Gaussian 09 GINC-KIMIK2019 CBGUSER 000111990 EM64L-G09RevD.01 9-Aug-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10679.inp" -scrdir="/scratch/" chk=000111990.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111990 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 13 13 13 9 11 9 11 5 6 8 9 7 11 14 12 15 16 10 17 18 19 20 21 12 13 22 23 24 25 1.3679 1.3672 1.2207 1.2199 1.5272 1.5442 1.5287 1.5112 1.5281 1.5046 1.1 1.4953 1.0984 1.0977 1.5038 1.0982 1.0969 1.095 1.0962 1.096 1.3409 1.5013 1.0872 1.0952 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 12 12 15 5 5 5 10 10 17 4 4 4 19 19 20 1 1 2 7 7 12 1 1 3 6 6 10 10 10 10 23 23 24 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 6 8 9 8 9 9 7 11 14 11 14 14 12 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 2 4 4 12 13 13 3 5 5 10 22 22 23 24 25 24 25 25 110.7086 113.8474 110.9819 100.489 111.9269 107.4695 111.5303 115.7328 101.6654 110.9026 115.1973 108.1884 104.5455 115.0746 111.0017 109.4864 107.0793 108.4005 105.3102 115.9332 108.0712 109.6968 107.1026 109.1335 106.4622 111.3007 111.3579 111.1899 108.0492 107.9593 106.7888 124.6441 108.5817 126.6554 122.4341 115.9372 121.6268 124.7938 107.993 127.0718 124.1806 116.1906 119.6241 112.2242 110.257 110.2905 107.6957 107.7092 108.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 11 11 11 14 14 14 4 4 7 7 14 14 4 4 15 15 16 16 5 5 17 17 18 18 7 7 13 13 7 7 7 12 12 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 2 4 3 5 7 11 14 7 11 14 7 11 14 12 15 16 12 15 16 12 15 16 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 10 22 10 22 10 22 12 13 12 13 12 13 6 22 6 22 23 24 25 23 24 25 173.4373 -10.3045 172.7656 -11.3019 -42.0393 83.5577 -165.7493 85.319 -149.084 -38.391 -156.5988 -31.0018 79.6912 33.6186 -88.181 155.9789 -93.2489 144.9515 29.1114 143.9703 22.1707 -93.6695 -64.1995 56.4338 175.396 64.2011 -175.1656 -56.2034 -175.3551 -54.7217 64.2405 26.5491 -157.2883 -92.7469 83.4157 144.228 -39.6094 29.3873 -90.7885 153.5266 -88.9609 150.8633 35.1784 154.504 34.3282 -81.3567 27.3851 -156.8015 153.336 -30.8506 -88.0785 87.7349 -13.3137 167.4782 110.5831 -68.6249 -136.2556 44.5363 -8.1076 172.384 112.5907 -66.9177 -132.5381 47.9535 0.1255 179.308 179.6063 -1.2112 179.0369 58.9844 -60.8704 -0.4758 -120.5283 119.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5028 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.34D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00328 0.00535 0.00744 0.01169 0.01267 0.01336 0.01706 0.02067 0.03074 0.03453 0.03647 0.03941 0.04556 0.05247 0.05385 0.05532 0.05661 0.05742 0.06092 0.06425 0.07075 0.07221 0.07914 0.08865 0.09509 0.09822 0.10776 0.12102 0.14939 0.15900 0.15953 0.15987 0.16002 0.16007 0.16060 0.16132 0.18152 0.21497 0.22608 0.23545 0.24950 0.25054 0.27124 0.27242 0.28823 0.29632 0.29863 0.30237 0.31269 0.32227 0.32364 0.33650 0.33858 0.33876 0.33959 0.34065 0.34123 0.34143 0.34227 0.34244 0.34271 0.34699 0.35202 0.36563 0.49313 0.55302 0.95108 0.95809 RFO step: Lambda=-1.43141803D-07. 1 2 3 0.00158298 0.00000200 0.00000000 0.00000777 0.00000764 0.00000764 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 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 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 2.75178 2.73767 2.32779 2.32858 2.94681 2.96995 2.90676 2.90125 2.91213 2.89400 2.10047 2.86538 2.09928 2.08984 2.87329 2.09558 2.09658 2.08602 2.08838 2.08552 2.56847 2.86392 2.07577 2.08483 2.09423 2.09354 1.89996 1.92609 1.99260 1.77776 1.94161 1.85200 1.96285 2.04736 1.79989 1.87381 2.01039 1.89367 1.82163 1.96996 1.92527 1.88868 1.90320 1.92771 1.84495 2.00873 1.91010 1.89184 1.89282 1.91202 1.84102 1.92107 1.94699 1.92654 1.89348 1.89313 1.88122 2.11133 1.88970 2.28101 2.13194 2.01252 2.13868 2.11998 1.88130 2.28113 2.17445 2.02670 2.08136 1.95118 1.94201 1.93630 1.88521 1.88509 1.86047 3.00564 -0.18216 2.99708 -0.18273 -0.81079 1.41881 -2.94673 1.39125 -2.66234 -0.74469 -2.77178 -0.54218 1.37547 0.76723 -1.36659 2.90607 -1.46315 2.68622 0.67569 2.67997 0.54615 -1.46437 -1.23809 0.86477 2.95585 0.95582 3.05867 -1.13343 3.03063 -1.14970 0.94139 0.45679 -2.73706 -1.55921 1.53013 2.59742 -0.59642 0.45091 -1.68542 2.59825 -1.67285 2.47400 0.47449 2.57660 0.44026 -1.55925 0.46212 -2.72247 2.71472 -0.46988 -1.49421 1.60438 -0.42458 2.75688 1.72157 -1.38015 -2.54144 0.64002 -0.04253 3.10976 2.10305 -1.02784 -2.17907 0.97322 0.04084 3.14141 -3.11222 -0.01166 3.11546 1.00592 -1.06230 -0.01539 -2.12493 2.09003 0.00008 0.00009 -0.00005 -0.00004 -0.00007 0.00003 0.00004 -0.00001 0.00007 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00027 0.00021 0.00006 0.00009 0.00009 0.00005 -0.00002 0.00014 0.00007 0.00014 0.00004 -0.00003 0.00003 0.00001 0.00007 -0.00006 0.00009 0.00004 0.00000 0.00001 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00006 -0.00009 0.00002 0.00007 0.00019 0.00007 -0.00017 -0.00020 0.00047 0.00019 -0.00026 -0.00055 0.00011 -0.00001 -0.00018 -0.00010 -0.00003 0.00023 0.00005 0.00005 -0.00008 0.00023 -0.00025 0.00022 -0.00002 -0.00010 -0.00003 -0.00010 -0.00004 0.00004 -0.00001 0.00015 -0.00004 0.00014 -0.00009 -0.00004 0.00002 0.00003 -0.00010 0.00023 -0.00010 0.00014 -0.00011 -0.00003 0.00001 0.00002 0.00000 0.00005 0.00006 -0.00015 -0.00013 0.00001 -0.00012 0.00064 0.00112 0.00087 0.00085 0.00129 0.00104 0.00102 0.00121 0.00097 0.00095 0.00002 -0.00008 -0.00006 -0.00015 -0.00025 -0.00023 0.00016 0.00006 0.00008 -0.00006 -0.00010 0.00000 0.00008 0.00004 0.00014 -0.00022 -0.00026 -0.00016 -0.00061 -0.00046 -0.00065 -0.00050 -0.00051 -0.00035 -0.00198 -0.00239 -0.00226 -0.00217 -0.00258 -0.00245 -0.00190 -0.00231 -0.00218 -0.00100 -0.00015 -0.00061 0.00024 -0.00078 0.00006 -0.00050 -0.00039 -0.00059 -0.00047 -0.00037 -0.00026 0.00171 0.00118 0.00212 0.00160 0.00211 0.00159 -0.00041 -0.00053 0.00015 0.00003 0.00144 0.00136 0.00153 0.00092 0.00083 0.00100 -0.00009 -0.00009 -0.00006 -0.00005 -0.00023 0.00015 0.00019 -0.00003 0.00032 0.00006 -0.00007 -0.00009 -0.00006 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00005 -0.00010 0.00024 -0.00016 0.00008 -0.00008 0.00010 -0.00015 0.00008 0.00004 0.00010 -0.00019 -0.00009 0.00009 0.00013 0.00018 -0.00002 -0.00015 -0.00012 -0.00004 0.00010 0.00001 0.00000 0.00010 -0.00022 0.00001 0.00011 0.00010 -0.00001 -0.00010 -0.00002 -0.00010 0.00002 0.00013 -0.00016 0.00003 0.00006 -0.00009 0.00000 0.00013 -0.00014 0.00003 0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00008 0.00033 0.00013 0.00042 0.00016 0.00085 0.00069 0.00084 0.00082 0.00066 0.00081 0.00060 0.00044 0.00059 -0.00053 -0.00057 -0.00061 -0.00045 -0.00049 -0.00052 -0.00028 -0.00032 -0.00036 -0.00050 -0.00047 -0.00054 -0.00036 -0.00034 -0.00040 -0.00039 -0.00037 -0.00043 -0.00032 -0.00054 -0.00066 -0.00088 -0.00054 -0.00076 -0.00100 -0.00121 -0.00122 -0.00096 -0.00116 -0.00118 -0.00090 -0.00110 -0.00112 -0.00035 -0.00064 -0.00035 -0.00064 -0.00050 -0.00079 0.00064 -0.00006 0.00086 0.00016 0.00066 -0.00004 0.00099 0.00133 0.00115 0.00149 0.00110 0.00144 -0.00083 -0.00011 -0.00119 -0.00047 0.00143 0.00149 0.00140 0.00177 0.00183 0.00174 0.00018 0.00012 0.00000 0.00004 -0.00014 0.00021 0.00017 0.00011 0.00040 0.00019 -0.00003 -0.00012 -0.00003 0.00001 0.00004 -0.00009 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00003 0.00001 -0.00019 0.00028 -0.00010 0.00027 -0.00001 -0.00008 -0.00034 0.00057 0.00022 -0.00017 -0.00074 0.00001 0.00009 -0.00001 0.00008 -0.00007 0.00007 -0.00008 0.00001 0.00005 0.00023 -0.00027 0.00031 -0.00025 -0.00008 0.00008 0.00000 -0.00005 -0.00006 -0.00003 0.00006 -0.00002 0.00027 -0.00025 0.00001 0.00007 -0.00007 -0.00010 0.00036 -0.00024 0.00020 -0.00010 -0.00007 0.00000 0.00003 -0.00002 0.00000 0.00006 -0.00006 0.00020 0.00013 0.00031 0.00080 0.00196 0.00156 0.00169 0.00210 0.00170 0.00183 0.00181 0.00141 0.00154 -0.00051 -0.00066 -0.00067 -0.00059 -0.00074 -0.00075 -0.00012 -0.00026 -0.00027 -0.00057 -0.00058 -0.00054 -0.00027 -0.00029 -0.00025 -0.00061 -0.00063 -0.00059 -0.00093 -0.00099 -0.00132 -0.00139 -0.00105 -0.00111 -0.00298 -0.00360 -0.00348 -0.00313 -0.00375 -0.00363 -0.00279 -0.00341 -0.00329 -0.00135 -0.00080 -0.00094 -0.00039 -0.00128 -0.00073 0.00013 -0.00046 0.00028 -0.00031 0.00029 -0.00030 0.00270 0.00251 0.00327 0.00308 0.00321 0.00302 -0.00125 -0.00064 -0.00105 -0.00044 0.00287 0.00285 0.00293 0.00268 0.00266 0.00274 2.75196 2.73779 2.32779 2.32862 2.94667 2.97016 2.90692 2.90137 2.91253 2.89420 2.10043 2.86526 2.09925 2.08985 2.87333 2.09549 2.09660 