Gaussian 09 GINC-KIMIK2159 CBGUSER 000008914 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16519.inp" -scrdir="/scratch/" chk=000008914.chk nprocshared=12 mem=21GB #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 000008914 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 30 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 29 1.4204 0.9724 1.5301 1.5317 1.0969 1.097 1.5307 1.0965 1.0966 1.5318 1.0975 1.0975 1.5315 1.0967 1.0967 1.5288 1.0969 1.0971 1.5238 1.0971 1.0973 1.521 1.096 1.0961 1.0948 1.0943 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 8 8 8 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 107.5525 113.4723 109.375 109.2876 108.9445 108.7919 106.7493 111.2257 109.548 109.4393 109.7596 109.5904 107.189 115.8648 108.7032 108.4239 108.6147 108.5329 106.2896 111.2624 109.5701 109.7311 109.5678 109.4103 107.2099 113.4701 109.0899 108.6469 109.4621 109.2282 106.7203 112.2163 110.1859 109.9316 109.2463 109.2571 105.7958 111.3755 109.7721 109.8275 109.465 109.0583 107.2477 109.948 108.441 108.0423 111.3016 110.7738 108.2369 110.2395 111.0299 110.9872 108.0676 108.0879 108.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 30 30 30 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 25 26 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 60.1084 -61.7894 -178.8905 -178.6971 59.7852 -57.4645 59.4396 -62.0781 -179.3278 -57.0936 -178.6114 64.139 179.0746 -58.3339 56.8108 -58.8226 63.769 178.9136 57.1946 179.7861 -65.0692 178.8125 -59.8718 57.5866 -59.7932 61.5225 178.9808 57.6684 178.9841 -63.5575 -177.6768 60.0038 -55.9786 59.6849 -62.6345 -178.6169 -55.4707 -177.7901 66.2275 178.9207 -59.1062 57.1139 57.6036 179.5768 -64.2032 -59.6659 62.3072 178.5273 176.2824 -62.3207 55.3602 -61.6047 59.7922 177.4731 54.9093 176.3062 -66.0129 -179.1824 -59.0029 61.472 58.3106 178.4901 -61.035 -56.9913 63.1882 -176.3368 179.8038 -60.4676 60.0773 58.2281 177.9568 -61.4984 -58.8247 60.9039 -178.5512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4466 LenP2D= 14870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00348 0.00352 0.00361 0.00369 0.00378 0.00452 0.00484 0.01054 0.03447 0.03454 0.03461 0.03464 0.03497 0.03546 0.03571 0.04785 0.04807 0.04809 0.04812 0.04847 0.04860 0.04865 0.05261 0.05536 0.05622 0.05870 0.08367 0.08416 0.08445 0.08447 0.08451 0.08464 0.08488 0.11985 0.12251 0.12275 0.12284 0.12290 0.12294 0.12295 0.12304 0.14027 0.15968 0.16002 0.16017 0.16281 0.21446 0.21825 0.21904 0.21909 0.21911 0.22006 0.22374 0.23432 0.28878 0.29238 0.29267 0.29390 0.29514 0.29793 0.30322 0.30544 0.33552 0.33875 0.33973 0.33987 0.34002 0.34008 0.34023 0.34027 0.34039 0.34057 0.34064 0.34079 0.34113 0.34125 0.34261 0.34272 0.34282 0.34465 0.35031 0.38169 0.52636 RFO step: Lambda=-3.10283140D-07. 1 2 3 0.00122368 0.00000183 0.00000000 0.00000198 0.00000052 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78401 1.87243 2.92016 2.92051 2.09814 2.09789 2.92040 2.09814 2.09750 2.92043 2.09813 2.09793 2.92168 2.09862 2.09758 2.92142 2.09826 2.09810 2.90848 2.09296 2.10037 2.91776 2.09635 2.09629 2.10258 2.08532 2.08926 2.09101 2.09105 1.89486 1.97765 1.90756 1.90705 1.90694 1.90676 1.85380 1.97648 1.90719 1.90779 1.90760 1.90689 1.85387 1.97767 1.90751 1.90712 1.90676 1.90675 1.85396 1.97500 1.90546 1.90620 1.91254 1.90725 1.85343 1.97816 1.90828 1.90817 1.90594 1.90562 1.85353 1.96533 1.92017 1.90661 1.89713 1.90892 1.86283 1.97195 1.90474 1.90472 1.91247 1.91230 1.85392 1.97038 1.93276 1.81715 1.92184 1.93027 1.88750 1.94725 1.93655 1.93639 1.88164 1.88170 1.87754 1.03355 -1.13048 3.12788 -3.14069 1.01165 -1.01034 1.01145 -1.11939 -3.14139 -1.01025 -3.14109 1.12010 -3.13992 -1.00913 1.01278 -1.00852 1.12227 -3.13901 1.01266 -3.13973 -1.11783 3.14159 -1.00669 1.01293 -1.01098 1.12392 -3.13964 1.01073 -3.13754 -1.11792 3.14077 1.01013 -1.01228 1.00956 -1.12108 3.13970 -1.01172 3.14082 1.11842 3.13935 -1.02470 1.01477 1.00839 3.12753 -1.11618 -1.01576 1.10337 -3.14034 -3.13973 -1.00751 1.01147 -1.00779 1.12444 -3.13977 1.01189 -3.13907 -1.12009 3.10799 -1.00517 1.07993 0.97579 -3.13737 -1.05227 -1.05193 1.11810 -3.07999 3.14089 -1.04376 1.04238 1.01301 3.11155 -1.08550 -1.01457 1.08397 -3.11308 0.00020 -0.00007 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00007 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00008 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00006 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00065 -0.00003 -0.00007 0.00004 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 0.00003 -0.00010 -0.00010 0.00016 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00010 -0.00013 -0.00013 -0.00004 -0.00006 -0.00006 -0.00017 -0.00015 -0.00007 -0.00008 -0.00008 -0.00009 0.00021 0.00006 -0.00007 -0.00007 -0.00015 0.00000 0.00012 0.00003 -0.00009 0.00005 -0.00005 -0.00006 0.00014 0.00003 -0.00012 0.00000 -0.00009 0.00003 0.00021 0.00005 -0.00003 -0.00007 -0.00011 -0.00006 0.00018 0.00002 -0.00017 0.00003 -0.00008 0.00002 0.00020 -0.00008 -0.00004 0.00002 -0.00006 -0.00006 0.00003 -0.00004 -0.00007 0.00010 0.00004 -0.00005 0.00011 -0.00017 -0.00004 0.00018 -0.00012 0.00001 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0.00019 0.00018 0.00002 -0.00012 0.00016 -0.00005 0.00008 -0.00011 -0.00030 0.00004 0.00015 -0.00015 -0.00002 0.00032 -0.00014 -0.00001 0.00006 -0.00007 0.00016 0.00001 0.00018 -0.00003 -0.00015 -0.00010 0.00018 -0.00009 -0.00016 0.00020 0.00008 -0.00017 -0.00006 0.00013 -0.00028 -0.00046 0.00023 0.00006 0.00030 0.00017 0.00004 -0.00006 0.00017 -0.00010 -0.00012 0.00007 -0.00453 -0.00405 -0.00417 -0.00077 -0.00038 -0.00069 -0.00052 -0.00013 -0.00045 -0.00062 -0.00022 -0.00054 -0.00042 -0.00055 -0.00066 -0.00070 -0.00083 -0.00095 -0.00062 -0.00075 -0.00086 0.00023 -0.00014 0.00035 -0.00008 -0.00044 0.00004 0.00017 -0.00019 0.00030 0.00064 0.00083 0.00079 0.00081 0.00101 0.00096 0.00092 0.00112 0.00108 -0.00019 -0.00022 -0.00043 0.00007 0.00004 -0.00017 -0.00021 -0.00024 -0.00045 -0.00083 -0.00101 -0.00070 -0.00099 -0.00117 -0.00086 -0.00093 -0.00111 -0.00080 0.00107 0.00031 0.00076 0.00107 0.00031 0.00076 0.00113 0.00037 0.00082 0.00092 0.00078 0.00093 0.00089 0.00075 0.00091 0.00087 0.00073 0.00088 0.00114 -0.00006 -0.00007 0.00003 -0.00003 0.00004 -0.00005 -0.00008 -0.00001 0.00003 0.00001 0.00009 0.00028 -0.00010 -0.00005 -0.00001 -0.00004 0.00004 -0.00023 0.00001 0.00006 0.00008 -0.00006 -0.00004 -0.00021 -0.00001 0.00004 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00015 -0.00008 -0.00003 0.00002 -0.00028 0.00007 0.00006 -0.00007 0.00014 0.00011 0.00016 -0.00009 0.00004 -0.00004 0.00000 -0.00008 -0.00009 0.00009 0.00012 -0.00022 -0.00013 0.00026 0.00004 0.00001 -0.00011 -0.00004 0.00008 0.00003 0.00038 -0.00012 -0.00018 -0.00008 0.00012 -0.00015 -0.00014 0.00016 0.00001 -0.00007 -0.00003 0.00008 -0.00017 -0.00063 0.00019 0.00024 0.00019 0.00019 0.00010 0.00000 0.00018 -0.00017 -0.00013 0.00001 -0.00575 -0.00546 -0.00550 -0.00053 -0.00030 -0.00050 -0.00039 -0.00016 -0.00036 -0.00048 -0.00025 -0.00045 -0.00116 -0.00118 -0.00130 -0.00128 -0.00129 -0.00141 -0.00131 -0.00133 -0.00145 0.00020 -0.00008 0.00034 0.00005 -0.00023 0.00019 0.00022 -0.00006 0.00036 0.00094 0.00096 0.00098 0.00098 0.00100 0.00103 0.00110 0.00112 0.00115 0.00027 0.00035 -0.00001 0.00038 0.00046 0.00010 0.00027 0.00035 -0.00001 -0.00022 -0.00029 -0.00011 -0.00022 -0.00028 -0.00010 -0.00016 -0.00023 -0.00004 0.00120 0.00044 0.00095 0.00116 0.00039 0.00090 0.00131 0.00055 0.00105 0.00119 0.00103 0.00116 0.00113 0.00097 0.00110 0.00109 0.00093 0.00106 2.78515 1.87236 2.92009 2.92054 2.09812 2.09793 2.92034 2.09806 2.09749 2.92046 2.09814 2.09803 2.92196 2.09852 2.09753 2.92141 2.09821 2.09815 2.90825 2.09297 2.10043 2.91784 2.09629 2.09625 2.10237 2.08531 2.08930 2.09099 2.09101 1.89493 1.97762 1.90753 1.90719 1.90685 1.90673 1.85382 1.97621 1.90726 1.90785 1.90754 1.90702 1.85398 1.97784 1.90741 1.90716 1.90671 1.90674 1.85389 1.97491 1.90555 1.90632 1.91232 1.90712 1.85369 1.97820 1.90829 1.90805 1.90590 1.90570 1.85355 1.96571 1.92005 1.90643 1.89706 1.90904 1.86269 1.97181 1.90489 1.90473 1.91240 1.91227 1.85399 1.97021 1.93213 1.81734 1.92207 1.93045 1.88769 1.94734 1.93655 1.93657 1.88147 1.88157 1.87755 1.02780 -1.13594 3.12238 -3.14122 1.01135 -1.01085 1.01106 -1.11955 3.14144 -1.01073 -3.14134 1.11965 -3.14108 -1.01030 1.01148 -1.00980 1.12098 -3.14043 1.01135 -3.14106 -1.11927 -3.14139 -1.00676 1.01328 -1.01094 1.12369 -3.13945 1.01096 -3.13760 -1.11756 -3.14148 1.01108 -1.01129 1.01054 -1.12008 3.14073 -1.01062 -3.14124 1.11957 3.13962 -1.02435 1.01477 1.00878 3.12798 -1.11608 -1.01549 1.10372 -3.14035 -3.13996 -1.00780 1.01136 -1.00801 1.12415 -3.13987 1.01173 -3.13930 -1.12013 3.10919 -1.00473 1.08087 0.97695 -3.13697 -1.05137 -1.05062 1.11864 -3.07894 -3.14111 -1.04273 1.04354 1.01414 3.11252 -1.08440 -1.01348 1.08490 -3.11201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000027 0.006686 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.826787e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 30 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 29 1.4732 0.9908 1.5453 1.5455 1.1103 1.1102 1.5454 1.1103 1.1099 1.5454 1.1103 1.1102 1.5461 1.1105 1.11 1.5459 1.1103 1.1103 1.5391 1.1075 1.1115 1.544 1.1093 1.1093 1.1126 1.1035 1.1056 1.1065 1.1065 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 8 8 8 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 108.5674 113.3113 109.2951 109.2658 109.2593 109.2492 106.2147 113.2442 109.2742 109.3083 109.2977 109.2566 106.2189 113.3124 109.292 109.2697 109.2491 109.2485 106.2243 113.1593 109.175 109.2172 109.5804 109.2773 106.1937 113.3404 109.3365 109.3299 109.2025 109.1838 106.1993 112.605 110.0177 109.2409 108.6977 109.3732 106.7325 112.9841 109.1333 109.1322 109.5767 109.5665 106.2215 112.8943 110.739 104.115 110.1131 110.5961 108.1457 111.5689 110.9562 110.947 107.81 107.8137 107.575 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 30 30 30 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 25 26 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 59.2182 -64.7716 179.2141 -179.9485 57.9633 -57.8884 57.9516 -64.1366 180.0117 -57.8831 -179.9712 64.1771 -179.9039 -57.8187 58.0279 -57.7841 64.3012 -179.8522 58.0214 -179.8934 -64.0468 -180.0002 -57.6789 58.0368 -57.9251 64.3961 -179.8881 57.9108 -179.7679 -64.0522 -180.0473 57.8759 -57.9992 57.8436 -64.2332 179.8916 -57.9673 -180.0441 64.0807 179.8716 -58.7109 58.1422 57.7768 179.1942 -63.9527 -58.199 63.2184 -179.9285 -179.8935 -57.7261 57.9529 -57.742 64.4254 -179.8956 57.9771 -179.8555 -64.1765 178.0746 -57.5922 61.8752 55.9089 -179.7578 -60.2905 -60.2711 64.0621 -176.4705 -180.0402 -59.8029 59.724 58.0412 178.2785 -62.1946 -58.1304 62.1069 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.262832 0.000000 4.939087 1.530137 0.000000 7.498751 1.531652 2.560125 0.000000 3.778004 2.525936 1.530711 3.908666 0.000000 8.840163 2.596004 3.953547 1.531760 5.121645 0.000000 2.411707 3.887404 2.527598 5.087106 1.531482 6.443386 0.000000 10.055425 3.951930 5.117540 2.559075 6.439134 1.528810 7.643796 0.000000 1.420387 5.062046 3.890907 6.407632 2.536174 7.657599 1.523808 8.955653 0.000000 11.343417 5.112939 6.430841 3.899452 7.636749 2.519106 8.940012 1.521033 10.171632 0.000000 6.450198 1.096894 2.158266 2.154067 2.756637 2.833485 4.182889 4.261844 5.186259 5.271347 0.000000 6.429496 1.097041 2.157256 2.152208 2.736619 2.818948 4.156644 4.227993 5.163875 5.206716 1.760750 0.000000 5.062896 2.160192 1.096508 2.804617 2.163395 4.247142 2.766891 5.255154 4.178718 6.640033 2.499772 3.063337 0.000000 5.057620 2.158902 1.096643 2.785020 2.161338 4.223696 2.747404 5.207283 4.175783 6.571729 3.063218 2.510706 1.765129 0.000000 7.590182 2.151383 2.780981 1.097472 4.201945 2.150333 5.215985 2.789397 6.595867 4.209832 2.493950 3.053263 2.576670 3.100766 0.000000 7.555246 2.147822 2.764815 1.097545 4.176145 2.149328 5.178031 2.755479 6.563231 4.149080 3.051963 2.496526 3.108500 2.537631 1.756351 0.000000 4.066176 2.763170 2.161116 4.201344 1.096692 5.257557 2.161763 6.645005 2.760649 7.755919 2.539310 3.073634 2.502614 3.066553 4.395162 4.713794 0.000000 4.082358 2.747417 2.163167 4.178087 1.096688 5.222027 2.159745 6.594043 2.774411 7.680433 3.077046 2.500296 3.069399 2.515954 4.716098 4.352655 1.765551 0.000000 9.012317 2.844732 4.264675 2.156073 5.275493 1.096949 6.661341 2.158256 7.779699 2.771033 2.641556 3.167083 4.452572 4.774839 2.487263 3.054203 5.180646 5.441056 0.000000 8.949829 2.807694 4.228718 2.150494 5.217967 1.097126 6.600722 2.155393 7.714578 2.714401 3.134763 2.585277 4.763776 4.411470 3.051191 2.504108 5.413098 5.085362 1.760532 0.000000 2.649453 4.182577 2.768357 5.213361 2.169930 6.619373 1.097092 7.712307 2.151215 9.048155 4.720736 4.353542 3.110922 2.533252 5.405785 5.070004 3.072869 2.512699 7.005505 6.723192 0.000000 2.639512 4.180378 2.748770 5.213752 2.166819 6.632281 1.097252 7.737232 2.151472 9.095880 4.383803 4.695503 2.533444 3.055133 5.109202 5.360136 2.523871 3.069210 6.794517 6.960320 1.750124 0.000000 10.175011 4.269997 5.280171 2.826610 6.666596 2.161493 7.780591 1.095984 9.139258 2.150752 4.474095 4.784530 5.187411 5.435396 2.611449 3.125647 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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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85956 