Gaussian 09 GINC-KIMIK2123 CBGUSER 000037144 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.1503191999998 0 1 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15426.inp" -scrdir="/scratch/" chk=000037144.chk nprocshared=8 mem=31GB #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 000037144 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 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 12 9 10 13 11 12 14 15 16 23 17 19 24 16 25 20 26 27 18 28 21 22 20 29 30 1.3585 1.3584 1.3581 1.3582 1.3598 1.3574 1.2371 1.4044 1.4152 1.4044 1.3952 1.4602 1.4045 1.4043 1.3917 1.0873 1.5026 1.3952 1.0873 1.3952 1.088 1.3952 1.088 1.0862 1.346 1.0879 1.5029 1.5007 1.3915 1.0861 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 10 8 8 11 8 8 14 9 9 16 7 7 9 8 8 19 10 10 16 10 10 20 11 11 14 12 12 18 17 17 21 13 13 20 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 13 13 11 12 12 14 15 15 16 23 23 9 17 17 19 24 24 16 25 25 20 26 26 14 27 27 18 28 28 21 22 22 20 29 29 19 30 30 2 3 18 3 18 18 5 6 18 6 18 18 119.2863 121.4413 119.2724 120.688 122.4535 116.8584 119.2633 119.2835 121.4532 120.0244 120.8141 119.1616 120.659 121.1087 118.1752 120.6792 121.6937 117.627 120.6766 120.5359 118.7876 120.6691 120.5463 118.7846 120.0615 120.0087 119.9298 125.708 115.2186 119.0723 120.1983 124.8528 114.9399 120.0402 119.9625 119.9973 120.0555 119.9428 120.0016 106.4026 106.8148 111.4915 106.471 113.6484 111.5852 105.9155 107.2017 112.6587 106.3792 112.5499 111.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 9 9 13 13 9 9 10 10 8 8 12 12 8 8 11 11 8 8 15 15 8 8 14 14 9 9 23 23 7 7 9 9 8 8 24 24 10 10 25 25 10 10 26 26 12 12 28 28 17 17 17 22 22 22 17 17 17 21 21 21 13 13 29 29 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 11 12 11 12 14 15 14 15 19 24 19 24 16 23 16 23 7 17 7 17 16 25 16 25 20 26 20 26 14 27 14 27 18 28 18 28 20 29 20 29 11 27 11 27 19 30 19 30 21 22 21 22 1 2 3 1 2 3 4 5 6 4 5 6 15 30 15 30 -0.0223 -179.942 -179.9887 0.0916 0.0142 179.9988 179.9814 -0.034 -179.9957 0.1558 0.0378 -179.8106 0.0143 179.9876 179.9383 -0.0884 -92.7974 89.9211 87.28 -90.0015 0.0016 179.9979 -179.9826 0.0136 0.0072 -179.9888 179.9914 -0.0046 0.0019 179.9914 -179.9718 0.0177 1.4059 -178.1974 178.6747 -0.9287 -0.0142 -179.9732 179.8402 -0.1188 -0.0098 -179.9994 179.9939 0.0043 0.0167 179.9941 -179.9873 -0.0099 179.9933 1.1405 -0.4172 -179.27 -178.9685 60.7847 -59.6203 -0.0067 -120.2535 119.3414 178.9133 -61.4104 58.1824 0.0068 119.6831 -120.7241 -0.0133 -179.9907 179.9458 -0.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9334 LenP2D= 30257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.29D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00431 0.00774 0.01033 0.01463 0.01727 0.01971 0.02000 0.02036 0.02081 0.02091 0.02092 0.02099 0.02125 0.02165 0.02170 0.02176 0.02182 0.02192 0.02322 0.02645 0.03411 0.04246 0.10392 0.10797 0.11582 0.11918 0.15674 0.15867 0.15964 0.15988 0.16001 0.16015 0.16049 0.16136 0.21689 0.22002 0.22190 0.22631 0.23218 0.23427 0.23888 0.23962 0.24593 0.24791 0.25416 0.25762 0.26235 0.26496 0.26967 0.27614 0.29944 0.32939 0.33500 0.34996 0.35040 0.35046 0.35156 0.35225 0.35254 0.35266 0.35429 0.36854 0.37709 0.39691 0.41503 0.42305 0.43205 0.43982 0.45088 0.45440 0.45821 0.46130 0.46237 0.47229 0.48783 0.50156 0.52241 0.52802 0.53273 0.54229 0.56124 0.62744 0.87014 RFO step: Lambda=-1.27726512D-07. 1 2 0.00114895 0.00000064 0.00000037 0.00000006 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.66255 2.67350 2.67964 2.67909 2.65906 2.66542 2.39887 2.74189 2.74607 2.71148 2.66487 2.82135 2.70727 2.71006 2.68319 2.06922 2.85798 2.64309 2.06642 2.64154 2.07213 2.63699 2.07169 2.06802 2.56888 2.07573 2.85999 2.86792 2.69890 2.06957 2.06883 2.06194 2.16726 2.05331 2.09070 2.17753 2.01432 2.09073 2.08987 2.10237 2.12041 2.05843 2.10397 2.13340 2.05910 2.08157 2.11723 2.09611 2.06893 2.11065 2.07176 2.10073 2.11075 2.07034 2.10203 2.08981 2.08991 2.10330 2.21962 2.00683 2.05073 2.08801 2.16584 2.02891 2.10635 2.08819 2.08851 2.08737 2.10346 2.09216 1.86454 1.86650 1.96062 1.84772 1.95106 1.96604 1.85858 1.85125 1.93687 1.87803 1.97398 1.95803 0.07024 -3.03148 -3.03086 0.15061 -0.03879 3.12523 3.06498 -0.05418 -3.12777 0.06053 0.05414 -3.04075 -0.05142 3.11944 3.05391 -0.05842 -2.81358 0.47570 0.36633 -2.62758 -0.01306 3.13937 3.10594 -0.02482 0.01798 -3.13548 -3.10103 0.02869 -0.00148 -3.12330 3.11010 -0.01172 0.75396 -2.26617 -2.52905 0.73401 -0.01717 -3.14100 3.07843 -0.04541 0.03399 -3.12753 -3.11861 0.00305 0.02034 3.14087 -3.10917 0.01136 -2.99755 0.17653 0.01991 -3.08920 2.36485 0.26893 -1.80913 -0.80674 -2.90266 1.30247 2.62977 -1.56594 0.56233 -0.48034 1.60713 -2.54778 -0.02122 3.14129 3.10261 -0.01806 -0.00003 -0.00002 0.00007 -0.00006 -0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00012 -0.00002 