Gaussian 09 GINC-KIMIK2159 CBGUSER 000156401 EM64L-G09RevD.01 31-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 188.13789999999995 0 1 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7844.inp" -scrdir="/scratch/" chk=000156401.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 000156401 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 3 24 5 29 4 5 7 6 9 16 17 8 18 19 20 21 10 12 11 22 11 13 23 14 25 15 26 15 27 28 1.4472 0.9724 1.4251 0.972 1.4917 1.5542 1.5492 1.3952 1.3919 1.0953 1.095 1.4045 1.0883 1.0968 1.0948 1.0963 1.4152 1.4044 1.3952 1.0859 1.4045 1.4043 1.0881 1.3951 1.0881 1.3952 1.0881 1.3918 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 16 4 4 8 3 3 3 19 19 20 6 6 10 4 4 11 8 8 11 9 9 10 8 8 14 10 10 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 29 4 5 7 5 7 7 6 9 9 3 16 17 16 17 17 8 18 18 19 20 21 20 21 21 10 12 12 11 22 22 11 13 13 10 23 23 14 25 25 15 26 26 15 27 27 14 28 28 108.2203 107.7449 111.8287 105.8389 105.3035 113.3507 111.3813 108.6732 119.9894 119.9684 120.0421 109.3822 106.7367 108.7251 110.8018 112.7564 108.2381 120.6894 120.1166 119.1933 110.5815 112.4409 110.9793 108.1932 106.4458 107.9622 119.2664 121.4609 119.2727 120.0389 122.218 117.7429 119.2826 119.2759 121.4415 120.6805 118.8196 120.4999 120.6842 120.5462 118.7696 120.6875 120.5323 118.7801 120.0474 119.9458 120.0068 120.0323 119.9557 120.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 29 29 29 1 1 5 5 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 4 4 18 18 6 6 12 12 6 6 10 10 4 4 22 22 8 8 13 13 8 8 11 11 8 8 25 25 10 10 26 26 12 12 27 27 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 7 3 16 17 6 9 6 9 6 9 2 16 17 2 16 17 2 16 17 19 20 21 19 20 21 19 20 21 8 18 8 18 11 22 11 22 10 12 10 12 11 13 11 13 14 25 14 25 10 23 10 23 9 23 9 23 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -179.9836 -56.1032 58.9002 -69.0158 171.0557 54.5038 -177.4735 2.4792 62.9774 -117.0699 -59.9471 120.0055 -61.401 55.9999 177.4937 61.5191 178.92 -59.5862 -174.074 -56.6732 64.8206 64.253 -174.688 -53.643 -57.1551 63.9039 -175.0511 177.2801 -61.6609 59.3841 179.9761 -0.3249 0.0235 179.7224 -179.9692 0.1728 -0.0165 -179.8746 -0.0093 179.9991 -179.7111 0.2974 -0.0114 -179.991 179.9803 0.0007 -179.9922 -0.0045 0.0163 -179.996 -0.0044 -179.962 179.8599 -0.0977 0.0183 179.9751 179.9975 -0.0457 -0.0229 179.9946 179.998 0.0154 -0.0113 179.9884 -179.9992 0.0005 0.0282 -179.9892 -179.989 -0.0064 -0.011 -179.9936 179.9893 0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6514 LenP2D= 22215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.30D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00224 0.00529 0.00695 0.01555 0.01684 0.01972 0.01996 0.02003 0.02077 0.02091 0.02094 0.02095 0.02102 0.02114 0.02151 0.02165 0.02169 0.02180 0.02215 0.04878 0.05455 0.05511 0.05656 0.05889 0.06786 0.07508 0.10849 0.13567 0.14611 0.15544 0.15758 0.15967 0.16000 0.16002 0.16013 0.16037 0.16065 0.16134 0.16359 0.17078 0.18572 0.18783 0.22000 0.22085 0.22460 0.22820 0.23107 0.24266 0.24760 0.26239 0.28526 0.29866 0.32964 0.33714 0.34061 0.34169 0.34222 0.34433 0.35033 0.35036 0.35040 0.35101 0.35264 0.35315 0.35423 0.37930 0.39556 0.41410 0.41835 0.42179 0.43744 0.44400 0.45662 0.45803 0.46126 0.46361 0.46651 0.49527 0.53182 0.54343 RFO step: Lambda=-2.49023583D-08. 1 2 0.00155797 0.00000097 0.00000061 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.79511 1.88388 2.78624 1.87754 2.92051 2.92872 2.90821 2.64977 2.71422 2.08158 2.09352 2.71156 2.07515 2.08455 2.08695 2.08667 2.73701 2.71140 2.63496 2.06756 2.71001 2.70990 2.07271 2.63987 2.07284 2.63968 2.07241 2.70621 2.07024 2.07022 1.85130 1.88921 1.91916 1.86220 1.84468 1.94782 1.93868 1.94679 2.13502 2.07400 2.07355 1.92105 1.82813 1.94443 1.90176 1.95914 1.90427 2.12240 2.10698 2.05364 1.91257 1.93968 1.92098 1.89079 1.88886 1.91002 2.07783 2.13011 2.07525 2.11076 2.05624 2.11616 2.06788 2.07896 2.13635 2.11393 2.09529 2.07397 2.10754 2.07700 2.09865 2.10703 2.07550 2.10066 2.09962 2.09717 2.08639 2.09797 2.09864 2.08657 -1.38238 0.73276 2.80702 -1.17280 3.06847 1.01209 2.75845 -0.42095 0.69547 -2.48393 -1.48899 1.61479 -1.01475 0.98072 3.09197 1.08204 3.07751 -1.09442 -3.02119 -1.02572 1.08553 1.02109 3.11025 -1.05412 -1.05984 1.02933 -3.13505 3.03830 -1.15572 0.96309 3.11095 -0.01083 0.00716 -3.11462 -3.10924 0.03986 -0.00410 -3.13819 -0.00401 3.13873 3.11836 -0.02209 -0.00223 3.14068 3.13826 -0.00201 -3.14156 0.00087 0.00117 -3.13959 -0.00213 3.14042 3.13170 -0.00893 0.00524 -3.13729 -3.13771 0.00294 0.00137 -3.14088 -3.13885 0.00208 0.00036 -3.14076 3.14110 -0.00001 0.00016 3.14094 -3.14077 0.00002 -0.00104 3.14136 3.14008 -0.00071 0.00001 0.00002 -0.00007 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00001 0.00004 -0.00010 -0.00016 -0.00012 -0.00028 -0.00033 -0.00001 -0.00005 0.00030 0.00045 0.00004 0.00019 -0.00002 -0.00007 0.00002 -0.00002 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00005 -0.00001 -0.00020 -0.00016 0.00002 -0.00002 0.00007 0.00003 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00008 0.00002 -0.00015 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00007 