0.94409 0.88847 1.15577 1.15247 1.16036 0.40629 0.35623 0.36409 1.17427 0.81419 0.72509 0.60283 0.86725 0.88488 0.92145 0.04641 0.14411 0.21225 1.17427 0.81420 0.72570 0.60178 0.86678 0.88381 0.92300 0.04421 0.13783 0.21552 1.17427 0.81419 0.72521 0.60171 0.86731 0.88484 0.92055 0.04217 0.14829 0.20210 1.17426 0.81423 0.72431 0.60562 0.86575 0.88591 0.92383 0.04674 0.14071 0.20356 1.17427 0.81421 0.72647 0.59627 0.86669 0.88429 0.92109 0.03888 0.13975 0.19935 1.17427 0.81418 0.72798 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0 124.09570000000001 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430401 0.000000 5.090499 1.545282 0.000000 7.672291 1.545467 2.581955 0.000000 3.882838 2.580912 1.545408 3.964398 0.000000 8.998311 2.582094 3.965031 1.545427 5.163005 0.000000 2.510674 3.963479 2.580323 5.162278 1.546087 6.509071 0.000000 10.255131 3.965943 5.164865 2.582910 6.510700 1.545947 7.745188 0.000000 1.473236 5.147719 3.951335 6.495840 2.566812 7.729808 1.539101 9.062466 0.000000 11.567417 5.158525 6.506093 3.961278 7.739432 2.576438 9.070381 1.544013 10.306225 0.000000 6.612709 1.110289 2.180481 2.180179 2.809988 2.809585 4.252187 4.252607 5.265140 5.273886 0.000000 6.600308 1.110154 2.179999 2.179947 2.808935 2.811229 4.251278 4.254099 5.265120 5.276950 1.775826 0.000000 5.224217 2.180207 1.110286 2.811057 2.180622 4.252709 2.808752 5.282844 4.240801 6.685454 2.535866 3.095639 0.000000 5.208904 2.180398 1.109949 2.810874 2.179839 4.253768 2.807860 5.283914 4.241231 6.687752 3.096040 2.535968 1.775707 0.000000 7.761693 2.180596 2.810253 1.110281 4.252708 2.180005 5.280108 2.810712 6.676128 4.249320 2.536882 3.095782 2.582173 3.132909 0.000000 7.752748 2.180231 2.811498 1.110179 4.252836 2.179922 5.281025 2.811631 6.677250 4.251011 3.095699 2.534542 3.135950 2.583518 1.775950 0.000000 4.181343 2.806092 2.179221 4.249375 1.110543 5.276873 2.185068 6.686037 2.797777 7.813221 2.577411 3.128032 2.536434 3.094784 4.444015 4.784673 0.000000 4.158807 2.809344 2.179359 4.251208 1.109991 5.280823 2.180735 6.689266 2.796123 7.818258 3.133982 2.580099 3.095358 2.533649 4.786086 4.443376 1.775654 0.000000 9.129484 2.811532 4.253356 2.181189 5.281549 1.110349 6.688897 2.179907 7.808604 2.801678 2.581793 3.135380 4.445682 4.788420 2.536926 3.096234 5.159203 5.460902 0.000000 9.122860 2.812360 4.254844 2.181043 5.282818 1.110267 6.690497 2.179604 7.810742 2.803200 3.134014 2.584577 4.788860 4.448766 3.096197 2.535686 5.456746 5.164676 1.775784 0.000000 2.726523 4.266424 2.825253 5.297835 2.188461 6.705183 1.107545 7.842623 2.165274 9.218358 4.799306 4.457346 3.148431 2.598034 5.476469 5.181545 3.103734 2.539657 7.056344 6.830660 0.000000 2.772187 4.251802 2.810208 5.281408 2.181359 6.688606 1.111468 7.825041 2.176950 9.200287 4.444226 4.786419 2.580738 3.133849 5.162912 5.462309 2.539845 3.096931 6.812522 7.042742 1.780685 0.000000 10.317905 4.250094 5.278575 2.807734 6.686078 2.178260 7.819984 1.109339 9.188351 2.182302 4.442719 4.784872 5.160681 5.457830 2.578509 3.131064 6.807568 7.037284 2.534487 3.093357 7.960062 7.741418 0.000000 10.313860 4.251725 5.281631 2.809479 6.688454 2.178223 7.823193 1.109309 9.191660 2.182148 4.785020 4.444256 5.461094 5.164979 3.132384 2.581464 7.036556 6.811165 3.093564 2.532436 7.763005 7.946716 1.774470 0.000000 2.137591 5.271689 4.247967 6.681919 2.803667 7.813916 2.187359 9.197472 1.112638 10.369389 5.151974 5.447855 4.444065 4.784352 6.808913 7.036195 2.574576 3.124491 7.733756 7.935913 3.093209 2.545314 9.286113 9.456221 0.000000 2.044766 5.314919 4.276453 6.718053 2.841219 7.859063 2.186658 9.237528 1.103503 10.416127 5.500726 5.198626 4.806747 4.458362 7.067684 6.835969 3.176801 2.618654 7.986102 7.783162 2.510489 3.098404 9.490626 9.321884 1.794559 0.000000 12.449345 6.098966 7.361524 4.781468 8.670517 3.540166 9.940956 2.204857 11.232630 1.105590 6.263996 6.266949 7.464425 7.466741 4.938024 4.940124 8.784043 8.788692 3.818469 3.819789 10.036557 10.017961 2.530683 2.531072 11.328521 11.372215 0.000000 11.703695 5.317243 6.724136 4.284213 7.859975 2.843042 9.239983 2.197826 10.407317 1.106516 5.494281 5.201352 7.073557 6.848438 4.813995 4.474189 7.976854 7.781449 3.163315 2.616778 9.346895 9.497824 3.108412 2.547883 10.502710 10.399891 1.787473 0.000000 11.706608 5.315158 6.721116 4.282558 7.857174 2.842294 9.236603 2.197726 10.403615 1.106538 