0.00001 -0.00001 0.00000 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00006 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00013 -0.00011 -0.00008 0.00020 0.00004 0.00009 0.00004 0.00007 0.00008 0.00003 -0.00004 0.00001 -0.00006 -0.00001 0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00008 -0.00010 -0.00010 0.00009 0.00001 0.00003 0.00005 -0.00008 0.00007 -0.00007 0.00000 -0.00003 -0.00023 0.00028 0.00005 0.00006 -0.00011 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00012 -0.00003 -0.00007 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00015 0.00002 0.00000 -0.00016 -0.00001 0.00006 0.00020 0.00001 0.00003 -0.00028 -0.00032 -0.00032 -0.00032 -0.00032 0.00018 0.00014 0.00018 0.00014 -0.00015 -0.00023 -0.00015 -0.00023 0.00025 0.00010 0.00025 0.00010 -0.00013 -0.00037 -0.00013 -0.00037 0.00003 0.00002 0.00007 0.00006 -0.00005 -0.00005 -0.00009 -0.00009 -0.00003 0.00003 0.00013 0.00019 0.00178 0.00165 0.00203 0.00190 0.00007 0.00000 0.00015 0.00008 -0.00011 -0.00018 -0.00009 -0.00016 -0.00003 -0.00004 -0.00003 -0.00004 -0.00042 -0.00066 -0.00028 -0.00053 -0.00065 -0.00077 -0.00069 -0.00042 -0.00054 -0.00046 0.00029 0.00043 0.00026 0.00005 0.00019 0.00002 0.00002 0.00003 0.00009 0.00011 0.00000 -0.00004 0.00006 -0.00012 -0.00003 0.00009 -0.00001 0.00000 0.00003 -0.00001 -0.00007 0.00018 0.00000 0.00002 -0.00001 0.00000 -0.00023 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00016 0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00013 -0.00006 0.00007 0.00002 -0.00008 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00011 0.00013 0.00000 0.00004 0.00003 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00008 0.00011 -0.00004 -0.00009 -0.00003 0.00013 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00026 -0.00007 0.00003 -0.00012 -0.00010 0.00012 -0.00002 0.00017 -0.00010 -0.00015 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00010 0.00011 0.00003 0.00004 -0.00012 -0.00017 -0.00005 -0.00009 -0.00010 -0.00006 -0.00009 -0.00006 -0.00030 -0.00043 -0.00030 -0.00044 -0.00005 -0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00014 0.00015 0.00010 0.00011 -0.00040 -0.00029 -0.00028 -0.00017 -0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00008 -0.00010 -0.00011 -0.00007 -0.00008 -0.00006 -0.00007 0.00015 -0.00023 0.00004 -0.00034 -0.00049 -0.00039 -0.00028 -0.00014 -0.00005 0.00007 0.00146 0.00164 0.00138 0.00110 0.00127 0.00102 0.00007 0.00008 0.00008 0.00008 -0.00009 -0.00003 0.00019 -0.00023 -0.00012 0.00029 0.00004 0.00009 0.00007 0.00006 0.00000 0.00021 -0.00004 0.00002 -0.00006 -0.00001 -0.00018 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00008 0.00003 -0.00016 0.00006 0.00001 0.00000 0.00000 -0.00005 0.00021 -0.00016 -0.00003 0.00011 -0.00008 0.00005 0.00008 -0.00013 0.00006 -0.00006 0.00000 -0.00014 -0.00010 0.00029 0.00009 0.00009 -0.00017 -0.00002 0.00000 0.00002 0.00003 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00007 -0.00011 -0.00005 -0.00006 0.00012 0.00005 -0.00004 -0.00001 -0.00007 0.00003 0.00004 0.00004 0.00023 0.00008 0.00005 -0.00012 -0.00026 0.00011 0.00004 0.00037 -0.00009 -0.00012 -0.00030 -0.00034 -0.00034 -0.00026 -0.00026 0.00027 0.00025 0.00021 0.00018 -0.00028 -0.00040 -0.00020 -0.00032 0.00015 0.00004 0.00016 0.00004 -0.00042 -0.00081 -0.00043 -0.00081 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00006 -0.00007 0.00011 0.00018 0.00023 0.00030 0.00139 0.00137 0.00175 0.00173 0.00006 -0.00002 0.00019 0.00011 -0.00018 -0.00025 -0.00019 -0.00027 -0.00010 -0.00012 -0.00009 -0.00011 -0.00027 -0.00090 -0.00024 -0.00086 -0.00114 -0.00117 -0.00097 -0.00056 -0.00059 -0.00040 0.00175 0.00207 0.00164 0.00114 0.00147 0.00104 0.00009 0.00011 0.00017 0.00019 2.66246 2.67348 2.67982 2.67886 2.65895 2.66571 2.39891 2.74199 2.74614 2.71154 2.66487 2.82156 2.70723 2.71008 2.68313 2.06922 2.85780 2.64305 2.06637 2.64153 2.07213 2.63694 2.07170 2.06802 2.56881 2.07576 2.85983 2.86798 2.69891 2.06957 2.06883 2.06189 2.16747 2.05315 2.09067 2.17764 2.01425 2.09078 2.08995 2.10223 2.12047 2.05837 2.10397 2.13326 2.05900 2.08186 2.11732 2.09619 2.06876 2.11063 2.07176 2.10074 2.11079 2.07027 2.10207 2.08981 2.08990 2.10330 2.21966 2.00690 2.05062 2.08796 2.16579 2.02904 2.10639 2.08815 2.08851 2.08730 2.10350 2.09220 1.86458 1.86673 1.96069 1.84777 1.95094 1.96578 1.85869 1.85129 1.93725 1.87795 1.97386 1.95773 0.06989 -3.03182 -3.03112 0.15035 -0.03852 3.12548 3.06519 -0.05400 -3.12804 0.06013 0.05394 -3.04107 -0.05127 3.11947 3.05406 -0.05838 -2.81400 0.47490 0.36590 -2.62838 -0.01308 3.13936 3.10595 -0.02479 0.01795 -3.13553 -3.10109 0.02862 -0.00137 -3.12311 3.11033 -0.01142 0.75535 -2.26480 -2.52730 0.73573 -0.01711 -3.14102 3.07862 -0.04530 0.03381 -3.12778 -3.11880 0.00279 0.02024 3.14075 -3.10926 0.01125 -2.99782 0.17563 0.01967 -3.09006 2.36371 