0.00004 -0.00010 -0.00007 0.00000 0.00009 0.00003 0.00007 -0.00002 -0.00005 0.00010 0.00002 0.00012 -0.00008 -0.00008 -0.00007 0.00002 0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00038 0.00034 0.00029 -0.00005 -0.00001 0.00001 -0.00027 -0.00026 -0.00017 -0.00016 -0.00028 -0.00027 -0.00026 -0.00024 -0.00043 -0.00028 -0.00025 -0.00045 -0.00014 -0.00011 -0.00031 0.00021 0.00025 0.00022 0.00015 0.00020 0.00016 0.00006 0.00011 0.00007 0.00008 0.00016 0.00007 0.00015 -0.00008 0.00004 -0.00007 0.00005 -0.00004 0.00000 -0.00011 -0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00003 0.00003 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00007 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00009 0.00001 -0.00017 0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00009 -0.00004 -0.00008 0.00019 -0.00002 0.00003 0.00017 -0.00013 -0.00005 0.00006 0.00006 0.00005 -0.00010 0.00002 -0.00009 0.00002 0.00004 -0.00006 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00073 0.00087 0.00084 0.00026 0.00032 0.00037 -0.00176 -0.00201 -0.00176 -0.00202 -0.00192 -0.00218 -0.00098 -0.00093 -0.00109 -0.00101 -0.00096 -0.00112 -0.00087 -0.00082 -0.00099 0.00005 0.00003 0.00004 0.00021 0.00019 0.00020 -0.00004 -0.00006 -0.00005 -0.00019 -0.00017 0.00007 0.00009 0.00022 0.00048 -0.00002 0.00024 -0.00006 -0.00007 -0.00009 -0.00009 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00030 -0.00025 0.00003 -0.00002 0.00006 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.79520 1.88389 2.78607 1.87754 2.92057 2.92867 2.90820 2.64981 2.71424 2.08157 2.09353 2.71157 2.07515 2.08456 2.08695 2.08667 2.73702 2.71141 2.63494 2.06756 2.71000 2.70991 2.07271 2.63986 2.07285 2.63967 2.07241 2.70622 2.07024 2.07022 1.85129 1.88918 1.91907 1.86215 1.84460 1.94801 1.93866 1.94681 2.13520 2.07387 2.07350 1.92110 1.82819 1.94448 1.90166 1.95916 1.90418 2.12242 2.10701 2.05359 1.91257 1.93963 1.92099 1.89079 1.88886 1.91004 2.07783 2.13012 2.07524 2.11079 2.05617 2.11620 2.06786 2.07896 2.13637 2.11394 2.09529 2.07395 2.10754 2.07697 2.09867 2.10703 2.07548 2.10067 2.09962 2.09718 2.08638 2.09797 2.09866 2.08656 -1.38165 0.73363 2.80786 -1.17254 3.06879 1.01246 2.75669 -0.42296 0.69371 -2.48595 -1.49091 1.61262 -1.01573 0.97979 3.09088 1.08104 3.07656 -1.09554 -3.02206 -1.02654 1.08454 1.02113 3.11028 -1.05409 -1.05963 1.02952 -3.13485 3.03826 -1.15578 0.96304 3.11076 -0.01100 0.00722 -3.11453 -3.10902 0.04034 -0.00413 -3.13795 -0.00407 3.13866 3.11827 -0.02218 -0.00221 3.14067 3.13828 -0.00203 -3.14154 0.00088 0.00118 -3.13958 -0.00215 3.14045 3.13141 -0.00918 0.00527 -3.13731 -3.13765 0.00295 0.00137 -3.14088 -3.13889 0.00206 0.00036 -3.14076 3.14111 0.00000 0.00017 3.14094 -3.14076 0.00001 -0.00105 3.14136 3.14006 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.006832 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.921697e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 3 24 5 29 4 5 7 6 9 16 17 8 18 19 20 21 10 12 11 22 11 13 23 14 25 15 26 15 27 28 1.4791 0.9969 1.4744 0.9936 1.5455 1.5498 1.539 1.4022 1.4363 1.1015 1.1078 1.4349 1.0981 1.1031 1.1044 1.1042 1.4484 1.4348 1.3944 1.0941 1.4341 1.434 1.0968 1.397 1.0969 1.3969 1.0967 1.4321 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 16 4 4 8 3 3 3 19 19 20 6 6 10 4 4 11 8 8 11 9 9 10 8 8 14 10 10 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 29 4 5 7 5 7 7 6 9 9 3 16 17 16 17 17 8 18 18 19 20 21 20 21 21 10 12 12 11 22 22 11 13 13 10 23 23 14 25 25 15 26 26 15 27 27 14 28 28 106.0716 108.2436 109.9599 106.6959 105.6926 111.6021 111.078 111.5426 122.3279 118.8316 118.8059 110.0679 104.744 111.4076 108.963 112.2502 109.1064 121.6048 120.7208 117.6651 109.582 111.1352 110.0641 108.3342 108.2235 109.436 119.0506 122.0461 118.9032 120.9375 117.814 121.2471 118.4806 119.1156 122.4037 121.1191 120.0513 118.8296 120.7529 119.0032 120.2439 120.7237 118.9176 120.3587 120.2996 120.1589 119.5415 120.2049 120.2435 119.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 29 29 29 1 1 5 5 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 4 4 18 18 6 6 12 12 6 6 10 10 4 4 22 22 8 8 13 13 8 8 11 11 8 8 25 25 10 10 26 26 12 12 27 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 7 3 16 17 6 9 6 9 6 9 2 16 17 2 16 17 2 16 17 19 20 21 19 20 21 19 20 21 8 18 8 18 11 22 11 22 10 12 10 12 11 13 11 13 14 25 14 25 10 23 10 23 9 23 9 23 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -79.2046 41.984 160.8305 -67.1967 175.8104 57.9885 158.0476 -24.1185 39.8477 -142.3185 -85.3129 92.5209 -58.1409 56.1911 177.1569 61.9965 176.3285 -62.7057 -173.1015 -58.7695 62.1963 58.5039 178.2043 -60.3968 -60.7243 58.9761 -179.625 174.0818 -66.2179 55.1811 178.2446 -0.6205 0.4102 -178.4549 -178.1462 2.2838 -0.2351 -179.8051 -0.2296 179.8358 178.6688 -1.2658 -0.1275 179.9479 179.8092 -0.1154 -179.9983 0.0497 0.067 -179.885 -0.1218 179.933 179.4333 -0.5119 0.3005 -179.7536 -179.7775 0.1684 0.0785 -179.9593 -179.843 0.1192 0.0204 -179.9522 179.9719 -0.0008 0.0091 179.9625 -179.9526 0.0009 -0.0597 179.9865 179.