2.08605 2.08838 2.08551 2.56843 2.86388 2.07582 2.08482 2.09426 2.09355 1.89977 1.92637 1.99251 1.77803 1.94160 1.85192 1.96251 2.04793 1.80011 1.87364 2.00965 1.89368 1.82172 1.96995 1.92534 1.88861 1.90327 1.92763 1.84496 2.00878 1.91032 1.89157 1.89313 1.91177 1.84094 1.92115 1.94699 1.92649 1.89343 1.89310 1.88128 2.11131 1.88997 2.28076 2.13194 2.01258 2.13861 2.11988 1.88165 2.28089 2.17465 2.02660 2.08128 1.95117 1.94204 1.93628 1.88521 1.88515 1.86041 3.00583 -0.18202 2.99740 -0.18193 -0.80883 1.42037 -2.94504 1.39335 -2.66064 -0.74286 -2.76996 -0.54077 1.37701 0.76672 -1.36725 2.90540 -1.46375 2.68548 0.67494 2.67985 0.54589 -1.46464 -1.23866 0.86419 2.95531 0.95554 3.05838 -1.13368 3.03002 -1.15033 0.94080 0.45586 -2.73804 -1.56053 1.52875 2.59637 -0.59753 0.44793 -1.68903 2.59477 -1.67598 2.47026 0.47086 2.57380 0.43685 -1.56254 0.46077 -2.72327 2.71378 -0.47027 -1.49549 1.60365 -0.42445 2.75643 1.72185 -1.38046 -2.54115 0.63972 -0.03983 3.11227 2.10633 -1.02476 -2.17586 0.97624 0.03960 3.14076 -3.11327 -0.01210 3.11833 1.00878 -1.05937 -0.01271 -2.12226 2.09277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.008671 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.301168e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 13 13 13 9 11 9 11 5 6 8 9 7 11 14 12 15 16 10 17 18 19 20 21 12 13 22 23 24 25 1.4562 1.4487 1.2318 1.2322 1.5594 1.5716 1.5382 1.5353 1.541 1.5314 1.1115 1.5163 1.1109 1.1059 1.5205 1.1089 1.1095 1.1039 1.1051 1.1036 1.3592 1.5155 1.0985 1.1032 1.1082 1.1079 -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 = 0.0001|-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 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 9 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 12 12 15 5 5 5 10 10 17 4 4 4 19 19 20 1 1 2 7 7 12 1 1 3 6 6 10 10 10 10 23 23 24 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 6 8 9 8 9 9 7 11 14 11 14 14 12 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 2 4 4 12 13 13 3 5 5 10 22 22 23 24 25 24 25 25 108.8596 110.357 114.1678 101.8581 111.246 106.1119 112.4629 117.3051 103.1262 107.3616 115.1868 108.4995 104.3717 112.8703 110.3097 108.2136 109.0452 110.4497 105.7081 115.0918 109.4405 108.3947 108.4508 109.5506 105.4827 110.0692 111.5544 110.3824 108.4885 108.4686 107.7861 120.9701 108.2717 130.6925 122.151 115.3086 122.5374 121.466 107.7903 130.6988 124.5869 116.1214 119.2531 111.7942 111.2689 110.942 108.0146 108.0079 106.5971 -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 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 11 11 9 9 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 11 11 11 14 14 14 4 4 7 7 14 14 4 4 15 15 16 16 5 5 17 17 18 18 7 7 13 13 7 7 7 12 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 2 4 3 5 7 11 14 7 11 14 7 11 14 12 15 16 12 15 16 12 15 16 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 10 22 10 22 10 22 12 13 12 13 12 13 6 22 6 22 23 24 25 23 24 172.2103 -10.4367 171.7202 -10.4696 -46.455 81.2916 -168.8351 79.7125 -152.5409 -42.6676 -158.8112 -31.0646 78.8087 43.959 -78.2998 166.5058 -83.8324 153.9089 38.7144 153.5509 31.2921 -83.9024 -70.9373 49.5476 169.3579 54.7642 175.249 -64.9406 173.6423 -65.8728 53.9376 26.1719 -156.8217 -89.3361 87.6702 148.8213 -34.1723 25.8352 -96.5677 148.8687 -95.8471 141.75 27.1863 147.6281 25.2251 -89.3385 26.4778 -155.9861 155.5419 -26.9219 -85.6118 91.9243 -24.3266 157.9577 98.6389 -79.0767 -145.6138 36.6705 -2.4366 178.1764 120.4961 -58.8909 -124.8516 55.7614 2.3402 179.9894 -178.3171 -0.668 178.5026 57.6351 -60.8655 -0.8817 -121.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293455 0.000000 2.293669 4.532328 0.000000 2.339330 2.444695 3.515199 0.000000 2.324641 3.502538 2.442257 1.527240 0.000000 3.137741 3.179173 4.073532 1.544225 2.573734 0.000000 3.668722 4.889962 2.983828 2.587253 1.528053 2.987662 0.000000 3.603644 2.946374 4.828300 1.528718 2.518222 2.546503 3.332942 0.000000 1.367934 1.220715 3.416368 1.511207 2.335922 2.463634 3.733279 2.513243 0.000000 4.307382 5.258268 3.829788 2.931725 2.570266 2.507350 1.503816 3.713631 4.199939 0.000000 1.367243 3.416865 1.219879 2.350617 1.504565 3.119277 2.560517 3.670991 2.250184 3.406363 0.000000 4.101081 4.617519 4.246857 2.564734 2.906716 