0.26776 -1.81010 -0.80730 -2.90325 1.30207 2.63152 -1.56387 0.56397 -0.47919 1.60860 -2.54675 -0.02114 3.14140 3.10278 -0.01787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000022 0.004935 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.046787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 12 9 10 13 11 12 14 15 16 23 17 19 24 16 25 20 26 27 18 28 21 22 20 29 30 1.409 1.4148 1.418 1.4177 1.4071 1.4105 1.2694 1.4509 1.4532 1.4349 1.4102 1.493 1.4326 1.4341 1.4199 1.095 1.5124 1.3987 1.0935 1.3978 1.0965 1.3954 1.0963 1.0943 1.3594 1.0984 1.5134 1.5176 1.4282 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 10 8 8 11 8 8 14 9 9 16 7 7 9 8 8 19 10 10 16 10 10 20 11 11 14 12 12 18 17 17 21 13 13 20 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 13 13 11 12 12 14 15 15 16 23 23 9 17 17 19 24 24 16 25 25 20 26 26 14 27 27 18 28 28 21 22 22 20 29 29 19 30 30 2 3 18 3 18 18 5 6 18 6 18 18 118.1407 124.1746 117.646 119.7883 124.7635 115.4122 119.79 119.7407 120.4567 121.4905 117.9392 120.5489 122.2348 117.9776 119.2652 121.3083 120.0981 118.5411 120.9315 118.7028 120.3628 120.9372 118.6216 120.4377 119.7371 119.7429 120.5102 127.1746 114.9827 117.4984 119.6339 124.0936 116.2482 120.6848 119.6444 119.663 119.5974 120.5195 119.8721 106.8303 106.9428 112.335 105.8667 111.7873 112.6456 106.4888 106.069 110.9747 107.6035 113.1009 112.1868 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 13 13 9 9 13 13 9 9 10 10 8 8 12 12 8 8 11 11 8 8 15 15 8 8 14 14 9 9 23 23 7 7 9 9 8 8 24 24 10 10 25 25 10 10 26 26 12 12 28 28 17 17 17 22 22 22 17 17 17 21 21 21 13 13 29 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 11 12 11 12 14 15 14 15 19 24 19 24 16 23 16 23 7 17 7 17 16 25 16 25 20 26 20 26 14 27 14 27 18 28 18 28 20 29 20 29 11 27 11 27 19 30 19 30 21 22 21 22 1 2 3 1 2 3 4 5 6 4 5 6 15 30 15 4.0242 -173.691 -173.6553 8.6294 -2.2225 179.0626 175.6104 -3.1046 -179.2079 3.4679 3.102 -174.2222 -2.9462 178.7305 174.9759 -3.3474 -161.2061 27.2558 20.9891 -150.549 -0.7481 179.8724 177.9575 -1.422 1.0302 -179.6499 -177.676 1.6438 -0.0846 -178.9518 178.1955 -0.6718 43.1987 -129.8421 -144.9038 42.0554 -0.9838 -179.9663 176.381 -2.6016 1.9474 -179.1942 -178.6834 0.175 1.1652 179.9585 -178.1424 0.6509 -171.7471 10.1142 1.1406 -176.9981 135.4959 15.4084 -103.6555 -46.2227 -166.3101 74.6259 150.6749 -89.7219 32.2189 -27.5213 92.082 -145.9772 -1.2161 179.9827 177.7663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1503191999998 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.175487 0.000000 2.181138 2.176174 0.000000 2.039425 3.634942 3.614452 0.000000 3.600208 4.102964 4.614285 2.169436 0.000000 3.607544 4.632549 4.056084 2.185788 2.175457 0.000000 5.158955 5.078908 5.048515 4.168579 2.634190 2.621619 0.000000 6.929308 6.190976 5.722561 6.714544 5.666890 5.154438 3.279031 0.000000 6.147132 5.309100 5.269254 5.856306 4.564043 4.524788 2.346273 1.404379 0.000000 8.205401 7.251364 6.880160 8.086939 6.952041 6.562313 4.539067 1.415183 2.432990 0.000000 6.820992 5.664983 6.089634 6.592128 5.051953 5.527481 3.156242 2.432849 1.395174 2.808906 0.000000 4.901949 4.413906 4.366554 4.416768 3.178319 3.131884 1.237132 2.511036 1.460198 3.791971 2.432998 0.000000 6.737183 6.366199 5.427987 6.484326 5.791741 4.747517 3.510646 1.404438 2.449978 2.432869 3.723896 2.920730 0.000000 8.708738 7.501386 7.517353 8.621097 7.265369 7.278679 4.991640 2.432788 2.788709 1.404476 2.414287 4.247436 3.712084 0.000000 9.134760 8.283194 7.629335 9.059501 8.093300 7.419303 5.633663 2.432897 3.712149 1.404309 4.213145 4.943705 2.788793 2.450093 0.000000 8.094207 6.790199 7.171298 7.964338 6.439639 6.839116 4.432627 2.808285 2.413808 2.432822 1.391709 3.722576 4.212654 1.395205 3.723878 0.000000 3.613998 2.985454 2.939753 3.655188 3.043201 3.004031 2.389431 3.420576 2.542079 4.666492 3.338261 1.502649 3.612376 5.129820 5.736042 4.588080 0.000000 2.366461 2.396166 2.367489 2.380569 2.380378 2.366627 2.927718 4.673220 3.811917 5.973325 4.564146 2.535832 4.647887 6.465618 6.991171 5.868665 1.345958 0.000000 7.850142 7.523438 6.360434 7.671365 7.125568 5.886997 4.848410 2.432824 3.723847 2.808500 4.865618 4.315938 1.395209 4.212903 2.414110 5.060499 4.921978 5.905683 0.000000 8.978375 8.403140 7.402423 8.878165 8.168153 7.132773 5.761373 2.808417 4.212726 2.432624 5.060714 5.154121 2.413890 3.723889 1.395248 4.865387 5.842156 6.963097 1.391545 0.000000 1.358474 1.358355 1.358121 2.659899 3.490394 3.486263 4.424816 5.760214 5.001163 6.975375 5.661383 3.901272 5.676247 7.450134 7.919072 6.875147 2.470886 1.502902 6.809288 7.847261 0.000000 2.635169 3.505923 3.475004 1.358163 1.359776 1.357431 2.828111 5.422380 4.532753 6.790024 5.301087 3.080710 5.285442 7.311426 7.800528 6.672694 2.524345 1.500702 6.540622 7.694236 2.532367 0.000000 6.549320 5.340151 6.124416 6.276169 