5.196049 5.496136 6.842352 7.072828 4.470895 4.814026 7.773458 7.980497 2.614269 3.164949 9.511664 9.325095 2.548500 3.108245 10.348011 10.551524 1.787533 1.785562 0.000000 0.990845 6.588899 5.188430 7.742880 4.130650 9.116522 2.688792 10.311755 2.020353 11.663070 6.722127 6.915728 5.108729 5.361249 7.689738 7.861430 4.344113 4.634745 9.213187 9.357773 2.995525 2.531577 10.267693 10.399526 2.428201 2.876192 12.509242 11.890773 11.774312 0.000000 8.6519785 0.2438135 0.2405037 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= 134 134 134 134 135 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4445 LenP2D= 14749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.46D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 134 134 134 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.245082993947 -429.348597608769 -0.103514614822 -429.567758216115 -0.219160607346 -429.570386406870 -0.002628190755 -429.573357280253 -0.002970873383 -429.573364424374 -0.000007144121 -429.573366764934 -0.000002340561 -429.573654991469 -0.000288226534 -429.573655053591 -0.000000062122 -429.573655057323 -0.000000003732 -429.573655065736 -0.000000008414 -429.573655065793 -0.000000000057 -429.573655065795 -0.000000000003 -429.573655065804 -0.000000000009 -429.573655066 14 4.278466694907e+02 -2.037595966441e+03 6.607878525957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194855. IVT= 79930 IEndB= 79930 NGot= 2818572288 MDV= 2769778974 LenX= 2769778974 LenY= 2769758933 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69727194e-01 4.37217356e-02 5.38080019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030998464 0.007179089 -0.016238161 -0.006907654 0.001626837 0.000353341 -0.003573108 -0.008895611 -0.000561310 0.000201192 0.003355822 0.000403724 0.001971959 0.010835959 0.000731103 0.007464227 0.001226298 -0.000632858 -0.004052059 -0.009033366 -0.001550733 0.002634367 -0.003463818 0.000017829 -0.014983961 -0.003616412 0.001462815 -0.005841125 0.002207112 0.000351182 0.000704603 -0.005885893 0.006215188 0.000626005 -0.005795938 -0.006083239 0.000506047 0.005461145 0.005978025 0.000285379 0.005373996 -0.005888129 0.000186330 0.006130065 0.006205404 -0.000020821 0.005854276 -0.006320254 -0.000484497 -0.005613296 0.005965164 -0.000626976 -0.005120973 -0.005711872 -0.001240843 -0.005631984 0.006229316 -0.001082763 -0.005972320 -0.006097486 0.001020141 0.002482092 -0.006348589 -0.000412978 0.004622042 0.008197861 0.000737312 0.005799213 0.005774543 0.001874534 0.005854784 -0.005549024 -0.006087726 -0.010473024 0.008142315 0.002599133 -0.001946375 -0.005516087 -0.007794072 0.002263120 -0.000368639 -0.000515670 -0.004753728 -0.005502153 -0.001475791 -0.005084130 0.005223418 0.003290353 0.011015019 0.011117306 0.030998464 0.006378548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.581161168227 -429.581179314643 -0.000018146416 -429.581177882461 0.000001432182 -429.581180211088 -0.000002328627 -429.581180235881 -0.000000024793 -429.581180237228 -0.000000001347 -429.581180237245 -0.000000000018 -429.581180237256 -0.000000000010 -429.581180237 8 4.271923058289e+02 -2.022209280353e+03 6.535116239721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194855. IVT= 79930 IEndB= 79930 NGot= 2818572288 MDV= 2769778974 LenX= 2769778974 LenY= 2769758933 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.751236 -9.936458 -9.892948 -9.892214 -9.888808 -9.886511 -9.886435 -9.885171 -9.884230 -9.878009 -0.916294 -0.731180 -0.712626 -0.682311 -0.642505 -0.597404 -0.554970 -0.524927 -0.512827 -0.508203 -0.443739 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22.69137 41.49064 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 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 -18.75124 -9.93646 -9.89295 -9.89221 -9.88881 -9.88651 -9.88644 -9.88517 -9.88423 -9.87801 -0.91629 -0.73118 -0.71263 -0.68231 -0.64250 -0.59740 -0.55497 -0.52493 -0.51283 -0.50820 -0.44374 -0.42676 -0.41227 -0.39157 -0.38179 -0.37127 -0.36364 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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 H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1 O 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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85947 0.94874 0.90539 1.11457 1.15519 1.16035 0.40674 0.37679 0.37886 1.17431 0.81422 0.72368 0.61848 0.85884 0.87769 0.91471 0.04801 0.14334 0.20561 1.17431 0.81422 0.72397 0.61779 0.85763 