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.796515 0.000000 1.447209 2.432379 0.000000 2.434114 2.963576 1.491675 0.000000 2.395371 1.425062 1.554216 2.545290 0.000000 3.734455 3.651155 2.500427 1.395186 3.130162 0.000000 2.382799 3.775176 1.549153 2.511953 2.521353 3.062472 0.000000 4.864796 4.701366 3.796678 2.432978 4.435071 1.404496 4.370544 0.000000 2.729091 3.588467 2.497313 1.391855 3.593401 2.414161 3.584183 2.808833 0.000000 5.021346 5.124793 4.300311 2.808636 5.119584 2.432848 5.074211 1.415187 2.432926 0.000000 4.122896 4.640378 3.780209 2.414166 4.763278 2.788775 4.740953 2.433060 1.395236 1.404510 0.000000 6.145797 5.720562 4.950455 3.724081 5.392799 2.450243 5.316169 1.404355 4.213116 2.432804 3.712199 0.000000 6.389043 6.397103 5.704560 4.212893 6.478377 3.712055 6.430934 2.432820 3.723891 1.404327 2.449998 2.788607 0.000000 7.296221 6.877024 6.202792 4.865630 6.691190 3.723976 6.618682 2.432710 5.060781 2.808471 4.212911 1.395091 2.413987 0.000000 7.399908 7.168426 6.518173 5.060836 7.155795 4.213056 7.095407 2.808633 4.865684 2.432812 3.723937 2.414084 1.395191 1.391787 0.000000 2.619067 2.032082 2.196423 3.485831 1.095266 4.134156 2.738726 5.480635 4.473420 6.166678 5.730656 6.412191 7.540618 7.736812 8.229104 0.000000 3.375932 2.057096 2.220618 2.845135 1.094976 2.910252 2.834073 4.178415 4.077827 5.112190 5.056441 4.890575 6.404062 6.226589 6.877744 1.774614 0.000000 4.121365 3.786125 2.709638 2.157476 2.997118 1.088309 2.916538 2.155952 3.400859 3.416805 3.877076 2.679774 4.585469 4.069694 4.844957 3.894070 2.451340 0.000000 2.669219 4.601616 2.190345 2.753159 3.486995 3.353478 1.096848 4.463407 3.530861 4.989139 4.586894 5.446266 6.281212 6.644548 7.002806 3.745612 3.849538 3.416288 0.000000 3.362044 4.142494 2.212088 2.832205 2.802160 2.855908 1.094810 4.135991 4.093427 5.097805 5.065432 4.829586 6.389426 6.175987 6.846808 3.106604 2.674827 2.358572 1.775258 0.000000 2.588734 4.046420 2.194998 3.462391 2.762387 4.095542 1.096347 5.437685 4.455571 6.128953 5.703629 6.363200 7.499665 7.686632 8.182281 2.524726 3.184455 3.855659 1.756684 1.772259 0.000000 2.367267 3.708509 2.741499 2.174424 3.848097 3.412765 3.865999 3.894157 1.085922 3.399309 2.129906 5.298232 4.578104 6.110857 5.813303 4.552234 4.564565 4.318260 3.749613 4.600313 4.548800 0.000000 4.715699 5.368520 4.639716 3.391738 5.639844 3.876665 5.628738 3.425472 2.143408 2.169741 1.088068 4.598381 2.701879 4.863080 4.091528 6.559691 6.030246 4.964957 5.381649 6.051272 6.536768 2.425258 0.000000 0.972415 3.037401 1.979910 3.262797 2.506183 4.457906 2.515196 5.684788 3.696726 5.948647 5.091606 6.904201 7.329110 8.114190 8.298241 2.298742 3.520889 4.663075 2.927329 3.511521 2.288877 3.309948 5.682992 0.000000 6.410369 5.830517 5.082239 4.092605 5.340603 2.703001 5.255081 2.170088 4.864061 3.425562 4.598932 1.088064 3.876479 2.142734 3.391281 6.283945 4.656019 2.473047 5.504538 4.574313 6.233362 5.940040 5.557215 7.061115 0.000000 6.820372 6.970394 6.334850 4.863548 7.173614 4.598598 7.136185 3.425501 4.092041 2.169936 2.702374 3.876507 1.088088 3.391325 2.142956 8.216644 7.218533 5.546347 6.908580 7.216302 8.179103 4.756116 2.496971 7.786013 4.964229 0.000000 8.264256 7.723480 7.101297 5.831540 7.495031 4.601055 7.417301 3.414833 6.120147 3.894631 5.299062 2.153795 3.398513 1.086160 2.151471 8.516145 6.919663 4.762254 7.471542 6.860647 8.463519 7.179448 5.933499 9.046712 2.460988 4.284940 0.000000 8.426729 8.181639 7.587552 6.120146 8.223738 5.299154 8.164324 3.894740 5.831540 3.414930 4.600971 3.398535 2.153945 2.151482 1.086106 9.301557 7.941964 5.914768 8.032941 7.913435 9.253901 6.724997 4.785764 9.339172 4.284773 2.461409 2.478229 0.000000 3.219885 0.971971 2.653115 2.657481 1.954441 3.152061 4.069496 4.003230 3.190067 4.380652 4.021677 4.993355 5.582869 6.069911 6.321119 2.832594 2.261440 3.420796 4.809275 4.321009 4.560456 3.506062 4.768359 3.688424 5.189049 6.166295 6.920810 7.310242 0.000000 1.3730091 0.3481168 0.3257783 -9.91349 -9.91104 -9.90679 -9.90476 -9.90426 -9.90385 -9.90342 -9.90223 -9.89798 -9.89097 -0.95351 -0.92979 -0.81155 -0.76444 -0.72052 -0.70492 -0.67627 -0.65033 -0.62216 -0.59358 -0.56275 -0.54957 -0.52980 -0.48104 -0.46634 -0.45597 -0.44486 -0.42348 -0.41479 -0.40828 -0.40362 -0.38322 -0.37677 -0.37257 -0.36344 -0.35704 -0.34761 -0.34237 -0.32931 -0.30000 -0.29655 -0.29383 -0.27793 -0.27384 -0.26202 -0.22940 -0.22264 -0.20912 -0.19286 -0.07501 -0.03678 -0.01198 0.04111 0.05027 0.05897 0.09120 0.09816 0.10964 0.11647 0.12310 0.12785 0.13147 0.13467 0.13533 0.14139 0.15192 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13227 0.85949 0.93918 0.92016 0.98986 1.11544 1.35883 0.21019 0.39488 0.53032 1.13229 0.85952 0.94531 0.89035 1.08498 1.26489 1.11551 0.29362 0.45828 0.35826 1.17441 0.81382 0.74366 0.50341 0.86193 0.77400 0.89850 0.08772 0.03886 0.00809 1.17430 0.81385 0.75304 0.39437 0.91121 0.93946 0.77993 -0.19599 -0.25280 0.23951 1.17438 0.81413 0.74591 0.60445 0.95769 0.87684 0.77127 0.25071 0.14321 0.07204 1.17429 0.81385 0.74550 0.56933 0.92795 0.93886 0.78142 0.13822 0.25891 0.25235 1.17424 0.81422 0.72770 0.69101 0.91798 0.91796 0.88381 0.20182 0.23202 0.17024 1.17427 0.81372 0.75791 0.38913 