1.495332 2.494453 3.408686 3.741062 1.340863 3.596738 0.000000 5.698093 6.756065 4.815522 4.425445 3.923039 3.890628 2.547577 5.071265 5.692364 1.501262 4.670060 2.482510 0.000000 2.754235 3.765599 2.886236 2.177443 1.100013 3.512325 2.143437 2.623092 2.744950 3.445087 2.074865 3.903366 4.674098 0.000000 2.877540 3.099253 3.910311 2.192434 3.072693 1.098354 3.611298 3.425953 2.472075 3.124549 3.082424 2.099317 4.421364 4.064140 0.000000 3.946032 3.336935 5.140016 2.172655 3.471697 1.097683 3.875335 2.583468 2.988053 3.274037 4.125978 2.115932 4.527196 4.272301 1.745846 0.000000 4.455662 5.408107 3.888814 3.071210 2.140582 3.634473 1.098203 3.314035 4.337800 2.106863 3.423856 3.126796 2.824990 2.296379 4.441096 4.331221 0.000000 3.970253 5.581377 2.601178 3.472910 2.160585 3.847876 1.096944 4.346146 4.372798 2.132166 2.657940 3.257292 2.715313 2.618587 4.265168 4.822936 1.758437 0.000000 4.418359 4.012004 5.244937 2.179984 2.815220 2.843704 3.113180 1.095050 3.468716 3.358861 4.198381 3.238092 4.522600 2.927277 3.887350 2.835708 2.820451 4.180962 0.000000 3.717031 3.075112 4.955062 2.181534 2.755073 3.504516 3.748699 1.096153 2.742924 4.466808 3.828434 4.362600 5.798357 2.411721 4.275171 3.633471 3.597768 4.642440 1.773273 0.000000 4.107280 2.818315 5.645603 2.179352 3.477421 2.779488 4.305074 1.096045 2.814205 4.440193 4.447586 3.842516 5.782447 3.657391 3.557048 2.394553 4.334027 5.337155 1.772175 1.759807 0.000000 5.004609 5.365395 5.148011 3.533701 3.991189 2.202960 3.480114 4.260445 4.615505 2.102631 4.581051 1.087186 2.686353 4.989135 2.566532 2.445019 4.043054 4.145791 4.019096 5.282568 4.507601 0.000000 6.314238 7.194857 5.604099 4.967674 4.732185 4.117041 3.495691 5.594345 6.219054 2.167237 5.419249 2.621755 1.095172 5.569838 4.567991 4.581620 3.800199 3.743395 5.033711 6.443052 6.146886 2.358416 0.000000 6.309221 7.260519 5.434267 4.837376 4.273147 4.515032 2.809679 5.196263 6.211913 2.142604 5.243155 3.197549 1.094880 4.820656 5.212275 5.050583 2.648249 3.019011 4.466214 5.832984 5.952843 3.451309 1.768364 0.000000 5.825284 7.202779 4.537414 4.961409 4.206688 4.514994 2.824195 5.789821 6.068938 2.142952 4.675341 3.192799 1.094784 4.935919 4.864607 5.295583 3.248804 2.548921 5.346874 6.428504 6.571479 3.432539 1.768439 1.777522 0.000000 1.2852314 0.7126311 0.5572967 -9.95116 -9.94293 -9.92201 -9.91798 -9.91759 -9.90435 -9.90423 -9.89519 -1.09293 -1.00756 -0.97917 -0.81456 -0.74737 -0.72107 -0.67030 -0.65009 -0.63787 -0.59869 -0.57081 -0.51126 -0.49719 -0.46695 -0.44817 -0.43631 -0.42137 -0.41322 -0.40982 -0.39687 -0.38986 -0.38577 -0.37534 -0.36264 -0.35570 -0.34826 -0.33746 -0.33558 -0.33194 -0.31594 -0.30184 -0.29926 -0.25458 -0.24060 -0.21909 -0.08618 -0.05244 -0.01756 0.05017 0.07365 0.07808 0.09289 0.09635 0.11052 0.11469 0.12458 0.13174 0.14122 0.14589 0.15401 0.15585 0.15817 0.17138 0.17697 0.18084 0.19105 0.20285 0.21300 0.22853 0.23053 0.23662 0.24709 0.25105 0.25666 0.27224 0.28375 0.29094 0.31067 0.31687 0.32813 0.33498 0.35900 0.36611 0.37385 0.37909 0.39634 0.40794 0.41712 0.42356 0.43106 0.45025 0.45992 0.46720 0.48709 0.50813 0.51886 0.52406 0.53060 0.54956 0.57803 0.58976 0.61914 0.64091 0.67348 0.70464 0.72544 0.74567 0.76608 0.79808 0.83600 0.84008 0.86581 0.87612 0.87798 0.89290 0.91394 0.94653 0.96416 0.99524 1.00145 1.02184 1.05493 1.07415 1.08629 1.09401 1.09454 1.12785 1.14266 1.16439 1.21685 1.22821 1.28521 1.29429 1.40069 1.49595 1.65114 1.69972 1.74431 22.34484 22.42909 22.45728 22.55333 22.60045 22.61920 22.65158 22.66276 22.69026 22.74852 41.48411 41.51961 41.54256 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 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2.614846 3.133089 4.325780 5.589152 5.963143 3.519377 1.789278 0.000000 6.074992 7.409287 4.810095 5.050571 4.279317 4.578583 2.852424 5.773575 6.251244 2.173560 4.853553 3.247005 1.107855 5.009996 4.877568 5.406009 3.194176 2.629878 5.249089 6.323480 6.623583 3.492540 1.788907 1.776761 0.000000 1.2434635 0.6879457 0.5306948 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5010 LenP2D= 17736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.59D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.782735542317 -612.879749990541 -0.097014448224 -612.978513933116 -0.098763942574 -612.383748788510 0.594765144605 -613.106754008553 -0.723005220042 -613.144465699551 -0.037711690998 -613.146531786107 -0.002066086557 -613.146602914507 -0.000071128400 -613.146609165773 -0.000006251266 -613.146591737561 0.000017428212 -613.146590916625 0.000000820936 -613.146592029900 -0.000001113274 -613.146592024877 0.000000005022 -613.146592039963 -0.000000015085 -613.146592042275 -0.000000002313 -613.146592042371 -0.000000000096 -613.146592042374 -0.000000000003 -613.146592042372 0.000000000002 -613.146592042 18 6.111638730887e+02 -3.099062254382e+03 1.040768443532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53570789e+00 1.02483241e+00 8.38877351e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.042631502 -0.032914526 -0.028301631 0.026417643 0.005960346 -0.005748380 -0.001622800 -0.026262736 -0.010824157 0.000353076 0.012149125 0.020175371 -0.018962814 -0.000287997 -0.005396987 -0.001849829 0.001670385 -0.008077008 -0.000731864 0.000875534 0.005305035 0.003098437 0.006950598 -0.000611997 -0.007083446 0.042278052 0.004573913 -0.005855214 -0.004857136 -0.000044370 -0.035020836 -0.010879118 0.020935766 0.003443512 0.005037868 -0.001487062 0.000658364 0.000766361 -0.001417892 0.003745100 0.003125645 0.005813059 0.005499832 -0.002573432 -0.006733722 0.004860017 0.004902294 0.000608664 -0.003111914 -0.000125220 0.007831507 -0.000694697 -0.007090649 0.001073178 -0.006144139 0.000926538 0.000730163 0.002650037 -0.002672736 0.004923044 0.002223492 0.003991810 -0.002364428 -0.003596976 0.003887387 -0.005069353 -0.001538733 0.003350399 -0.003874254 -0.005471558 -0.000473209 0.007209348 -0.003896191 -0.007735584 0.000772194 0.042631502 0.011987452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.162250845959 -613.162363664736 -0.000112818778 -613.162363466378 0.000000198359 -613.162303395111 0.000060071267 -613.162302446654 0.000000948456 -613.162303705337 -0.000001258682 -613.162303695024 0.000000010313 -613.162303710175 -0.000000015151 -613.162303710596 -0.000000000421 -613.162303710812 -0.000000000216 -613.162303710824 -0.000000000011 -613.162303711 11 6.102411092191e+02 -3.067794424913e+03 1.025809736518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832342 -18.793352 -18.793341 -10.053776 -10.051090 -9.962800 -9.953931 -9.928630 -9.926848 -9.925590 -9.912501 -9.910198 -9.902884 -1.042937 -1.000952 -0.959256 -0.805862 -0.742557 -0.716438 -0.666906 -0.634503 -0.619417 -0.591084 -0.555948 -0.507544 -0.489995 -0.453976 -0.441365 -0.432687 -0.420371 -0.412104 -0.403693 -0.396335 -0.386778 -0.383138 -0.370242 -0.362052 -0.358059 -0.348832 -0.338719 -0.336032 -0.332000 -0.318509 -0.297147 -0.292297 -0.260912 -0.243119 -0.222360 -0.089312 -0.062941 -0.027913 0.038194 0.067182 0.069522 0.083576 0.089633 0.104722 0.105436 0.111476 0.121378 0.131217 0.135061 0.145757 0.150211 0.153275 0.161007 0.162742 0.175615 0.176881 0.189508 0.201873 0.215447 0.222592 0.231846 0.237121 0.242121 0.252727 0.259846 0.275392 0.283611 0.296670 0.303830 0.320555 0.331813 0.347094 0.353514 0.356676 0.371669 0.394835 0.404217 0.408709 0.419890 0.423852 0.442317 0.456575 0.464448 0.477040 0.491087 0.505295 0.512298 0.520572 0.542924 0.566824 0.575640 0.593218 0.644761 0.666520 0.699529 0.708712 0.753235 0.755195 0.803950 0.822942 0.831918 0.851878 0.862013 0.871365 0.888654 0.911624 0.948942 0.964924 0.993488 0.995840 1.006400 1.055023 1.059592 1.076462 1.092650 1.107359 1.110466 1.131913 1.157092 1.198702 1.220147 1.267413 1.284125 1.384407 1.479963 1.640164 1.673610 1.723862 22.334645 22.417965 22.459645 22.550275 22.588643 22.608664 22.634974 22.650623 22.675246 22.724552 41.480653 41.508476 41.531312 29.114626 29.116283 29.116492 15.956046 15.955175 15.957826 15.955763 15.956677 15.957142 15.956290 15.955786 15.956021 15.956091 2.460808 2.703231 2.829284 1.445620 1.510550 1.507296 1.424971 1.449865 1.884540 1.592827 1.609137 1.499396 1.215196 1.349577 1.344904 1.325592 1.956383 1.518597 1.489209 2.065452 1.289643 1.395905 1.394438 1.313544 1.410623 1.255495 1.443070 1.331223 1.741940 1.593166 1.481563 2.451718 2.236840 2.517657 1.171078 2.215007 2.351841 1.399721 2.105468 1.416923 1.314921 1.539166 1.323242 1.606009 1.224128 1.296397 1.402039 1.455983 1.274213 