4.589632 5.487996 3.189154 3.421833 2.163979 3.896103 1.087279 2.637758 4.610464 3.393994 5.300377 2.143290 3.370623 4.410358 5.839247 6.124333 5.477961 5.052369 0.000000 5.920199 5.845057 4.758400 5.561321 5.065146 3.773178 3.034505 2.181541 2.721958 3.432222 4.111178 2.603300 1.087273 4.609230 3.875368 4.878981 3.125804 3.929854 2.129707 3.382188 4.981702 4.424947 4.819438 0.000000 9.740984 8.448678 8.484237 9.702338 8.330691 8.361403 6.057762 3.425412 3.876488 2.170011 3.391454 5.334674 4.598657 1.087970 2.702642 2.142953 6.186268 7.526532 4.863662 4.092288 8.461888 8.396249 4.277730 5.565828 0.000000 10.131064 9.163149 8.585565 10.101493 9.075660 8.486578 6.607084 3.425593 4.598810 2.170024 4.864022 5.914808 3.876635 2.702783 1.088034 4.092392 6.707244 7.991287 3.391321 2.143012 8.885538 8.833727 5.932976 4.962912 2.498234 0.000000 8.747878 7.304371 7.930297 8.646790 7.023292 7.669838 5.227266 3.894529 3.398460 3.414940 2.151491 4.583999 5.298888 2.153797 4.600907 1.086244 5.376095 6.599463 6.119908 5.831314 7.546835 7.390044 2.464792 5.950041 2.461131 4.786639 0.000000 3.975836 2.844634 2.800527 4.480258 4.050061 4.010609 3.310940 3.371113 2.672915 4.428062 3.323914 2.198735 3.670837 4.835892 5.451201 4.376358 1.087879 2.101921 4.860037 5.632243 2.653473 3.496735 3.471544 3.406407 5.825354 6.355248 5.138033 0.000000 7.978087 7.898691 6.482816 7.781073 7.479617 5.969267 5.371827 3.415030 4.601025 3.894613 5.831575 4.949597 2.154039 5.299008 3.398472 6.119859 5.422474 6.228649 1.086113 2.151114 7.050716 6.761777 6.755811 2.441936 5.934019 4.284703 7.187271 5.422469 0.000000 9.871787 9.345119 8.219294 9.803271 9.183405 8.031917 6.789992 3.894538 5.298839 3.414728 6.120062 6.215412 3.398340 4.600966 2.153872 5.831316 6.858383 7.938685 2.151167 1.086121 8.763352 8.657920 7.191200 4.272569 4.786656 2.461309 6.746522 6.620174 2.477645 0.000000 0.5247599 0.1486093 0.1464040 -24.31067 -18.79504 -10.18148 -10.17347 -10.02768 -9.99806 -9.98207 -9.93695 -9.93541 -9.93193 -9.92955 -9.92402 -9.92365 -9.92215 -9.92159 -9.92122 -9.92067 -1.25324 -1.23745 -1.16034 -1.15636 -1.14103 -1.13769 -1.00781 -0.83390 -0.82521 -0.77940 -0.74533 -0.70722 -0.70374 -0.67912 -0.67146 -0.62594 -0.60304 -0.58661 -0.57997 -0.56852 -0.55978 -0.55846 -0.54123 -0.53622 -0.52895 -0.49554 -0.48286 -0.47203 -0.47041 -0.44664 -0.43139 -0.42559 -0.42472 -0.41329 -0.41021 -0.40938 -0.40424 -0.40085 -0.39656 -0.39264 -0.38703 -0.38292 -0.37709 -0.37466 -0.36745 -0.36729 -0.35831 -0.35442 -0.35106 -0.33179 -0.32159 -0.31766 -0.31712 -0.31028 -0.28199 -0.25011 -0.23847 -0.21360 -0.16462 -0.09468 -0.05681 -0.04548 -0.02894 0.02320 0.03105 0.04258 0.07077 0.08032 0.08943 0.09169 0.10106 0.10463 0.11147 0.11813 0.11923 0.12600 0.12804 0.13417 0.13960 0.15451 0.17913 0.18415 0.19087 0.19278 0.20286 0.20494 0.21731 0.22027 0.22372 0.22749 0.24486 0.24834 0.24920 0.25991 0.27846 0.28442 0.29358 0.29881 0.30307 0.31501 0.32005 0.32726 0.33051 0.33414 0.34878 0.35335 0.35851 0.36334 0.37230 0.37737 0.37964 0.38073 0.39537 0.40050 0.40736 0.41324 0.41474 0.42340 0.42859 0.43272 0.44108 0.44903 0.47278 0.49010 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AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267377 0.000000 2.271640 2.260358 0.000000 2.836334 4.175639 2.827558 0.000000 3.167764 4.430084 4.224594 2.263250 0.000000 4.292109 4.834507 4.099841 2.259724 2.273737 0.000000 5.078397 4.877882 5.450010 4.552603 3.153926 2.893195 0.000000 6.548655 5.239703 5.583623 6.027406 5.960274 4.520661 3.739196 0.000000 6.145306 5.111359 5.681207 5.659926 5.082026 3.946216 2.421217 1.450948 0.000000 7.952642 6.487697 6.911058 7.456358 7.368221 5.876571 4.907648 1.453156 2.491138 0.000000 7.262090 6.273853 7.024186 6.801097 5.883199 4.920100 2.814865 2.475253 1.410187 2.838836 0.000000 4.861143 4.204551 4.771722 4.450847 3.634134 2.896697 1.269430 2.608569 1.492993 3.898239 2.454512 0.000000 5.949487 4.647600 4.576263 5.363088 5.816603 4.260001 4.332733 1.434854 2.550084 2.470918 3.813363 3.113767 0.000000 8.820641 7.416896 8.044976 8.345823 7.916513 6.562650 5.081941 2.496533 2.849889 1.432627 2.437010 4.334814 3.784908 0.000000 8.654397 7.059256 7.298913 8.156503 8.393105 6.774046 6.198205 2.497183 3.806520 1.434102 4.272793 5.100283 2.831299 2.488353 0.000000 8.530689 7.337957 8.099886 8.067086 7.281909 6.162157 4.232867 2.873811 2.469116 2.462741 1.419884 3.786279 4.304496 1.397843 3.769861 0.000000 3.563033 2.734404 3.361610 3.658724 3.308625 2.897273 2.387475 3.118787 2.593056 4.522832 3.786956 1.512376 2.993977 5.278523 5.457583 4.994628 0.000000 2.428243 2.425173 2.440047 2.419396 2.441090 2.430918 3.039814 4.269678 3.816279 5.712281 5.001134 2.572896 3.834144 6.545404 6.536911 6.259208 1.359395 0.000000 6.864828 5.424673 5.163856 6.306223 7.060912 5.425546 5.730315 2.469978 3.820778 2.838229 