0.93989 0.93146 0.78072 -0.10084 -0.26871 0.19496 1.17433 0.81396 0.74955 0.56651 0.94650 0.94151 0.74997 0.10208 0.17770 0.22288 1.17427 0.81376 0.75958 0.39248 0.94098 0.92951 0.78140 -0.09082 -0.28416 0.19664 1.17435 0.81393 0.75146 0.55387 0.93294 0.94047 0.75576 0.09795 0.14995 0.25110 1.17434 0.81398 0.75230 0.54054 0.92927 0.93935 0.76503 0.08687 0.19412 0.24969 1.17435 0.81398 0.75335 0.53768 0.92502 0.94557 0.75973 0.06245 0.20153 0.24560 1.17437 0.81410 0.75495 0.51399 0.93539 0.93497 0.75827 0.07015 0.05421 0.24155 1.17437 0.81411 0.75463 0.51764 0.94652 0.92316 0.75974 0.14864 -0.03165 0.24319 0.52073 0.26714 0.52252 0.28327 0.52067 0.23454 0.51008 0.23341 0.51532 0.27116 0.51514 0.28469 0.51425 0.18602 0.51971 0.23727 0.49677 0.15756 0.52067 0.23698 0.51990 0.23631 0.52052 0.24496 0.52049 0.24496 0.49581 0.15200 0.8686 -2.0250 -1.2851 2.5508 -79.7273 -81.6185 -96.0069 6.4705 9.2855 0.8185 6.0569 4.1658 -10.2226 6.4705 9.2855 0.8185 21.8954 10.0334 -2.9086 22.7409 -12.6079 -31.3844 14.2467 3.2540 2.9691 0.4567 -3042.0708 -677.9332 -454.1599 1.2781 140.7976 -17.6002 -2.6538 20.8750 -5.2413 -682.1803 -774.3601 -213.7090 0.5166 -9.3178 -7.8919 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 0 188.13789999999995 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829768 0.000000 1.479108 2.478707 0.000000 2.477274 3.000515 1.545469 0.000000 2.430394 1.474417 1.549811 2.560079 0.000000 3.772752 3.385114 2.583092 1.402201 3.011971 0.000000 2.405725 3.843420 1.538956 2.543147 2.553797 3.362061 0.000000 4.927079 4.549857 3.908123 2.476673 4.406620 1.434896 4.624847 0.000000 2.801251 3.977491 2.567557 1.436304 3.797122 2.443356 3.405455 2.846490 0.000000 5.096666 5.250983 4.418295 2.873931 5.229771 2.484953 5.154712 1.448361 2.463270 0.000000 4.180367 4.982805 3.860192 2.463012 4.949955 2.828984 4.619869 2.476945 1.394362 1.434075 0.000000 6.231871 5.431135 5.093255 3.794870 5.319524 2.510460 5.713374 1.434809 4.281098 2.482996 3.783900 0.000000 6.491404 6.552749 5.852225 4.307674 6.619934 3.790506 6.541072 2.485028 3.785001 1.434019 2.513374 2.839609 0.000000 7.379584 6.669234 6.343617 4.938373 6.660824 3.783076 6.956529 2.461702 5.123926 2.849961 4.283574 1.396957 2.452505 0.000000 7.492166 7.159795 6.666295 5.146838 7.225238 4.287761 7.315693 2.853135 4.923771 2.460569 3.784138 2.453755 1.396857 1.432063 0.000000 2.625156 2.052785 2.173654 3.503119 1.101523 4.077886 2.775422 5.488607 4.632004 6.273784 5.881547 6.395742 7.679876 7.748164 8.316131 0.000000 3.419455 2.143274 2.220244 2.864907 1.107845 2.809550 2.855576 4.176087 4.266542 5.248265 5.251084 4.840435 6.574321 6.227689 6.983732 1.799874 0.000000 4.181587 3.286666 2.813046 2.178363 2.749600 1.098124 3.434092 2.174396 3.449774 3.467482 3.926734 2.717117 4.656382 4.108216 4.908605 3.765978 2.163535 0.000000 2.625210 4.637273 2.173279 2.787029 3.503975 3.759056 1.103096 4.812666 3.194304 5.062538 4.343285 5.997070 6.386586 7.115793 7.285517 3.753950 3.880647 4.081218 0.000000 3.388742 4.240427 2.194003 2.797200 2.867534 3.152505 1.104369 4.360069 3.840250 5.101512 4.854431 5.242711 6.421129 6.504459 7.017860 3.216575 2.728307 2.996005 1.789654 0.000000 2.648908 4.092413 2.180294 3.502194 2.762406 4.333213 1.104220 5.659560 4.347994 6.221649 5.632703 6.709625 7.621654 7.990738 8.393774 2.526784 3.149190 4.264199 1.788283 1.802913 0.000000 2.384192 4.244052 2.720041 2.174059 4.068703 3.420729 3.458945 3.940220 1.094103 3.461996 2.173484 5.374950 4.683090 6.197183 5.907932 4.703538 4.747664 4.338677 3.067950 4.151468 4.234384 0.000000 4.796876 5.857593 4.730216 3.457107 5.896898 3.925803 5.432014 3.468771 2.163105 2.185534 1.096829 4.664012 2.742841 4.924645 4.132971 6.770337 6.284682 5.023528 4.996614 5.755294 6.403987 2.511223 0.000000 0.996907 2.268600 1.999500 2.777957 2.418412 3.946306 3.241710 5.047625 3.091148 5.225096 4.366045 6.307579 6.582153 7.434957 7.554541 2.639606 3.486328 4.332747 3.584264 4.125701 3.444649 2.751997 4.969858 0.000000 6.472060 5.351039 5.201612 4.137492 5.160037 2.740079 5.748640 2.188162 4.918977 3.474486 4.661515 1.096901 3.936509 2.167553 3.450996 6.184731 4.484311 2.486023 6.198619 5.147518 6.655347 5.991845 5.618808 6.538128 0.000000 6.906490 7.240390 6.461260 4.945570 7.356046 4.667653 7.140795 3.475010 4.132653 2.186323 2.744299 3.936277 1.096671 3.450642 2.168495 8.381386 7.427012 5.613244 6.851176 7.129573 8.211007 4.851492 2.516270 6.998468 5.033178 0.000000 8.356685 7.445501 7.255275 5.914535 7.441413 4.672643 7.824621 3.455640 6.194558 3.945413 5.379090 2.165502 3.438369 1.095522 2.190442 8.513167 6.897761 4.812982 8.041496 7.281044 8.831022 7.274595 6.002808 8.394218 2.499836 4.347974 0.000000 8.530517 8.205717 7.746181 6.218486 8.314033 5.383257 8.379685 3.948568 5.902823 3.455132 4.675974 3.439346 2.166306 2.190544 1.095513 9.406352 8.068579 5.985509 8.303955 8.074376 9.464324 6.839265 4.842763 8.579307 4.347513 2.502911 2.512530 0.000000 3.231959 0.993551 2.704514 2.670836 2.019467 2.794413 4.142560 3.773364 3.594118 4.482487 4.382132 4.603811 5.713819 5.783416 6.263217 2.880565 2.391170 2.806666 4.848799 4.415125 4.616121 4.065283 5.284775 