1.037663 1.403995 1.143815 1.379048 1.428095 1.541463 1.376463 1.402424 1.249378 1.578975 1.469730 1.483245 1.600744 1.743856 1.388390 1.396827 1.718688 1.619356 2.085186 1.495812 1.905244 1.662707 1.987126 1.636668 1.886055 2.207515 1.653851 1.886402 1.933054 1.782387 2.055785 1.849022 1.896917 2.500412 1.853624 2.965092 2.634706 2.389168 2.322079 2.524085 1.860071 2.181709 2.731949 2.238798 2.174037 2.499292 2.268619 2.616796 2.559869 2.496460 2.598524 2.545403 2.728057 2.777391 2.865915 2.872525 2.728782 2.915615 3.108427 3.057859 3.123695 2.916662 2.721017 2.713737 2.779214 2.766390 3.091809 2.639389 2.685245 2.668933 2.694172 2.855355 2.809210 2.716861 2.951367 3.037893 5.036437 5.147044 5.403160 57.410289 57.400631 57.405069 57.409282 57.403569 57.405270 57.383090 57.395543 57.388540 57.388689 105.849196 105.843930 105.838561 6.102411092191D+02 PT1400.300S Wed Aug 9 09:09:26 2017 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.130504 -0.157615 -0.151647 0.191585 -0.333958 -0.488284 -0.550301 -0.771157 0.146606 0.449103 0.158753 -0.426092 -0.816591 0.294156 0.244475 0.242256 0.223639 0.253906 0.235140 0.223826 0.245599 0.231428 0.231863 0.221486 0.232329 0.00000 -9.96280 -9.95393 -9.92863 -9.92685 -9.92559 -9.91250 -9.91020 -9.90288 -1.04294 -1.00095 -0.95926 -0.80586 -0.74256 -0.71644 -0.66691 -0.63450 -0.61942 -0.59108 -0.55595 -0.50754 -0.49000 -0.45398 -0.44136 -0.43269 -0.42037 -0.41210 -0.40369 -0.39633 -0.38678 -0.38314 -0.37024 -0.36205 -0.35806 -0.34883 -0.33872 -0.33603 -0.33200 -0.31851 -0.29715 -0.29230 -0.26091 -0.24312 -0.22236 -0.08931 -0.06294 -0.02791 0.03819 0.06718 0.06952 0.08358 0.08963 0.10472 0.10544 0.11148 0.12138 0.13122 0.13506 0.14576 0.15021 0.15328 0.16101 0.16274 0.17562 0.17688 0.18951 0.20187 0.21545 0.22259 0.23185 0.23712 0.24212 0.25273 0.25985 0.27539 0.28361 0.29667 0.30383 0.32055 0.33181 0.34709 0.35351 0.35668 0.37167 0.39483 0.40422 0.40871 0.41989 0.42385 0.44232 0.45657 0.46445 0.47704 0.49109 0.50530 0.51230 0.52057 0.54292 0.56682 0.57564 0.59322 0.64476 0.66652 0.69953 0.70871 0.75323 0.75520 0.80395 0.82294 0.83192 0.85188 0.86201 0.87136 0.88865 0.91162 0.94894 0.96492 0.99349 0.99584 1.00640 1.05502 1.05959 1.07646 1.09265 1.10736 1.11047 1.13191 1.15709 1.19870 1.22015 1.26741 1.28412 1.38441 1.47996 1.64016 1.67361 1.72386 22.33464 22.41796 22.45964 22.55028 22.58864 22.60866 22.63497 22.65062 22.67525 22.72455 41.48065 41.50848 41.53131 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13253 0.85908 0.96627 0.89134 1.12700 1.05252 1.20294 0.30086 0.22229 0.44514 1.13256 0.85908 0.98427 0.84640 1.12549 1.22097 1.02280 0.24623 0.36438 0.35215 1.13256 0.85909 0.98490 0.84228 1.22428 1.06605 1.07893 0.39979 0.20750 0.35709 1.17435 0.81395 0.72495 0.54148 0.83653 0.87651 0.87208 0.00684 0.00939 -0.02464 1.17428 0.81401 0.72136 0.63049 0.89279 0.84410 0.90446 0.11865 0.03152 0.14528 1.17427 0.81413 0.72261 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-0.468639 -0.547782 -0.753996 0.155897 0.432140 0.161779 -0.399279 -0.809819 0.279928 0.245789 0.235087 0.222562 0.253550 0.236551 0.219705 0.245306 0.223827 0.231079 0.220405 0.231028 0.00000 -1.77204233e+00 1.09217500e+00 8.79914949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5041 2.7760 2.2365 5.7441 -85.9108 -85.3075 -72.1242 0.1661 3.0709 -4.0498 -4.7966 -4.1933 8.9899 0.1661 3.0709 -4.0498 -47.5781 20.5568 -4.0382 -3.8451 -13.7154 6.3658 6.2470 -1.5700 1.2294 1.0938 -1835.1728 -927.4336 -340.9455 -32.9110 30.2805 19.9323 -27.9614 1.3676 -12.5742 -444.9766 -336.8387 -195.8194 -9.8677 13.7462 -4.7569 0 -613.1623037 9.565E-9 3.803E-5 -3.5661459,-3.1176486,6.6837946,0.1234981,2.2831317,-3.0109271 C01 [X(C10H12O3)] -1.7720423 1.092175 0.8799149 @ 0.000097697 -0.000065679 -0.000083414 -0.000046689 -0.000011596 0.000018004 -0.000007380 0.000038434 -0.000009232 0.000007048 -0.000120766 0.000013031 0.000091418 0.000125499 0.000015407 -0.000036850 0.000035838 -0.000027772 -0.000073810 -0.000044343 0.000004199 0.000015345 0.000005610 0.000026346 0.000011309 0.000072777 -0.000003464 -0.000030043 0.000015128 -0.000006408 -0.000073803 -0.000070962 0.000053729 0.000049251 -0.000040264 0.000023066 0.000010245 0.000030681 -0.000002968 -0.000021812 -0.000002578 -0.000015017 -0.000010113 0.000031988 0.000002218 -0.000002634 0.000007898 0.000022812 0.000003444 -0.000032374 -0.000018273 0.000005321 0.000012370 -0.000031872 0.000008574 0.000002353 0.000015744 -0.000009245 -0.000007800 0.000010525 0.000003964 -0.000012278 0.000013911 0.000003858 -0.000000352 -0.000015444 0.000003127 0.000001369 -0.000004299 -0.000001631 0.000017231 -0.000007922 0.000003408 0.000011817 0.000007094 168.10519999999997 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000111990 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7674.inp" -scrdir="/scratch/" chk=000111990-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000111990 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000039 0.019370 0.005542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.5812989616 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341773 0.000000 2.341117 4.624767 0.000000 2.424743 2.518041 3.605846 0.000000 2.408277 3.590470 2.514914 1.559387 0.000000 3.168358 3.276540 4.078009 1.571633 2.570372 0.000000 3.777024 5.009535 3.072299 2.647863 1.541033 3.029726 0.000000 3.734967 3.042756 4.971873 1.538190 2.600338 2.566731 3.397829 0.000000 1.456177 1.231813 3.526630 1.535278 2.402640 2.483210 3.825557 2.554942 0.000000 4.460978 5.389715 3.987314 2.966176 2.583395 2.546816 1.520481 3.660979 4.296531 0.000000 1.448710 3.522703 1.232233 2.421086 1.531442 3.122757 2.593992 3.787376 2.362850 3.501031 0.000000 4.230949 4.734673 4.370505 2.573230 2.908101 1.516295 2.521646 3.311520 3.809193 1.359173 3.679738 0.000000 5.891115 6.903291 5.035806 4.465317 3.950934 3.948482 2.564925 4.987794 5.809971 1.515522 4.800965 2.521894 0.000000 2.810204 3.795080 2.986003 2.168315 1.111518 3.508072 2.167312 2.694436 2.762811 3.450070 2.103761 3.891942 4.686941 0.000000 2.826203 3.262697 3.744844 2.217229 2.975476 1.110891 3.541169 3.485231 2.512909 3.119619 2.957931 2.152335 4.454108 3.979374 0.000000 3.896144 3.318936 5.124387 2.186213 3.504017 1.105895 3.993367 2.633007 2.905374 3.375047 4.112127 2.166540 4.649407 4.304316 1.767002 0.000000 4.570329 5.574255 3.935520 3.199679 2.177625 3.791033 1.108933 3.480420 4.464196 2.146829 3.442861 3.223665 2.800243 2.308797 4.478045 4.609833 0.000000 4.020471 5.661725 2.624626 3.509893 2.164422 3.818855 1.109461 4.429291 4.435296 2.161431 2.626689 3.260478 2.794278 2.688588 4.077140 4.864606 1.765643 0.000000 4.556869 4.088990 5.420404 2.179427 2.943764 2.766034 3.217786 1.103875 3.504292 3.228405 4.332526 3.001657 4.346260 3.116995 3.837704 2.807793 3.104390 4.321432 0.000000 3.926333 3.285513 5.122010 2.199170 2.802309 3.538606 3.715382 1.105123 2.877879 4.335429 3.969271 4.237891 5.609366 2.435007 4.361386 3.705140 3.588922 4.662027 1.792636 0.000000 4.157142 2.815605 5.740645 2.183218 3.542025 2.853532 4.405707 1.103608 2.766054 4.465346 4.521806 3.827750 5.786302 3.686661 3.688168 2.494437 4.555060 5.430998 1.791182 1.784475 0.000000 5.164063 5.491495 5.313275 3.540213 4.005941 2.229880 3.515752 4.116228 4.693007 2.124405 4.697847 1.098451 2.729843 4.983099 2.695160 2.470109 4.135810 4.168990 3.688625 5.117933 4.447194 0.000000 6.522526 7.346435 5.842197 4.998788 4.761212 4.175074 3.519255 5.466337 6.336809 2.180706 5.568447 2.658986 1.103242 5.577295 4.647645 4.688538 3.800729 3.815416 4.762775 6.222771 6.113532 2.398847 0.000000 6.472396 7.378745 5.629644 4.868115 4.287353 4.605634 2.833423 5.106800 6.301558 2.177944 5.345306 3.261855 1.108219 4.803809 5.269074 5.237707 2.614847 3.133089 4.325780 5.589152 5.963143 3.519377 1.789277 0.000000 6.074991 7.409287 4.810095 5.050570 4.279317 4.578582 2.852424 5.773575 6.251243 2.173559 4.853553 3.247005 1.107855 5.009995 4.877568 5.406009 3.194176 2.629878 5.249088 6.323479 6.623582 3.492540 1.788907 1.776761 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,6,7,10,5,11,9,4,3,2,1/CRV:3.3,6.3,8.3,9.3,11.1,12.1/rA:25OO1O1CCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s4;s7;s1s3s5;s6s10;s10;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2434636 0.6879457 0.5306949 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= 5253 NPrTT= 26874 LenC2= 5010 LenP2D= 17736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.59D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.812055026810 -612.895811317116 -0.083756290307 -612.963068386561 -0.067257069445 -612.406080611606 0.556987774955 -613.131020265442 -0.724939653837 -613.158984536747 -0.027964271304 -613.162184687426 -0.003200150679 -613.162317375761 -0.000132688336 -613.162331056813 -0.000013681051 -613.162333813522 -0.000002756709 -613.162282764916 0.000051048605 -613.162282397288 0.000000367628 -613.162282979015 -0.000000581726 -613.162282990038 -0.000000011024 -613.162283022476 -0.000000032438 -613.162283023355 -0.000000000879 -613.162283023399 -0.000000000044 -613.162283023438 -0.000000000039 -613.162283023 18 6.102412511586e+02 -3.067794616547e+03 1.025809783403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 1.49D+02 5.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 6.17D+01 2.00D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.12D-01 6.88D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.03D-04 9.91D-04. 46 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.01D-08 1.53D-05. 6 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.05D-12 9.25D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 3.81D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.618 13.296 110.899 5.640 5.645 87.875 206.192 47.524 215.366 21.176 18.068 157.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1038.700S Wed Aug 9 09:14:35 2017 -18.83234 -18.79335 -18.79334 -10.05378 -10.05109 -9.96280 -9.95393 -9.92863 -9.92685 -9.92559 -9.91250 -9.91020 -9.90288 -1.04294 -1.00095 -0.95926 -0.80586 -0.74256 -0.71644 -0.66691 -0.63450 -0.61942 -0.59108 -0.55595 -0.50754 -0.48999 -0.45398 -0.44136 -0.43269 -0.42037 -0.41210 -0.40369 -0.39634 -0.38678 -0.38314 -0.37024 -0.36205 -0.35806 -0.34883 -0.33872 -0.33603 -0.33200 -0.31851 -0.29715 -0.29230 -0.26091 -0.24312 -0.22236 -0.08931 -0.06294 -0.02791 0.03820 0.06718 0.06953 0.08358 0.08963 0.10472 0.10544 0.11148 0.12138 0.13122 0.13506 0.14577 0.15021 0.15328 0.16101 0.16274 0.17562 0.17688 0.18951 0.20187 0.21545 0.22259 0.23185 0.23712 0.24212 0.25273 0.25986 0.27540 0.28361 0.29668 0.30384 0.32055 0.33183 0.34710 0.35352 0.35668 0.37167 0.39484 0.40422 0.40871 0.41989 0.42385 0.44233 0.45658 0.46446 0.47704 0.49109 0.50531 0.51230 0.52057 0.54292 0.56682 0.57564 0.59322 0.64476 0.66652 0.69953 0.70872 0.75324 0.75519 0.80395 0.82294 0.83192 0.85187 0.86201 0.87136 0.88865 0.91163 0.94894 0.96492 0.99349 0.99584 1.00640 1.05503 1.05960 1.07646 1.09265 1.10735 1.11047 1.13192 1.15709 1.19870 1.22014 1.26742 1.28413 1.38441 1.47997 1.64016 1.67361 1.72386 22.33465 22.41797 22.45965 22.55028 22.58865 22.60867 22.63498 22.65063 22.67525 22.72456 41.48065 41.50847 41.53131 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.199937 -0.154317 -0.152441 0.168557 -0.276843 -0.468510 -0.547807 -0.754046 0.155883 0.432088 0.161717 -0.399309 -0.809788 0.279916 0.245754 0.235068 0.222559 0.253551 0.236554 0.219711 0.245311 0.223823 0.231080 0.220402 0.231024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.199937 -0.154317 -0.152441 0.168557 0.003074 0.012313 -0.071698 -0.052471 0.155883 0.432088 0.161717 -0.175485 -0.127283 0.00000 1.77658247e+00 -1.12780950e+00 8.23795166e-01 1.24618064e+02 1.32959290e+01 1.10899136e+02 5.63976820e+00 5.64456916e+00 8.78748128e+01 -15.9886 -6.4332 0.0004 0.0006 0.0007 5.9419 48.5546 74.0751 139.1455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4860 74.0564 139.1450 152.9621 181.3543 205.8160 224.2623 239.5029 252.8742 307.0951 320.2633 344.9760 410.4557 434.5827 472.2808 517.9950 582.3666 596.3434 646.6590 671.8078 695.9778 745.4092 780.2623 809.7045 823.4375 871.8872 886.9408 914.6583 946.5367 982.3817 991.0399 1054.6512 1069.0792 1073.0491 1105.0285 1122.9861 1150.7137 1175.4366 1191.8806 1220.2517 1248.5586 1283.3973 1306.8785 1321.1568 1329.9147 1373.0930 1393.5040 1398.4914 1456.9223 1460.9920 1463.4235 1471.9983 1474.3705 1479.6848 1701.1743 1707.0374 1770.3532 2957.2731 2958.9135 2963.0271 2972.3691 2989.7145 3008.4875 3032.4020 3034.9282 3085.0916 3085.7371 3096.6837 3111.2318 3.2969 4.9847 12.4836 1.3669 2.1245 1.1561 2.3387 2.7598 2.7084 3.1584 3.2552 3.5566 2.5447 3.6187 5.5962 5.1349 10.4374 4.7474 5.1176 4.9722 7.9751 4.4255 1.5928 4.8394 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