190 -0.59433 -0.57451 -0.56745 -0.55139 -0.55009 -0.53294 -0.51364 -0.50932 -0.49984 -0.49089 -0.47049 -0.46919 -0.46802 -0.46781 -0.44871 -0.44828 -0.43154 -0.43121 -0.42574 -0.41361 -0.41101 -0.40389 -0.39833 -0.38602 -0.38550 -0.38330 -0.38311 -0.37215 -0.37042 -0.36794 -0.36772 -0.36572 -0.35949 -0.35812 -0.34877 -0.33475 -0.29978 -0.29938 -0.29669 -0.29619 -0.26732 -0.26655 -0.24412 -0.24251 -0.07205 -0.07197 -0.07124 -0.05489 -0.02568 0.00826 0.01185 0.01610 0.03655 0.05697 0.05822 0.07076 0.09293 0.09728 0.10206 0.11732 0.11821 0.12139 0.12320 0.12917 0.13933 0.15073 0.15583 0.16202 0.16369 0.16557 0.16829 0.17262 0.19637 0.20319 0.23554 0.23560 0.24999 0.25818 0.26461 0.27721 0.29268 0.29581 0.30098 0.30496 0.31234 0.31889 0.32282 0.33555 0.33923 0.35100 0.35732 0.36249 0.37022 0.37802 0.40286 0.40604 0.42566 0.42729 0.44383 0.46149 0.46672 0.49348 0.53338 0.56466 0.58827 0.59364 0.60556 0.61638 0.63601 0.63719 0.64401 0.66070 0.67843 0.69183 0.74084 0.74908 0.75587 0.76380 0.77667 0.77714 0.79175 0.81059 0.81300 0.84266 0.84762 0.85077 0.87081 0.87191 0.89771 0.90354 0.90927 0.93233 0.94473 0.96049 0.97660 0.98128 0.99569 1.00801 1.02995 1.03030 1.05228 1.07435 1.07728 1.08826 1.09982 1.10890 1.11925 1.13183 1.15615 1.16237 1.19053 1.21385 1.21406 1.24669 1.25321 1.30516 1.37171 1.37599 1.54342 1.54703 1.64482 1.64546 1.65879 1.66040 1.86086 1.87179 1.91105 2.02877 2.03034 2.08051 22.21778 22.33003 22.33171 22.37842 22.44826 22.52814 22.53938 22.55974 22.56405 41.42433 41.42622 41.47984 41.48179 41.49887 41.49926 52.92614 52.93059 52.95202 52.97379 52.98189 53.00745 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 F F F F F F O O O O O O C C C C C C C C C H H H H H H H H H H -0.156468 -0.156528 -0.153447 -0.182357 -0.182287 -0.153474 -0.225747 -0.225675 -0.408507 -0.408544 -0.230213 -0.230251 0.212021 0.322025 0.321930 -0.392554 -0.392631 -0.366190 -0.366247 0.214597 0.214733 0.272167 0.278279 0.272105 0.278352 0.276964 0.258373 0.276990 0.258361 0.387126 0.387098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F O O O O O O C C C C C C C C C -0.156468 -0.156528 -0.153447 -0.182357 -0.182287 -0.153474 -0.225747 -0.225675 -0.021381 -0.021447 -0.230213 -0.230251 0.212021 0.322025 0.321930 0.157892 0.157826 0.169147 0.169104 0.214597 0.214733 0.00000 1.61344821e-03 -6.57118022e-04 -9.72847249e-01 1.29957454e+02 6.84256042e+00 1.07640395e+02 -4.33287471e-03 1.41958783e-02 1.16319592e+02 -8.6105 -3.6753 0.0008 0.0008 0.0010 2.2322 18.1871 18.6619 23.2532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3328 18.6464 23.2496 37.1008 41.4255 46.3405 53.5499 55.8756 128.7533 129.9285 147.8478 176.7341 178.1298 207.6902 217.4803 252.8013 270.5258 275.8510 286.9721 296.3763 302.4320 303.3008 333.7251 372.8750 390.5477 421.2685 436.4491 449.1913 453.0925 486.9195 488.2771 508.1801 538.0069 584.5826 604.4625 605.3298 629.4314 630.1885 636.3945 677.6766 825.7469 829.8670 830.1807 869.8088 892.6273 893.1148 928.9960 990.6698 999.9897 1002.5594 1008.5298 1026.9259 1033.5465 1049.0186 1052.7870 1098.7518 1098.9911 1108.2767 1122.5934 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