4.942549 4.509163 1.398665 4.269932 2.440416 5.132461 4.269011 4.979139 0.000000 8.187997 6.605290 6.554869 7.673449 8.270310 6.597390 6.543964 2.873184 4.322879 2.462014 5.135968 5.349868 2.456579 3.767289 1.395436 4.923565 5.362301 6.241820 1.428194 0.000000 1.408960 1.414756 1.418003 2.769092 3.338824 3.726010 4.457163 5.266316 5.044372 6.649520 6.271162 3.930675 4.582814 7.604663 7.280273 7.453362 2.484554 1.513440 5.466004 6.783290 0.000000 2.914678 3.794188 3.174437 1.417715 1.407115 1.410478 3.142672 5.041207 4.446546 6.481405 5.499996 3.131900 4.657528 7.229039 7.358844 6.819542 2.542452 1.517636 5.814018 7.088143 2.573973 0.000000 7.263166 6.510604 7.351414 6.841546 5.585243 4.945430 2.436314 3.456603 2.152806 3.933695 1.094985 2.592948 4.694472 3.431950 5.367710 2.189872 4.020668 5.121450 5.915044 6.204055 6.445363 5.467537 0.000000 4.979716 3.930718 3.588900 4.292504 4.915868 3.412171 3.968021 2.197319 2.810522 3.469526 4.201592 2.814287 1.093500 4.680837 3.922727 4.972322 2.342424 2.895214 2.147907 3.436363 3.637016 3.676773 4.902908 0.000000 9.870953 8.384516 9.024337 9.405979 9.011140 7.618442 6.152952 3.482848 3.946249 2.182591 3.435698 5.430057 4.650870 1.096526 2.700297 2.169305 6.346151 7.616233 4.889725 4.091434 8.632643 8.312778 4.345690 5.621399 0.000000 9.724160 8.073623 8.376787 9.241314 9.425440 7.798678 7.087528 3.482746 4.672079 2.182827 4.889740 6.048075 3.927400 2.699414 1.096291 4.093108 6.492411 7.608363 3.440545 2.167740 8.352110 8.423907 5.968810 5.018426 2.446243 0.000000 9.400132 8.257036 9.109280 8.955645 7.990472 6.989047 4.862374 3.968061 3.452612 3.457053 2.180692 4.633335 5.398412 2.169059 4.654879 1.094347 5.917029 7.168832 6.199208 5.894742 8.390038 7.663619 2.519385 6.050856 2.507702 4.791895 0.000000 3.819545 2.304243 3.457159 4.475604 4.263603 3.956707 3.208210 3.082339 2.843448 4.345690 4.007530 2.212931 2.914780 5.162208 5.156537 5.038717 1.098430 2.105563 4.020023 5.028628 2.637153 3.515411 4.374242 2.484281 6.166330 6.160146 5.978292 0.000000 6.735510 5.389066 4.788892 6.161565 7.244396 5.632278 6.367666 3.457883 4.707718 3.933146 5.921506 5.163286 2.161235 5.364405 3.428979 6.202657 4.663906 5.113613 1.095169 2.187987 5.364839 5.912366 6.844141 2.463212 5.965737 4.342368 7.276667 4.420836 0.000000 8.965126 7.345180 7.183471 8.464785 9.226920 7.522223 7.623836 3.967849 5.417618 3.457113 6.203436 6.421613 3.442814 4.653257 2.167349 5.895815 6.344696 7.146390 2.189928 1.094778 7.558990 7.994866 7.279578 4.329074 4.791126 2.506806 6.815452 5.962018 2.515522 0.000000 0.4701768 0.1722849 0.1471488 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= 231 231 231 231 231 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9401 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1248.85474230103 -1248.91738719971 -0.062644898685 -1248.86312099738 0.054266202326 -1247.69138656678 1.171734430607 -1247.69145452105 -0.000067954272 -1248.09137841670 -0.399923895652 -1247.50621017414 0.585168242558 -1246.89474787683 0.611462297310 -1248.98673711246 -2.091989235623 -1248.68567835974 0.301058752714 -1249.20288507176 -0.517206712015 -1249.22245439786 -0.019569326099 -1249.23053622793 -0.008081830078 -1249.23317812873 -0.002641900792 -1249.23336264228 -0.000184513552 -1249.23346496404 -0.000102321763 -1249.23347602002 -0.000011055979 -1249.23348001612 -0.000003996095 -1249.23348046130 -0.000000445183 -1249.23348049240 -0.000000031102 -1249.23348049873 -0.000000006333 -1249.23348049901 -0.000000000281 -1249.23348049911 -0.000000000100 -1249.23348049913 -0.000000000017 -1249.23348050 24 1.245559697250e+03 -6.612752165117e+03 2.282008573358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 4160749568 MDV= 3769498006 LenX= 3769498006 LenY= 3769441869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00977338e+00 4.43497482e-02 1.08151275e+00 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 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.040153934 0.015972714 0.030368828 -0.003471777 -0.034787679 0.033886442 -0.019562757 0.042767137 0.018765445 0.033511842 0.001761845 -0.038283903 0.001040609 -0.045868779 -0.010124974 -0.015781591 0.035322974 -0.028934978 0.006685864 -0.007423989 -0.034065579 0.008774901 0.005337481 -0.002863554 -0.002563082 -0.020994497 0.013760949 -0.010155842 -0.002983995 0.003417472 0.018213469 0.001202412 -0.005751155 0.011134364 0.008197646 0.012680534 0.002141652 0.024550667 -0.006184002 -0.002614530 -0.022250865 0.006950836 -0.013762397 0.017931765 -0.001178639 -0.024742007 -0.003141883 0.007542422 -0.011598812 -0.000948827 0.002435013 0.007122285 -0.000044168 0.003435828 0.023407808 0.003821362 -0.007110020 -0.023850555 -0.005968381 0.008165750 -0.006339914 -0.006209725 -0.022011671 -0.013837630 -0.004554560 0.008831239 0.005209316 -0.002978277 -0.000955512 0.006255230 -0.001991298 -0.002425841 -0.005749071 0.001188863 0.001277389 -0.004382116 -0.003701863 0.002058688 -0.001270906 -0.005388413 0.001723661 -0.001216474 0.001561199 0.006573624 0.001901354 0.005439980 -0.002052801 -0.004653169 0.004181157 0.000068509 0.045868779 0.015900819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.29330827709 -1249.29335345458 -0.000045177492 -1249.29335167413 0.000001780453 -1249.29335393985 -0.000002265723 -1249.29335392619 0.000000013667 -1249.29335398100 -0.000000054815 -1249.29335398561 -0.000000004609 -1249.29335398581 -0.000000000196 -1249.29335398582 -0.000000000010 -1249.29335399 9 1.243693392133e+03 -6.582316506728e+03 2.268002247398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 4160749568 MDV= 3769498006 LenX= 3769498006 LenY= 3769441869 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00017 -0.00049 -0.00592 0.00391 0.00078 0.00303 0.00310 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13104 0.86120 1.03346 0.91177 1.09268 1.40190 1.41096 0.31210 0.48468 0.49674 1.13103 0.86122 1.03201 0.90887 1.37661 1.41547 1.11743 0.48173 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0.75346 0.56898 0.93686 0.92023 0.75242 0.17508 0.09321 0.24130 1.17438 0.81412 0.75332 0.53842 0.91481 0.94407 0.75685 -0.00121 0.10965 0.23551 1.17448 0.81373 0.76223 0.60182 0.86663 0.79054 0.91827 0.06026 0.17434 0.19345 1.17425 0.81410 0.75557 0.38802 0.90021 0.87209 0.85874 -0.01268 0.09572 -0.04426 1.17442 0.81410 0.75673 0.54033 0.91195 0.94594 0.74310 0.00126 0.13455 0.23250 1.17441 0.81413 0.75470 0.54330 0.91457 0.94024 0.75215 0.02788 0.08626 0.23344 1.17486 0.81378 0.81162 0.34879 0.74720 0.77993 0.76242 0.09880 0.08850 0.09232 1.17485 0.81372 0.80792 0.37368 0.73082 0.70762 0.85225 0.09069 0.07044 0.10183 0.50950 0.20789 0.51623 0.24055 0.51449 0.23680 0.51490 0.24000 0.51436 0.24248 0.50395 0.18372 0.51460 0.24440 0.51480 0.24597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O C C C C C C C C C C C C C C C H H H H H H H H -0.136543 -0.153796 -0.148071 -0.145293 -0.128942 -0.146285 -0.182716 0.202567 0.250386 0.395004 -0.375274 0.052132 -0.339447 -0.433769 -0.429898 -0.239937 -0.355734 0.198257 -0.254883 -0.241068 0.281786 0.276181 0.282608 0.243217 0.248709 0.245097 0.243158 0.312327 0.241001 0.239226 0.00000 -2.86489810e+00 2.27637118e-01 7.70707665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2818 0.5786 1.9589 7.5629 -117.0444 -119.2873 -130.9311 1.1767 -0.1195 -3.4932 5.3766 3.1336 -8.5102 1.1767 -0.1195 -3.4932 -116.9627 -4.7864 -7.0105 -44.7435 -18.4114 13.7913 18.6451 -4.7940 2.5274 -7.5456 -5593.4148 -1774.2019 -772.3473 -294.6189 61.6377 -268.4519 -157.0325 138.4504 -154.6874 -1216.7225 -1214.7709 -474.4385 -51.1806 40.6328 -105.6027 0 -1249.293354 9.514E-9 3.742E-5 3.9973371,2.3297525,-6.3270896,0.8748657,-0.0888662,-2.5971208 C01 [X(C15H8F6O1)] -2.8648981 0.2276371 0.7707077 @ -0.000037017 -0.000026157 0.000000532 -0.000005201 -0.000007203 -0.000022750 -0.000044164 0.000062345 -0.000031188 -0.000038668 -0.000047259 0.000008693 -0.000031393 -0.000011180 0.000009999 -0.000023800 -0.000003418 -0.000026712 -0.000002292 0.000003354 -0.000000540 0.000062909 -0.000004030 -0.000000173 -0.000140812 -0.000064442 -0.000030985 -0.000005111 -0.000020795 -0.000002113 0.000002817 0.000021001 0.000006590 0.000147430 0.000076690 0.000053094 -0.000037451 0.000031165 0.000006745 -0.000001158 0.000001931 0.000004707 0.000009381 0.000033527 0.000000274 0.000003448 0.000012892 -0.000008466 0.000022878 -0.000060468 -0.000079753 -0.000044972 0.000033005 0.000030795 0.000026360 -0.000025111 -0.000009561 -0.000026721 -0.000009812 0.000013864 0.000057197 -0.000074595 0.000016170 0.000102214 0.000083955 0.000023410 -0.000003857 0.000002081 -0.000007499 -0.000012116 0.000012870 0.000014866 0.000000254 0.000002941 -0.000006965 -0.000001316 -0.000013528 0.000002398 0.000005757 -0.000003565 0.000008186 0.000014059 -0.000004257 0.000024063 -0.000000165 -0.000000482 0.000006762 0.000001511 -0.000001455 -0.000004443 310.1503191999998 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000037144 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H8F6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1503191999998 0 1 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1948.inp" -scrdir="/scratch/" chk=000037144-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037144 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 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000045 0.040331 0.013842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.511120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.3275630887 236 560 236 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1503191999998 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267377 0.000000 2.271640 2.260357 0.000000 2.836333 4.175639 2.827558 0.000000 