2.704271 4.593320 6.431886 6.558792 7.290721 0.000000 1.3123591 0.3453850 0.3132947 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6503 LenP2D= 22109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.54D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.079342747663 -653.159097656468 -0.079754908805 -653.336772766987 -0.177675110519 -653.350862426367 -0.014089659380 -653.354621615393 -0.003759189026 -653.355587690527 -0.000966075134 -653.355636344954 -0.000048654427 -653.355640516559 -0.000004171605 -653.355571743089 0.000068773471 -653.355571938422 -0.000000195333 -653.355571942481 -0.000000004059 -653.355572085476 -0.000000142996 -653.355572088549 -0.000000003073 -653.355572088759 -0.000000000210 -653.355572088776 -0.000000000017 -653.355572088780 -0.000000000004 -653.355572089 16 6.510425258803e+02 -3.444474606429e+03 1.179392189615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41730678e-01 -7.96714181e-01 -5.05602008e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016600777 0.029363519 0.000607418 -0.016894627 0.006022683 0.021318695 -0.032471689 -0.028501747 -0.017712302 -0.007128257 -0.014583474 0.001423493 0.009994079 -0.001518848 -0.003279922 -0.015829338 -0.001823543 0.000148563 0.006445874 -0.003055885 -0.002721949 -0.004966852 -0.010876522 -0.000931143 0.016625713 0.031884675 0.003426194 0.004960219 0.012839856 0.000838740 -0.016649078 0.010120573 -0.001122336 0.018318797 -0.014796220 0.000877455 0.023493754 0.001859763 0.001949920 -0.008762346 -0.024957006 -0.001904921 0.006720008 0.025850982 0.001728582 -0.005840159 0.000445953 -0.002468227 0.004653041 -0.011266513 -0.006345258 -0.000704010 -0.005701181 -0.000735935 0.003397268 0.003397038 -0.002090794 0.003090534 -0.006233477 -0.001008858 -0.007440674 -0.002551156 0.001858054 -0.008396332 -0.001686314 -0.000628904 0.003722690 0.004556891 0.000537725 -0.014244631 -0.002134224 0.000039824 -0.003868817 -0.004859523 -0.000590879 -0.000803773 0.006105644 0.000203379 0.004085137 -0.004954327 0.000069877 0.006198877 0.001836490 0.000583152 0.015693818 0.005215891 0.005930358 0.032471689 0.011001260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.379783797789 -653.379802724952 -0.000018927163 -653.379802265742 0.000000459210 -653.379802945443 -0.000000679701 -653.379802948158 -0.000000002715 -653.379802954369 -0.000000006212 -653.379802954506 -0.000000000137 -653.379802954531 -0.000000000025 -653.379802954506 0.000000000025 -653.379802955 9 6.500653012502e+02 -3.417174000060e+03 1.166239387595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772625 -18.754059 -9.969013 -9.951746 -9.924227 -9.922099 -9.922002 -9.914955 -9.913544 -9.912932 -9.912776 -9.912096 -9.911751 -9.907048 -9.890426 -0.946327 -0.917859 -0.801203 -0.756452 -0.716910 -0.702457 -0.672008 -0.653846 -0.623965 -0.579667 -0.561712 -0.545674 -0.522219 -0.478076 -0.464382 -0.456990 -0.448884 -0.432466 -0.409365 -0.405274 -0.389888 -0.385263 -0.377520 -0.371924 -0.354227 -0.350605 -0.343124 -0.340310 -0.324658 -0.308472 -0.297069 -0.291917 -0.288876 -0.276258 -0.262387 -0.242278 -0.227970 -0.216013 -0.201401 -0.077529 -0.048338 -0.018812 0.028481 0.040371 0.074441 0.082703 0.094246 0.104837 0.113374 0.116651 0.121605 0.125633 0.129905 0.131917 0.133142 0.141778 0.158480 0.174838 0.178401 0.189198 0.193953 0.195783 0.198470 0.214777 0.226966 0.232404 0.247821 0.252052 0.257647 0.266155 0.270855 0.283471 0.298688 0.312201 0.320104 0.330529 0.333523 0.340694 0.348636 0.349230 0.357402 0.363755 0.366749 0.370297 0.375398 0.382339 0.390543 0.396276 0.398113 0.407056 0.410559 0.424829 0.427480 0.439279 0.446875 0.470555 0.481837 0.497120 0.513043 0.528613 0.551666 0.559025 0.569515 0.580549 0.608213 0.621297 0.625642 0.635971 0.657717 0.663393 0.684436 0.718844 0.747602 0.761614 0.800743 0.810716 0.832630 0.857495 0.868454 0.916131 0.918510 0.926710 0.942907 0.952954 0.962214 0.973356 0.979356 1.011857 1.025401 1.061167 1.076205 1.086352 1.101798 1.123909 1.138689 1.155069 1.169972 1.187577 1.206331 1.227458 1.263914 1.272425 1.294224 1.399494 1.439978 1.474077 1.641867 1.751615 22.277534 22.464952 22.519170 22.564035 22.570710 22.590783 22.635976 22.648025 22.679931 22.692470 22.755935 22.762347 22.794142 41.480035 41.546395 29.118781 29.117909 15.960022 15.958313 15.953502 15.953384 15.954556 15.953092 15.955565 15.955217 15.955090 15.954783 15.954086 15.954224 15.955505 2.407852 2.623810 1.488965 1.548679 1.597758 1.610891 1.627405 1.632337 1.565092 1.514719 1.522987 1.328184 1.622807 1.329282 1.354451 1.510767 1.256702 1.392178 1.356575 1.261815 1.332480 1.340916 1.289007 1.353508 1.220669 1.122794 1.207937 1.275440 1.388846 1.661359 1.364431 1.166782 1.889686 2.164435 1.107746 2.235212 1.368852 2.113346 1.221919 1.395697 1.464444 1.377061 1.628167 1.580655 1.525329 1.679857 1.277832 1.362333 1.252116 1.356023 1.471581 1.340116 1.392756 1.281865 1.288667 1.218316 1.324613 1.482488 1.663370 1.355987 1.042656 1.474849 1.267544 1.333448 1.266223 1.197617 1.241698 1.214499 1.617411 1.434652 1.284166 1.588553 1.464758 1.987922 1.475658 1.729091 1.814404 1.496806 1.660440 1.797317 1.538326 1.929744 1.693817 