0.87753 0.91584 0.04480 0.14115 0.20706 1.17431 0.81422 0.72399 0.61755 0.85933 0.87752 0.91438 0.04651 0.14313 0.20134 1.17430 0.81424 0.72299 0.62061 0.85554 0.87986 0.91724 0.04579 0.14479 0.19301 1.17432 0.81424 0.72494 0.61154 0.85844 0.87681 0.91391 0.04001 0.13910 0.19958 1.17431 0.81422 0.72628 0.60935 0.85961 0.87968 0.91952 0.06132 0.15020 0.20473 1.17431 0.81428 0.72453 0.60690 0.85279 0.87944 0.91643 0.04699 0.14259 0.19818 1.17444 0.81422 0.74270 0.60801 0.75391 0.85600 0.96302 0.05776 0.10864 0.25057 1.17426 0.81436 0.72499 0.68415 0.88299 0.89979 0.91583 0.16690 0.19954 0.23309 0.51368 0.29501 0.51364 0.29369 0.51366 0.29490 0.51355 0.29107 0.51364 0.29714 0.51362 0.29593 0.51331 0.29614 0.51315 0.29187 0.51353 0.29887 0.51353 0.29818 0.51179 0.27031 0.51295 0.30197 0.51417 0.29115 0.51415 0.29065 0.51514 0.30278 0.51695 0.26731 0.51141 0.27322 0.51093 0.27921 0.51094 0.27951 0.49150 0.17985 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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.438466 -0.378881 -0.374300 -0.372280 -0.368379 -0.352891 -0.399218 -0.356435 -0.329265 -0.695898 0.191319 0.192668 0.191445 0.195385 0.189218 0.190452 0.190542 0.194981 0.187602 0.188288 0.217896 0.185083 0.194679 0.195199 0.182082 0.215743 0.215370 0.209859 0.209552 0.328651 0.00000 -7.14302805e-01 7.87954250e-02 5.18099215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8156 0.2003 1.3169 2.2518 -84.7315 -64.9436 -63.2019 1.3747 8.1967 1.5970 -13.7725 6.0154 7.7571 1.3747 8.1967 1.5970 -110.5930 2.2215 -0.6074 15.3743 16.7466 48.7303 13.6931 0.4582 0.5673 9.2608 -6640.0320 -225.6008 -126.2714 72.9937 276.7966 3.7028 0.8680 -12.2249 0.5674 -929.3290 -904.7854 -49.8860 53.4939 0.5884 4.7119 0 -429.5811802 5.47E-9 5.048E-5 -10.2395536,4.4723238,5.7672297,1.0220823,6.094031,1.1873647 C01 [X(C9H20O1)] -0.7143028 0.0787954 0.5180992 @ 0.000173808 0.000070579 0.000187386 0.000032452 -0.000022813 -0.000001512 -0.000011223 0.000136163 0.000005065 0.000003864 -0.000081408 -0.000003961 -0.000125149 -0.000131416 0.000017561 -0.000027421 -0.000002769 -0.000004069 0.000071686 -0.000092199 0.000032176 0.000081575 0.000098801 0.000001124 -0.000139578 -0.000064277 -0.000056492 0.000021937 -0.000057521 0.000016173 0.000006694 0.000008124 0.000005166 -0.000010356 -0.000017280 -0.000011771 0.000008032 -0.000036181 -0.000006665 -0.000002540 -0.000011150 0.000000564 0.000005923 0.000007728 0.000024371 -0.000004373 0.000050508 -0.000021270 0.000017527 0.000044990 -0.000005278 0.000012742 0.000033960 -0.000006163 -0.000003551 0.000018404 0.000004661 0.000006327 -0.000023480 -0.000010193 0.000007473 0.000015452 -0.000017594 -0.000010326 0.000038286 0.000021037 -0.000023256 -0.000031374 0.000002100 -0.000007292 -0.000005947 0.000009068 0.000024912 -0.000001869 -0.000035296 -0.000038465 -0.000005262 -0.000024939 -0.000034604 0.000001419 -0.000003684 -0.000006336 0.000010015 -0.000001120 -0.000026477 0.000011763 -0.000000791 -0.000004007 0.000038753 -0.000115654 124.09570000000001 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2196 CBGUSER 000008914 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-64934.inp" -scrdir="/scratch/" chk=000008914-Freq.chk nprocshared=24 mem=100GB #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 000008914 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000051 0.021489 0.004368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.9241784812 140 320 140 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 30 30 30 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430401 0.000000 5.090499 1.545282 0.000000 7.672291 1.545467 2.581956 0.000000 3.882838 2.580913 1.545409 3.964399 0.000000 8.998311 2.582093 3.965030 1.545427 5.163006 0.000000 2.510673 3.963480 2.580324 5.162279 1.546088 6.509072 0.000000 10.255131 3.965943 5.164865 2.582910 6.510700 1.545947 7.745188 0.000000 1.473236 5.147719 3.951335 6.495840 2.566812 7.729809 1.539101 9.062466 0.000000 11.567416 5.158524 6.506093 3.961278 7.739432 2.576438 9.070381 1.544012 10.306225 0.000000 6.612708 1.110289 2.180480 2.180180 2.809987 2.809585 4.252187 4.252608 5.265140 5.273886 0.000000 6.600308 1.110154 2.179999 2.179947 2.808936 2.811229 4.251279 4.254099 5.265120 5.276949 1.775826 0.000000 5.224217 2.180207 1.110286 2.811058 2.180622 4.252708 2.808753 5.282844 4.240801 6.685453 2.535866 3.095639 0.000000 5.208903 2.180399 1.109949 2.810875 2.179840 4.253768 2.807861 