3.167764 4.430083 4.224594 2.263250 0.000000 4.292109 4.834507 4.099840 2.259723 2.273737 0.000000 5.078396 4.877882 5.450010 4.552602 3.153926 2.893195 0.000000 6.548655 5.239703 5.583623 6.027406 5.960274 4.520661 3.739196 0.000000 6.145305 5.111359 5.681207 5.659925 5.082026 3.946216 2.421217 1.450948 0.000000 7.952642 6.487698 6.911058 7.456358 7.368221 5.876572 4.907648 1.453156 2.491138 0.000000 7.262089 6.273853 7.024185 6.801096 5.883199 4.920100 2.814866 2.475253 1.410187 2.838835 0.000000 4.861143 4.204550 4.771721 4.450846 3.634134 2.896697 1.269430 2.608569 1.492993 3.898239 2.454512 0.000000 5.949488 4.647600 4.576263 5.363088 5.816603 4.260001 4.332733 1.434854 2.550084 2.470918 3.813362 3.113767 0.000000 8.820641 7.416896 8.044975 8.345822 7.916513 6.562649 5.081941 2.496533 2.849889 1.432626 2.437010 4.334814 3.784907 0.000000 8.654398 7.059257 7.298913 8.156503 8.393105 6.774046 6.198206 2.497184 3.806521 1.434102 4.272794 5.100284 2.831299 2.488353 0.000000 8.530689 7.337957 8.099885 8.067085 7.281909 6.162157 4.232867 2.873811 2.469116 2.462741 1.419884 3.786279 4.304496 1.397843 3.769862 0.000000 3.563033 2.734404 3.361611 3.658724 3.308625 2.897274 2.387475 3.118786 2.593055 4.522832 3.786956 1.512375 2.993977 5.278522 5.457583 4.994627 0.000000 2.428244 2.425173 2.440047 2.419396 2.441090 2.430917 3.039813 4.269678 3.816279 5.712281 5.001133 2.572895 3.834144 6.545404 6.536911 6.259208 1.359395 0.000000 6.864828 5.424673 5.163856 6.306223 7.060912 5.425547 5.730315 2.469979 3.820779 2.838230 4.942549 4.509163 1.398666 4.269933 2.440416 5.132461 4.269011 4.979139 0.000000 8.187997 6.605290 6.554869 7.673449 8.270310 6.597391 6.543964 2.873184 4.322880 2.462014 5.135968 5.349868 2.456579 3.767290 1.395436 4.923565 5.362301 6.241819 1.428194 0.000000 1.408960 1.414756 1.418003 2.769092 3.338824 3.726010 4.457162 5.266316 5.044372 6.649520 6.271161 3.930675 4.582814 7.604663 7.280274 7.453362 2.484554 1.513441 5.466004 6.783290 0.000000 2.914678 3.794187 3.174437 1.417716 1.407115 1.410478 3.142672 5.041206 4.446545 6.481405 5.499995 3.131900 4.657528 7.229038 7.358844 6.819541 2.542452 1.517636 5.814018 7.088142 2.573973 0.000000 7.263166 6.510605 7.351415 6.841546 5.585243 4.945430 2.436314 3.456603 2.152807 3.933695 1.094985 2.592949 4.694472 3.431949 5.367710 2.189871 4.020669 5.121450 5.915044 6.204055 6.445363 5.467537 0.000000 4.979717 3.930718 3.588900 4.292504 4.915868 3.412171 3.968021 2.197319 2.810522 3.469526 4.201592 2.814287 1.093500 4.680836 3.922727 4.972322 2.342424 2.895214 2.147907 3.436362 3.637015 3.676773 4.902909 0.000000 9.870953 8.384516 9.024336 9.405979 9.011140 7.618442 6.152953 3.482848 3.946249 2.182590 3.435698 5.430057 4.650870 1.096526 2.700297 2.169305 6.346150 7.616232 4.889725 4.091433 8.632642 8.312777 4.345690 5.621399 0.000000 9.724160 8.073623 8.376787 9.241314 9.425440 7.798678 7.087528 3.482746 4.672078 2.182827 4.889740 6.048075 3.927400 2.699414 1.096291 4.093108 6.492410 7.608362 3.440545 2.167740 8.352109 8.423906 5.968809 5.018425 2.446242 0.000000 9.400132 8.257036 9.109279 8.955645 7.990473 6.989048 4.862374 3.968060 3.452612 3.457052 2.180692 4.633335 5.398412 2.169058 4.654879 1.094346 5.917028 7.168831 6.199208 5.894742 8.390038 7.663618 2.519385 6.050856 2.507702 4.791894 0.000000 3.819546 2.304243 3.457159 4.475604 4.263603 3.956707 3.208210 3.082339 2.843448 4.345690 4.007529 2.212930 2.914780 5.162208 5.156538 5.038717 1.098430 2.105563 4.020024 5.028628 2.637153 3.515411 4.374243 2.484281 6.166330 6.160146 5.978291 0.000000 6.735511 5.389066 4.788893 6.161565 7.244396 5.632278 6.367666 3.457883 4.707718 3.933147 5.921506 5.163286 2.161235 5.364405 3.428979 6.202657 4.663907 5.113614 1.095169 2.187987 5.364839 5.912366 6.844141 2.463212 5.965737 4.342368 7.276667 4.420837 0.000000 8.965126 7.345180 7.183472 8.464785 9.226921 7.522224 7.623836 3.967849 5.417618 3.457114 6.203436 6.421613 3.442814 4.653257 2.167349 5.895814 6.344696 7.146390 2.189928 1.094778 7.558990 7.994866 7.279578 4.329074 4.791125 2.506805 6.815451 5.962018 2.515522 0.000000 C15H8F6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1503191999998 AuxInfo=1/0/N:20,19,16,15,14,13,11,17,10,8,9,12,18,21,22,1,2,3,4,5,6,7/E:(14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30FFFFFFO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s8;s8;s9;s7s9;s8;s10;s10;s11s14;s12;s17;s13;s15s19;s1s2s3s18;s4s5s6s18;s11;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4701769 0.1722849 0.1471488 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= 11026 NPrTT= 58456 LenC2= 9401 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1248.91238339310 -1248.95115593407 -0.038772540966 -1248.77924226214 0.171913671923 -1248.68748982849 0.091752433652 -1248.68755847390 -0.000068645405 -1248.75212406068 -0.064565586788 -1249.08616992245 -0.334045861763 -1249.23609361802 -0.149923695573 -1249.26470550854 -0.028611890516 -1249.29100161755 -0.026296109017 -1249.29279490009 -0.001793282535 -1249.29331624793 -0.000521347844 -1249.29332094334 -0.000004695409 -1249.29332965715 -0.000008713808 -1249.29333007732 -0.000000420168 -1249.29333016213 -0.000000084814 -1249.29333017073 -0.000000008596 -1249.29333017217 -0.000000001444 -1249.29333017222 -0.000000000047 -1249.29333017226 -0.000000000037 -1249.29333017 20 1.243693637440e+03 -6.582317056118e+03 2.268002525417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727652. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 8.34D+02 1.99D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 2.10D+02 3.32D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 8.35D-01 9.91D-02. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 6.47D-04 2.00D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 2.27D-07 3.83D-05. 21 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 3.34D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 1.02D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.582 7.749 199.531 -5.424 26.706 92.421 502.550 36.602 458.283 -22.786 76.932 158.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2491.900S Thu May 4 15:10:23 2017 -24.32918 -24.32479 -24.32161 -24.31953 -24.31718 -24.31482 -18.78621 -10.18228 -10.17765 -10.02662 -9.99949 -9.98555 -9.95488 -9.94977 -9.94850 -9.94291 -9.93999 -9.93692 -9.93620 -9.93566 -9.93488 -9.93411 -1.21316 -1.20456 -1.13734 -1.13147 -1.12832 -1.12506 -0.98141 -0.82787 -0.81692 -0.77760 -0.74402 -0.70497 -0.69850 -0.68551 -0.67180 -0.61952 -0.59488 -0.58493 -0.57924 -0.56079 -0.54664 -0.54026 -0.52903 -0.52668 -0.51894 -0.49528 -0.48369 -0.47046 -0.46290 -0.44722 -0.42746 -0.41260 -0.41218 -0.41119 -0.40358 -0.40258 -0.40067 -0.39601 -0.39011 -0.38679 -0.38333 -0.38073 -0.37635 -0.37195 -0.36780 -0.36434 -0.36291 -0.35686 -0.35592 -0.35329 -0.33165 -0.32554 -0.31785 -0.30413 -0.28472 -0.25342 -0.23734 -0.22727 -0.15279 -0.10982 -0.07290 -0.07133 -0.01770 -0.01101 0.01222 0.02318 0.02597 0.02887 0.03973 0.07919 0.08588 0.09511 0.09693 0.10005 0.10658 0.11330 0.12278 0.12436 0.14126 0.14579 0.16927 0.17156 0.17772 0.18444 0.19385 0.19913 0.20397 0.21853 0.22543 0.23078 0.23680 0.24714 0.25754 0.26323 0.27132 0.27321 0.27900 0.30272 0.30669 0.30860 0.31120 0.31377 0.32212 0.32958 0.33716 0.34266 0.34612 0.34997 0.36024 0.36398 0.37450 0.37860 0.38184 0.38580 0.39364 0.39948 0.40619 0.40963 0.42318 0.43156 0.43881 0.44976 0.46200 0.46499 0.48278 0.49566 0.50225 0.52169 0.53921 0.55027 0.56902 0.57780 0.57910 0.59694 0.61024 0.62644 0.66268 0.67887 0.69784 0.70224 0.71123 0.72357 0.73515 0.74749 0.75841 0.77550 0.79507 0.80203 0.81145 0.82613 0.84128 0.85894 0.86443 0.88215 0.90851 0.91654 0.92893 0.93851 0.94996 0.96334 0.97247 0.97596 0.99359 1.00805 1.01463 1.02953 1.04901 1.05401 1.06477 1.08851 1.09809 1.11000 1.12194 1.13683 1.14939 1.16188 1.17558 1.19885 1.20690 1.22004 1.26365 1.31656 1.39137 1.42797 1.46041 1.66857 1.77487 1.84248 1.86855 1.88272 2.16889 2.19534 22.17314 22.31872 22.38022 22.44163 22.44915 22.51220 22.54476 22.57499 22.58695 22.64734 22.66453 22.67800 22.69563 22.74057 22.76190 41.52153 52.88235 52.91241 52.92356 52.93302 53.03286 53.05706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O C C C C C C C C C C C C C C C H H H H H H H H -0.136523 -0.153838 -0.148106 -0.145303 -0.128940 -0.146302 -0.182763 0.202337 0.250466 0.394920 -0.375265 0.052236 -0.339426 -0.433728 -0.429822 -0.239887 -0.355909 0.198354 -0.254798 -0.241161 0.281827 0.276257 0.282599 0.243216 0.248705 0.245103 0.243143 0.312368 0.240965 0.239274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F O C C C C C C C C C C C C C C C -0.136523 -0.153838 -0.148106 -0.145303 -0.128940 -0.146302 -0.182763 0.202337 0.250466 0.394920 -0.092665 0.052236 -0.096210 -0.185023 -0.184719 0.003256 -0.043540 0.198354 -0.013833 -0.001887 0.281827 0.276257 0.00000 2.82888780e+00 8.26251908e-01 -4.10070214e-01 2.47582338e+02 7.74852271e+00 1.99531434e+02 -5.42386434e+00 2.67064697e+01 9.24209520e+01 -4.2221 -0.0008 0.0003 0.0007 1.7663 7.0507 15.9672 29.9348 38.7703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7528 29.9129 38.7377 52.0515 62.1171 96.2361 127.3737 148.7117 151.5037 179.9653 202.0139 219.7568 235.0193 272.1427 280.2907 309.0661 338.3979 348.5558 401.8518 425.0752 425.9699 451.7867 464.3117 469.5223 478.4321 504.8605 524.8157 540.7093 585.1598 606.7245 613.5433 647.7523 667.7933 671.8256 708.6033 751.1630 764.0685 787.1467 789.1646 823.6907 837.5974 882.5652 903.8803 916.8513 950.0728 964.3772 972.7454 989.3466 998.3186 1004.2055 1009.2104 1029.1066 1035.5427 1056.7857 1080.5585 1109.3836 1134.7021 1153.9427 1179.9946 1191.5312 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