1.601414 1.830935 1.650993 2.370177 1.564845 1.583503 2.089684 2.088416 2.111902 2.137780 2.011672 2.255949 1.893619 2.106700 1.715540 1.820019 2.323706 1.622595 2.332306 2.405454 2.024712 2.250194 2.090111 2.522643 2.961017 2.653801 2.248089 3.006275 2.560038 2.258250 2.103380 2.332858 2.844341 2.498597 2.573789 2.820837 2.868056 2.975988 2.777508 2.881836 2.943894 3.001132 2.992767 2.974411 3.002743 2.982488 2.870972 2.826268 2.549336 2.715955 2.810324 2.652505 2.718551 2.742862 2.894857 2.686625 2.877728 2.816536 3.108663 2.846504 2.874588 2.893425 2.929263 4.759087 5.116331 57.411016 57.408660 57.408273 57.400757 57.408101 57.400636 57.402956 57.385708 57.401082 57.404523 57.400396 57.388002 57.380331 105.850425 105.846334 6.500653012502D+02 PT4524S 2017-08-31T12:56:31.000+02:00 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.450619 -0.403004 0.095586 0.443113 -0.410630 -0.600675 -0.731006 0.387482 -0.444975 0.386361 -0.421774 -0.445485 -0.419233 -0.251939 -0.250346 0.212128 0.194212 0.244790 0.256511 0.213516 0.200164 0.299729 0.243016 0.345674 0.242355 0.243791 0.234516 0.234551 0.352190 0.00000 -9.92210 -9.92200 -9.91496 -9.91354 -9.91293 -9.91278 -9.91210 -9.91175 -9.90705 -9.89043 -0.94633 -0.91786 -0.80120 -0.75645 -0.71691 -0.70246 -0.67201 -0.65385 -0.62396 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1.07620 1.08635 1.10180 1.12391 1.13869 1.15507 1.16997 1.18758 1.20633 1.22746 1.26391 1.27243 1.29422 1.39949 1.43998 1.47408 1.64187 1.75162 22.27753 22.46495 22.51917 22.56404 22.57071 22.59078 22.63598 22.64803 22.67993 22.69247 22.75594 22.76235 22.79414 41.48003 41.54640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77263 -18.75406 -9.96901 -9.95175 -9.92423 -9.92210 -9.92200 -9.91496 -9.91354 -9.91293 -9.91278 -9.91210 -9.91175 -9.90705 -9.89043 -0.94633 -0.91786 -0.80120 -0.75645 -0.71691 -0.70246 -0.67201 -0.65385 -0.62396 -0.57967 -0.56171 -0.54567 -0.52222 -0.47808 -0.46438 -0.45699 -0.44888 -0.43247 -0.40937 -0.40527 -0.38989 -0.38526 -0.37752 -0.37192 -0.35423 -0.35061 -0.34312 -0.34031 -0.32466 -0.30847 -0.29707 -0.29192 -0.28888 -0.27626 -0.26239 -0.24228 -0.22797 -0.21601 -0.20140 -0.07753 -0.04834 -0.01881 0.02848 0.04037 0.07444 0.08270 0.09425 0.10484 0.11337 0.11665 0.12161 0.12563 0.12990 0.13192 0.13314 0.14178 0.15848 0.17484 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13237 0.85943 0.94433 0.92942 1.24110 1.12315 1.06969 0.47204 0.39163 0.29212 1.13237 0.85947 0.94725 0.90900 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0.9232 97.7458 17.7250 -2.9863 19.7740 -8.0942 -5.5984 9.9165 10.7507 1.9320 -16.8038 -3473.0804 -701.0857 -488.8326 -1.1612 0.8536 -54.7159 54.3747 -22.4393 81.9638 -686.5073 -767.7894 -218.1793 54.8414 -20.5814 -42.8320 0 -653.379803 5.061E-9 1.355E-5 -1.2589293,6.052991,-4.7940617,3.3587682,3.2485454,0.6863527 C01 [X(C13H14O2)] 0.8808203 -0.4891122 -0.1223885 @ -0.000019095 -0.000002793 -0.000010683 0.000003378 -0.000027205 -0.000057874 -0.000008250 -0.000022601 -0.000016513 0.000004977 0.000011421 0.000027870 -0.000000632 0.000017506 0.000063012 0.000020858 -0.000003455 -0.000006797 0.000000195 0.000001238 -0.000000061 -0.000017801 -0.000005015 -0.000004578 0.000005847 0.000006672 -0.000013688 -0.000009087 0.000024926 -0.000002053 0.000003076 -0.000010020 0.000004645 0.000023033 0.000004636 -0.000001166 0.000009714 -0.000004101 0.000005307 -0.000007426 -0.000003358 -0.000001809 -0.000003894 0.000024089 -0.000004016 0.000002294 -0.000012670 -0.000003692 -0.000008372 -0.000000131 0.000002585 0.000009923 0.000002636 0.000001832 0.000001015 -0.000000407 0.000000580 0.000003590 -0.000002099 -0.000001547 0.000000893 -0.000002717 0.000001332 -0.000011794 -0.000009857 0.000011704 -0.000005623 0.000003535 0.000003525 -0.000001653 -0.000005909 0.000018665 0.000001038 0.000004093 -0.000005443 -0.000007425 0.000009373 0.000001328 0.000005872 0.000009979 -0.000005237 -0.000000398 0.000008672 -0.000000703 0.000005747 -0.000016439 -0.000006526 188.13789999999995 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000156401 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15390.inp" -scrdir="/scratch/" chk=000156401-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 000156401 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000215 0.000054 0.097503 0.032079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.378157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.4894906771 178 416 178 54 54 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 29 29 29 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 0 188.13789999999995 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829767 0.000000 1.479109 2.478706 0.000000 2.477274 3.000515 1.545468 0.000000 2.430394 1.474417 1.549810 2.560079 0.000000 3.772752 3.385114 2.583092 1.402201 3.011971 0.000000 2.405725 3.843419 1.538956 2.543146 2.553797 3.362061 0.000000 4.927080 4.549857 3.908124 2.476674 4.406621 1.434896 4.624848 0.000000 2.801252 3.977491 2.567557 1.436305 3.797122 2.443357 3.405455 2.846490 0.000000 5.096667 5.250983 4.418295 2.873931 5.229771 2.484953 5.154713 1.448360 2.463270 0.000000 4.180367 