5.283914 4.241231 6.687752 3.096040 2.535969 1.775707 0.000000 7.761693 2.180597 2.810253 1.110281 4.252709 2.180005 5.280109 2.810712 6.676128 4.249320 2.536883 3.095782 2.582173 3.132909 0.000000 7.752748 2.180230 2.811497 1.110178 4.252836 2.179921 5.281025 2.811631 6.677250 4.251010 3.095699 2.534542 3.135950 2.583518 1.775949 0.000000 4.181343 2.806092 2.179221 4.249375 1.110542 5.276873 2.185069 6.686037 2.797778 7.813221 2.577411 3.128032 2.536434 3.094784 4.444015 4.784672 0.000000 4.158807 2.809344 2.179359 4.251208 1.109991 5.280822 2.180735 6.689266 2.796123 7.818257 3.133981 2.580098 3.095358 2.533650 4.786086 4.443376 1.775654 0.000000 9.129484 2.811531 4.253356 2.181189 5.281549 1.110350 6.688898 2.179907 7.808604 2.801678 2.581793 3.135380 4.445682 4.788421 2.536927 3.096234 5.159202 5.460902 0.000000 9.122860 2.812360 4.254843 2.181042 5.282819 1.110267 6.690498 2.179604 7.810742 2.803199 3.134014 2.584578 4.788859 4.448766 3.096197 2.535686 5.456746 5.164676 1.775784 0.000000 2.726523 4.266425 2.825253 5.297836 2.188462 6.705183 1.107545 7.842623 2.165274 9.218358 4.799307 4.457347 3.148431 2.598034 5.476469 5.181545 3.103735 2.539658 7.056344 6.830661 0.000000 2.772187 4.251803 2.810208 5.281409 2.181359 6.688606 1.111468 7.825041 2.176950 9.200287 4.444226 4.786419 2.580738 3.133849 5.162912 5.462308 2.539845 3.096931 6.812522 7.042742 1.780684 0.000000 10.317905 4.250094 5.278575 2.807733 6.686078 2.178260 7.819984 1.109339 9.188351 2.182302 4.442719 4.784871 5.160681 5.457831 2.578509 3.131064 6.807568 7.037284 2.534487 3.093356 7.960062 7.741418 0.000000 10.313859 4.251724 5.281631 2.809478 6.688454 2.178222 7.823193 1.109309 9.191659 2.182148 4.785020 4.444256 5.461094 5.164979 3.132384 2.581463 7.036555 6.811164 3.093563 2.532435 7.763005 7.946716 1.774469 0.000000 2.137590 5.271689 4.247968 6.681920 2.803667 7.813917 2.187359 9.197472 1.112638 10.369389 5.151974 5.447855 4.444065 4.784352 6.808914 7.036195 2.574577 3.124491 7.733756 7.935914 3.093208 2.545314 9.286114 9.456220 0.000000 2.044766 5.314919 4.276454 6.718053 2.841219 7.859063 2.186659 9.237528 1.103504 10.416127 5.500725 5.198627 4.806747 4.458363 7.067684 6.835969 3.176802 2.618654 7.986102 7.783162 2.510489 3.098404 9.490626 9.321883 1.794560 0.000000 12.449345 6.098966 7.361524 4.781468 8.670518 3.540166 9.940957 2.204857 11.232631 1.105590 6.263997 6.266950 7.464425 7.466742 4.938024 4.940125 8.784043 8.788692 3.818469 3.819789 10.036557 10.017962 2.530683 2.531073 11.328522 11.372216 0.000000 11.703694 5.317242 6.724135 4.284212 7.859975 2.843042 9.239983 2.197825 10.407317 1.106515 5.494281 5.201351 7.073556 6.848437 4.813994 4.474188 7.976853 7.781448 3.163314 2.616778 9.346895 9.497823 3.108411 2.547882 10.502710 10.399891 1.787473 0.000000 11.706608 5.315157 6.721116 4.282558 7.857175 2.842295 9.236604 2.197725 10.403616 1.106538 5.196050 5.496136 6.842352 7.072828 4.470895 4.814026 7.773458 7.980497 2.614269 3.164949 9.511664 9.325095 2.548500 3.108245 10.348012 10.551525 1.787532 1.785562 0.000000 0.990845 6.588900 5.188430 7.742880 4.130649 9.116522 2.688792 10.311755 2.020352 11.663069 6.722126 6.915728 5.108729 5.361249 7.689738 7.861430 4.344113 4.634745 9.213187 9.357773 2.995524 2.531578 10.267694 10.399526 2.428201 2.876192 12.509243 11.890772 11.774313 0.000000 C9H20O 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.6519781 0.2438136 0.2405037 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= 5050 NPrTT= 24580 LenC2= 4445 LenP2D= 14749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.46D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 134 134 134 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.275540977144 -429.367956079443 -0.092415102299 -429.573671971519 -0.205715892076 -429.577218901632 -0.003546930113 -429.580905498350 -0.003686596718 -429.580913593543 -0.000008095193 -429.580916370248 -0.000002776705 -429.581172285846 -0.000255915599 -429.581172337975 -0.000000052129 -429.581172342130 -0.000000004155 -429.581172350529 -0.000000008399 -429.581172350744 -0.000000000215 -429.581172350762 -0.000000000018 -429.581172350767 -0.000000000005 -429.581172351 14 4.271923269483e+02 -2.022209306961e+03 6.535116291806e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50196775. IVT= 81850 IEndB= 81850 NGot= 13421772800 MDV= 13372977566 LenX= 13372977566 LenY= 13372957525 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 13421772356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123629. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.56D+01 2.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 3.90D+00 3.92D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 9.70D-03 1.95D-02. 88 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.51D-06 1.34D-04. 29 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.90D-11 1.13D-06. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.85D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.116 1.650 90.617 -0.294 -1.375 85.529 155.185 3.140 147.996 0.880 -2.887 148.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.100S 2017-04-17T05:36:13.000+02:00 -18.75124 -9.93646 -9.89295 -9.89221 -9.88881 -9.88651 -9.88643 -9.88517 -9.88423 -9.87801 -0.91629 -0.73118 -0.71263 -0.68231 -0.64250 -0.59740 -0.55497 -0.52493 -0.51283 -0.50820 -0.44374 -0.42676 -0.41227 -0.39157 -0.38178 -0.37127 -0.36364 -0.35916 -0.33467 -0.33024 -0.32131 -0.30534 -0.30351 -0.28730 -0.28532 -0.27734 -0.27531 -0.27279 -0.27098 -0.25547 -0.20994 0.04446 0.08315 0.08348 0.09114 0.09920 0.10846 0.12096 0.12996 0.13393 0.14016 0.15053 0.16024 0.16266 0.16549 0.17305 0.17732 0.17959 0.18562 0.19130 0.19443 0.19712 0.20925 0.20939 0.22090 0.23421 0.23761 0.24236 0.24304 0.25612 0.26877 0.28004 0.29614 0.29679 0.30506 0.30878 0.32045 0.32195 0.32851 0.33952 0.36879 0.37220 0.37647 0.38292 0.41742 0.42326 0.42938 0.45229 0.47856 0.49484 0.49792 0.50413 0.50798 0.53339 0.54631 0.58956 0.65851 0.71731 0.76811 0.80676 0.83763 0.85122 0.87097 0.91807 0.94445 0.96962 0.97437 0.97615 0.98854 0.99507 1.01523 1.01660 1.03491 1.08137 1.08525 1.11532 1.11815 1.12244 1.13520 1.16451 1.16706 1.16984 1.17930 1.19627 1.24037 1.27666 1.32595 1.42419 1.53297 1.65025 22.46977 22.53332 22.57188 22.60291 22.63141 22.65408 22.67138 22.68397 22.69137 41.49064 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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.438466 -0.378877 -0.374292 -0.372273 -0.368381 -0.352887 -0.399208 -0.356428 -0.329258 -0.695898 0.191314 0.192668 0.191444 0.195379 0.189216 0.190447 0.190540 0.194982 0.187597 0.188288 0.217890 0.185081 0.194676 0.195197 0.182080 0.215739 0.215370 0.209859 0.209551 0.328649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.109816 0.005105 0.012532 0.007390 0.017141 0.022998 0.003762 0.033445 0.068561 -0.061118 0.00000 7.10533791e-01 -9.37127024e-02 5.20794581e-01 1.32115526e+02 1.64999324e+00 9.06173911e+01 -2.94116292e-01 -1.37462604e+00 8.55292478e+01 -5.9291 -0.0004 -0.0001 0.0004 10.9148 34.2425 47.8400 48.4378 64.4442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3598 48.2020 64.4368 79.3203 105.3882 127.4926 128.4777 146.2751 158.4000 214.1888 224.5032 234.0881 314.5017 356.3500 395.1842 466.5298 498.2987 722.5451 727.1032 743.8033 776.1122 824.0935 886.7996 888.0130 943.5168 959.5759 988.8599 1009.9853 1017.9232 1039.1552 1058.2096 1067.9440 1079.7577 1081.3773 1099.7312 1123.5034 1183.9459 1209.4625 1215.6875 1245.2633 1253.2523 1275.5078 1281.7434 1286.2614 1289.2285 1298.2132 1298.6576 1316.5169 1336.5549 1352.0887 1355.2547 1359.4165 1382.3785 1387.8058 1461.5697 1462.5292 1465.5240 1466.5662 1471.5276 1475.7553 1477.2267 1482.8233 1487.9336 1490.6160 2945.0762 2951.4955 2951.8020 2954.0795 2956.0321 2959.9951 2965.7831 2969.6345 2971.8850 2984.9774 2990.5671 2999.2945 3011.5487 3024.5891 3035.4767 3043.8887 3068.2275 3071.2397 3073.0151 3557.4432 4.0364 4.1323 1.5439 3.2298 1.6028 3.0165 2.9312 1.8050 2.1396 4.5263 1.1341 3.1229 1.1602 2.8588 4.1226 2.8729 3.2932 1.0602 1.0762 1.1019 1.1350 1.1815 1.8095 1.2548 3.3895 1.3497 4.2873 4.3224 1.1390 3.2442 2.7491 2.6166 2.1951 2.0950 1.3612 2.6251 1.8435 1.3754 1.3980 1.3547 1.3001 1.2320 1.0489 1.2028 1.1071 1.1455 1.0910 1.3052 1.3544 1.4991 1.6785 1.5851 1.2587 1.2171 1.0740 1.0723 1.0673 1.0739 1.0770 1.0426 1.0780 1.0855 1.0917 1.0973 1.0689 1.0587 1.0588 1.0595 1.0609 1.0614 1.0604 1.0589 1.0365 1.0961 1.0976 1.0998 1.1017 1.1020 1.1016 1.1030 1.1007 1.0993 1.0976 1.0661 0.0028 0.0057 0.0038 0.0120 0.0105 0.0289 0.0285 0.0228 0.0316 0.1223 0.0337 0.1008 0.0676 0.2139 0.3793 0.3684 0.4818 0.3261 0.3352 0.3592 0.4028 0.4728 0.8384 0.5830 1.7778 0.7322 2.4701 2.5978 0.6954 2.0640 1.8138 1.7582 1.5079 1.4434 0.9700 1.9523 1.5225 1.1854 1.2173 1.2377 1.2031 1.1809 1.0153 1.1725 1.0842 1.1375 1.0841 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