4.982804 3.860192 2.463012 4.949955 2.828984 4.619868 2.476945 1.394361 1.434075 0.000000 6.231871 5.431135 5.093255 3.794871 5.319525 2.510460 5.713374 1.434809 4.281098 2.482996 3.783899 0.000000 6.491405 6.552749 5.852226 4.307674 6.619935 3.790507 6.541072 2.485028 3.785002 1.434019 2.513375 2.839609 0.000000 7.379585 6.669234 6.343618 4.938374 6.660825 3.783076 6.956530 2.461702 5.123927 2.849961 4.283574 1.396957 2.452506 0.000000 7.492166 7.159795 6.666295 5.146838 7.225238 4.287761 7.315692 2.853134 4.923771 2.460568 3.784138 2.453755 1.396857 1.432064 0.000000 2.625156 2.052785 2.173654 3.503119 1.101522 4.077886 2.775422 5.488607 4.632004 6.273784 5.881547 6.395742 7.679876 7.748165 8.316131 0.000000 3.419455 2.143274 2.220244 2.864907 1.107845 2.809551 2.855575 4.176087 4.266543 5.248266 5.251084 4.840435 6.574322 6.227690 6.983732 1.799874 0.000000 4.181588 3.286666 2.813047 2.178363 2.749601 1.098124 3.434092 2.174397 3.449775 3.467482 3.926734 2.717117 4.656383 4.108216 4.908605 3.765979 2.163535 0.000000 2.625211 4.637273 2.173279 2.787029 3.503975 3.759057 1.103096 4.812667 3.194304 5.062539 4.343286 5.997070 6.386587 7.115794 7.285517 3.753950 3.880647 4.081218 0.000000 3.388742 4.240426 2.194003 2.797199 2.867534 3.152506 1.104368 4.360070 3.840250 5.101513 4.854431 5.242711 6.421129 6.504460 7.017860 3.216575 2.728307 2.996006 1.789653 0.000000 2.648908 4.092413 2.180294 3.502194 2.762406 4.333213 1.104220 5.659560 4.347994 6.221650 5.632704 6.709625 7.621655 7.990739 8.393774 2.526785 3.149190 4.264200 1.788283 1.802913 0.000000 2.384192 4.244052 2.720041 2.174059 4.068703 3.420729 3.458945 3.940220 1.094103 3.461996 2.173483 5.374950 4.683090 6.197183 5.907931 4.703538 4.747664 4.338678 3.067950 4.151468 4.234385 0.000000 4.796876 5.857593 4.730216 3.457108 5.896899 3.925804 5.432014 3.468771 2.163105 2.185535 1.096829 4.664012 2.742841 4.924645 4.132971 6.770337 6.284682 5.023528 4.996615 5.755294 6.403988 2.511224 0.000000 0.996907 2.268600 1.999501 2.777957 2.418412 3.946307 3.241710 5.047625 3.091148 5.225096 4.366045 6.307579 6.582154 7.434958 7.554541 2.639606 3.486328 4.332748 3.584264 4.125701 3.444650 2.751997 4.969858 0.000000 6.472060 5.351038 5.201612 4.137492 5.160037 2.740079 5.748639 2.188161 4.918977 3.474485 4.661515 1.096901 3.936509 2.167554 3.450996 6.184730 4.484311 2.486022 6.198619 5.147518 6.655348 5.991845 5.618808 6.538127 0.000000 6.906490 7.240389 6.461260 4.945571 7.356046 4.667653 7.140795 3.475009 4.132653 2.186323 2.744299 3.936277 1.096670 3.450643 2.168495 8.381386 7.427013 5.613244 6.851177 7.129573 8.211008 4.851492 2.516270 6.998468 5.033178 0.000000 8.356684 7.445500 7.255274 5.914535 7.441413 4.672642 7.824621 3.455640 6.194558 3.945412 5.379090 2.165502 3.438369 1.095521 2.190442 8.513167 6.897761 4.812981 8.041496 7.281045 8.831022 7.274595 6.002808 8.394218 2.499836 4.347974 0.000000 8.530518 8.205717 7.746181 6.218486 8.314033 5.383257 8.379685 3.948568 5.902823 3.455132 4.675974 3.439346 2.166306 2.190544 1.095514 9.406352 8.068580 5.985509 8.303956 8.074376 9.464324 6.839265 4.842763 8.579308 4.347514 2.502911 2.512530 0.000000 3.231959 0.993550 2.704514 2.670836 2.019467 2.794413 4.142560 3.773364 3.594118 4.482487 4.382132 4.603812 5.713819 5.783417 6.263217 2.880565 2.391170 2.806667 4.848799 4.415125 4.616122 4.065283 5.284775 2.704271 4.593320 6.431886 6.558792 7.290722 0.000000 C13H14O2 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 0 188.13789999999995 AuxInfo=1/0/N:7,15,14,13,12,11,9,6,5,10,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:29OOCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s6;s4;s8;s9s10;s8;s10;s12;s13s14;s5;s5;s6;s7;s7;s7;s9;s11;s1;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3123591 0.3453850 0.3132947 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= 7021 NPrTT= 35868 LenC2= 6503 LenP2D= 22109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.54D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.129210073917 -653.200136598676 -0.070926524759 -653.358323278863 -0.158186680187 -653.373948014842 -0.015624735979 -653.378432553385 -0.004484538543 -653.379617817051 -0.001185263666 -653.379656809529 -0.000038992478 -653.379661176597 -0.000004367068 -653.379768491474 -0.000107314877 -653.379768454791 0.000000036683 -653.379768629472 -0.000000174682 -653.379768688747 -0.000000059274 -653.379768691778 -0.000000003031 -653.379768692189 -0.000000000411 -653.379768692256 -0.000000000068 -653.379768692247 0.000000000009 -653.379768692 16 6.500654604958e+02 -3.417174091581e+03 1.166239371716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 5.13D+02 1.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.02D+02 1.94D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 5.15D-01 6.89D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 1.18D-04 1.38D-03. 56 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 3.01D-08 2.37D-05. 4 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 4.14D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.13D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.785 10.316 142.579 6.334 -12.311 87.021 414.505 34.677 307.212 9.722 -39.675 139.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458.200S 2017-08-31T13:02:46.000+02:00 -18.77262 -18.75406 -9.96901 -9.95174 -9.92423 -9.92210 -9.92200 -9.91495 -9.91355 -9.91293 -9.91278 -9.91210 -9.91175 -9.90705 -9.89042 -0.94633 -0.91786 -0.80120 -0.75645 -0.71691 -0.70246 -0.67201 -0.65385 -0.62396 -0.57967 -0.56171 -0.54567 -0.52222 -0.47807 -0.46438 -0.45699 -0.44888 -0.43246 -0.40937 -0.40527 -0.38988 -0.38526 -0.37752 -0.37193 -0.35423 -0.35061 -0.34312 -0.34031 -0.32466 -0.30847 -0.29707 -0.29192 -0.28888 -0.27626 -0.26239 -0.24228 -0.22797 -0.21601 -0.20140 -0.07753 -0.04834 -0.01882 0.02848 0.04037 0.07444 0.08271 0.09424 0.10484 0.11338 0.11665 0.12160 0.12564 0.12991 0.13191 0.13314 0.14178 0.15848 0.17484 0.17841 0.18919 0.19395 0.19578 0.19847 0.21477 0.22696 0.23240 0.24782 0.25205 0.25764 0.26614 0.27083 0.28346 0.29866 0.31220 0.32010 0.33052 0.33354 0.34071 0.34864 0.34922 0.35738 0.36376 0.36674 0.37030 0.37542 0.38231 0.39055 0.39625 0.39812 0.40707 0.41057 0.42484 0.42747 0.43928 0.44687 0.47058 0.48185 0.49714 0.51305 0.52862 0.55169 0.55906 0.56953 0.58057 0.60823 0.62134 0.62565 0.63597 0.65772 0.66339 0.68445 0.71887 0.74760 0.76164 0.80077 0.81071 0.83264 0.85751 0.86846 0.91613 0.91850 0.92672 0.94291 0.95295 0.96222 0.97334 0.97936 1.01184 1.02543 1.06116 1.07618 1.08635 1.10181 1.12390 1.13868 1.15506 1.16996 1.18757 1.20634 1.22751 1.26392 1.27241 1.29418 1.39947 1.43995 1.47407 1.64186 1.75162 22.27753 22.46495 22.51917 22.56403 22.57071 22.59079 22.63598 22.64803 22.67993 22.69247 22.75593 22.76235 22.79414 41.48004 41.54639 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.455266 -0.440383 0.129487 0.363667 -0.435815 -0.593188 -0.702527 0.375068 -0.406867 0.373384 -0.419522 -0.429107 -0.406260 -0.243748 -0.241372 0.250730 0.190946 0.236705 0.243966 0.211629 0.229462 0.284903 0.237528 0.352208 0.238810 0.239886 0.229357 0.229375 0.356946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.103058 -0.083437 0.129487 0.363667 0.005861 -0.356483 -0.017470 0.375068 -0.121964 0.373384 -0.181994 -0.190298 -0.166375 -0.014392 -0.011997 0.00000 -8.59457655e-01 -4.24036522e-01 3.34028584e-01 2.18784663e+02 1.03155235e+01 1.42579329e+02 6.33428660e+00 -1.23106857e+01 8.70208504e+01 -15.9823 -3.3082 -0.0005 -0.0003 0.0006 4.4603 24.7707 60.0682 110.3609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4121 59.9498 110.2899 164.7963 182.2434 190.8375 197.2656 215.5991 285.9215 334.7201 342.3971 359.2895 394.2352 407.3557 463.2809 479.4405 498.4639 513.2012 528.6199 556.7539 584.7138 613.2961 655.0060 678.7013 758.7850 761.4948 789.1504 819.2064 845.9723 867.0022 876.2888 898.7152 915.0481 940.0085 957.5131 964.1347 987.9518 991.3485 1000.0230 1022.6007 1049.1200 1083.8824 1117.0154 1134.4202 1154.4143 1172.6448 1177.2498 1218.5968 1240.1192 1272.1165 1276.4397 1299.7361 1330.8225 1343.9036 1366.2242 1388.2384 1405.7558 1422.7430 1431.5436 1453.5165 1461.3784 1465.6842 1474.2073 1510.5140 1579.5122 1601.6453 1638.6690 2991.0956 2994.7513 3092.6030 3099.3363 3100.8544 3109.7729 3118.9001 3123.6548 3125.6334 3142.5444 3162.2685 3167.0598 3475.4272 3522.8348 4.3776 4.8567 4.7858 3.2816 3.6372 2.5803 1.2601 3.3215 5.3961 3.9546 2.8393 3.2293 1.6788 2.1154 2.6030 2.5017 3.7255 6.6988 2.1727 1.6371 2.9724 5.2664 4.9829 2.9259 1.3177 4.8212 2.6778 4.7827 1.2960 3.3158 1.5177 2.1133 1.6889 3.8266 2.0421 1.3971 2.1958 1.3743 1.3551 2.2958 2.2804 1.7611 1.5284 1.7604 1.2397 1.1032 1.7930 1.7398 1.7341 2.3027 1.8269 1.2827 1.4505 1.8040 1.3051 1.2201 4.7588 3.1853 4.0018 1.1944 1.7310 1.1073 1.1019 3.6814 7.1167 5.6464 6.7768 1.0460 1.0550 1.1000 1.0988 1.0993 1.0902 1.0862 1.0895 1.0886 1.0946 1.1003 1.0944 1.0648 1.0656 0.0015 0.0103 0.0343 0.0525 0.0712 0.0554 0.0289 0.0910 0.2599 0.2610 0.1961 0.2456 0.1537 0.2068 0.3292 0.3388 0.5454 1.0395 0.3577 0.2990 0.5987 1.1671 1.2596 0.7941 0.4470 1.6472 0.9825 1.8911 0.5465 1.4685 0.6867 1.0057 0.8332 1.9921 1.1031 0.7652 1.2628 0.7958 0.7984 1.4144 1.4788 1.2190 1.1236 1.3348 0.9734 0.8938 1.4641 1.5222 1.5713 2.1955 1.7537 1.2767 1.5136 1.9196 1.4353 1.3854 5.5407 3.7989 4.8318 1.4867 2.1781 1.4015 1.4109 4.9489 10.4610 8.5341 10.7216 5.5134 5.5746 6.1987 6.2189 6.2280 6.2115 6.2252 6.2631 6.2662 6.3689 6.4827 6.4675 7.5775 7.7915 0.9261 0.4150 6.2846 2.4517 1.4536 1.6196 0.5716 0.8038 5.3749 4.6579 9.4186 1.3713 33.6364 21.9846 13.4938 25.6767 8.0455 1.9561 26.7268 136.8558 71.1972 11.6111 9.6628 6.1269 58.0973 0.1310 2.5430 12.8373 24.5507 3.8783 44.9179 6.3082 11.3865 4.9758 73.8691 15.6377 10.8392 0.9197 0.3859 5.8831 30.9478 62.9578 29.5646 11.6237 2.6661 0.5523 2.4318 44.6156 2.4756 22.2728 10.9566 37.2219 34.6868 11.2347 27.2096 24.8779 0.7540 1.3227 1.0746 2.2442 0.7842 15.0547 6.9113 16.7387 0.2292 7.0054 1.9601 10.5163 51.8997 8.0118 38.5874 32.6402 13.3928 7.0124 2.9310 6.6777 32.1539 34.0363 5.9020 21.3877 6.5538 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.03 0.15 0.06 0.19 -0.12 -0.01 -0.03 0.03 0.00 -0.01 0.00 -0.01 0.02 -0.10 -0.01 0.01 0.09 -0.06 -0.18 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