Gaussian 09 GINC-KIMIK2024 CBGUSER 000084154 EM64L-G09RevD.01 13-Jun-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22456.inp" -scrdir="/scratch/" chk=000084154.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084154 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 5 8 6 24 7 25 9 14 6 7 15 16 17 18 19 9 10 11 12 20 13 21 13 22 23 26 27 28 1.4296 1.3669 1.4237 0.9726 1.4238 0.9723 1.3621 1.4263 1.5231 1.5245 1.0974 1.0951 1.0938 1.0958 1.0951 1.3926 1.3926 1.3948 1.3948 1.0864 1.395 1.0845 1.395 1.086 1.0862 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 16 3 3 3 5 5 18 1 1 9 4 4 8 8 8 12 9 9 13 10 10 13 11 11 12 4 4 4 26 26 27 1 2 3 4 5 5 5 5 5 5 6 6 6 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 14 14 14 8 24 25 14 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 8 11 11 12 20 20 13 21 21 13 22 22 12 23 23 26 27 28 27 28 28 116.4995 107.4603 106.9996 117.0294 107.9741 108.7223 111.9501 111.4473 107.2602 109.4995 108.9372 107.4902 108.0484 111.5042 111.948 108.7556 109.8354 109.0023 108.5742 111.0329 110.8209 107.5013 120.3824 119.2908 120.3268 120.7073 119.4512 119.8415 119.8321 121.2078 118.9471 119.9982 124.0644 115.9375 120.0089 120.0089 119.9815 119.9926 120.0737 119.9336 111.625 111.6187 107.1093 112.3844 106.8653 106.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 24 24 24 25 25 25 14 14 9 9 9 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 4 4 8 8 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 6 6 6 7 7 7 9 9 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 15 9 10 5 16 17 5 18 19 8 11 26 27 28 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 11 4 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -148.9205 90.0263 -31.0769 -119.9884 60.0014 -57.85 63.1105 -179.6801 -179.9882 -58.1345 58.6899 -179.9979 0.0522 63.3296 -63.3798 179.9815 59.4619 -59.0078 178.8947 178.8027 60.333 -61.7645 -61.3557 -179.8254 58.0771 178.6697 58.0355 -61.3663 59.7744 -60.8598 179.7384 -58.7344 -179.3686 61.2296 0.0558 -179.9944 -179.9338 0.016 -179.99 1.3369 -0.0003 -178.6734 179.9329 -0.0624 -0.0175 179.9872 -0.0139 -179.6985 178.6892 -0.9954 0.0033 179.9273 179.999 -0.077 0.0124 -179.9117 179.6971 -0.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5881 LenP2D= 19845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.86D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00307 0.00471 0.00657 0.01307 0.01364 0.01411 0.02131 0.02156 0.02157 0.02158 0.02159 0.02167 0.02174 0.02195 0.02210 0.02226 0.04075 0.05216 0.05513 0.05693 0.05963 0.06100 0.07773 0.09889 0.10715 0.11072 0.11589 0.13112 0.13824 0.14924 0.15687 0.15888 0.15955 0.16002 0.16003 0.16006 0.16021 0.16263 0.16860 0.18450 0.21474 0.21957 0.22426 0.22556 0.23266 0.24100 0.24479 0.24770 0.29202 0.30087 0.30901 0.33935 0.34062 0.34189 0.34196 0.34210 0.34248 0.34510 0.34745 0.35109 0.35261 0.35290 0.35524 0.36503 0.41217 0.41974 0.42642 0.43177 0.43275 0.46419 0.46617 0.47165 0.49785 0.51834 0.52908 0.53155 0.56345 RFO step: Lambda=-1.93092807D-08. 1 2 0.00125158 0.00000054 0.00000027 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 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 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 2.82453 2.67308 2.76697 1.87697 2.78469 1.86890 2.64954 2.76989 2.89491 2.89831 2.09292 2.09981 2.07943 2.09651 2.09512 2.69702 2.66422 2.67785 2.67224 2.07141 2.67242 2.06767 2.66656 2.06857 2.07003 2.09223 2.09351 2.07832 2.03047 1.85659 1.91167 2.04481 1.83265 1.89711 1.90707 1.98426 1.91830 1.92135 1.93352 1.94015 1.86012 1.90726 1.91510 1.90707 1.84549 1.94922 1.94661 1.91310 1.91150 1.89724 2.07847 2.10756 2.09537 2.02679 2.17528 2.08107 2.10339 2.06976 2.10989 2.09733 2.10266 2.08317 2.08575 2.09442 2.10294 2.10331 2.08268 2.09719 1.94176 1.94650 1.83209 1.91221 1.91497 1.91481 -2.64903 1.50496 -0.59215 -1.96465 1.24101 -0.95902 1.16517 -3.04152 3.09641 -1.10695 1.01992 -3.07681 0.07523 1.03357 -1.10722 3.10363 1.03233 -1.11106 3.08143 3.10376 0.96037 -1.13031 -1.01693 3.12287 1.03218 -3.11602 1.06361 -1.01643 1.13305 -0.97050 -3.05054 -1.02779 -3.13135 1.07180 0.08971 -3.06174 -3.11549 0.01625 3.07241 -0.05150 -0.00450 -3.12842 3.11522 -0.01889 -0.01562 3.13346 -0.00798 -3.13719 3.11553 -0.01368 0.00325 -3.13935 3.13744 -0.00515 0.00863 -3.13195 3.13778 -0.00280 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00008 -0.00007 -0.00005 -0.00005 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00006 0.00004 0.00003 -0.00001 -0.00007 -0.00001 0.00012 -0.00001 -0.00002 0.00004 0.00003 0.00005 0.00000 -0.00007 -0.00006 -0.00001 0.00000 0.00003 0.00008 -0.00006 -0.00004 -0.00009 0.00011 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00007 -0.00009 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00003 -0.00020 -0.00030 -0.00023 -0.00079 -0.00084 0.00014 0.00020 0.00017 0.00007 0.00016 0.00013 -0.00009 -0.00005 0.00006 0.00000 0.00003 -0.00003 -0.00009 0.00002 -0.00005 -0.00012 -0.00001 0.00000 -0.00006 0.00005 0.00055 0.00051 0.00055 0.00054 0.00050 0.00054 0.00048 0.00045 0.00048 0.00003 -0.00001 0.00008 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 0.00000 -0.00004 0.00000 -0.00004 -0.00011 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00009 0.00000 -0.00002 0.00008 -0.00005 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 0.00007 -0.00009 -0.00002 -0.00002 -0.00028 -0.00024 -0.00028 -0.00033 -0.00017 0.00014 0.00016 0.00016 0.00024 0.00023 0.00025 0.00021 0.00012 -0.00015 -0.00008 -0.00012 0.00014 0.00008 0.00010 0.00014 0.00008 0.00010 0.00013 0.00007 0.00010 -0.00012 -0.00014 -0.00012 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 0.00001 0.00010 -0.00014 -0.00005 -0.00009 -0.00009 0.00006 0.00007 0.00009 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 -0.00002 0.00008 0.00000 -0.00005 0.00003 -0.00004 0.00004 0.00014 -0.00005 -0.00012 0.00000 -0.00003 0.00000 -0.00012 -0.00017 -0.00001 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00002 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00009 0.00006 0.00002 0.00011 -0.00006 -0.00003 0.00001 0.00008 0.00001 -0.00001 0.00005 0.00007 0.00002 -0.00001 -0.00008 -0.00007 -0.00003 0.00004 0.00004 0.00006 -0.00006 -0.00004 -0.00008 0.00011 -0.00004 0.00003 -0.00004 0.00000 0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00005 0.00008 -0.00006 -0.00006 -0.00005 -0.00049 -0.00054 -0.00051 -0.00112 -0.00101 0.00028 0.00036 0.00033 0.00031 0.00038 0.00038 0.00013 0.00007 -0.00009 -0.00008 -0.00009 0.00011 -0.00001 0.00012 0.00008 -0.00004 0.00010 0.00013 0.00001 0.00014 0.00043 0.00037 0.00042 0.00047 0.00042 0.00047 0.00041 0.00036 0.00041 0.00004 0.00010 -0.00006 0.00000 -0.00009 -0.00007 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00005 0.00002 2.82467 2.67303 2.76685 1.87697 2.78466 1.86890 2.64942 2.76971 2.89490 2.89826 2.09293 2.09983 2.07946 2.09654 2.09514 2.69707 2.66423 2.67786 2.67224 2.07142 2.67243 2.06768 2.66659 2.06857 2.07003 2.09225 2.09353 2.07834 2.03055 1.85664 1.91169 2.04492 1.83258 1.89708 1.90708 1.98434 1.91831 1.92133 1.93357 1.94022 1.86015 1.90725 1.91502 1.90700 1.84546 1.94926 1.94664 1.91316 1.91144 1.89720 2.07840 2.10767 2.09533 2.02682 2.17524 2.08108 2.10342 2.06980 2.10982 2.09735 2.10266 2.08315 2.08576 2.09440 2.10296 2.10329 2.08268 2.09721 1.94180 1.94655 1.83217 1.91215 1.91492 1.91476 -2.64952 1.50442 -0.59266 -1.96577 1.24000 -0.95874 1.16553 -3.04119 3.09672 -1.10657 1.02030 -3.07668 0.07530 1.03348 -1.10729 3.10354 1.03243 -1.11107 3.08156 3.10384 0.96034 -1.13022 -1.01679 3.12288 1.03233 -3.11559 1.06398 -1.01601 1.13353 -0.97009 -3.05007 -1.02738 -3.13099 1.07221 0.08975 -3.06164 -3.11555 0.01624 3.07232 -0.05158 -0.00448 -3.12838 3.11525 -0.01885 -0.01565 3.13343 -0.00798 -3.13717 3.11551 -0.01368 0.00330 -3.13937 3.13749 -0.00518 0.00860 -3.13192 3.13773 -0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.003916 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750840e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 5 8 6 24 7 25 9 14 6 7 15 16 17 18 19 9 10 11 12 20 13 21 13 22 23 26 27 28 1.4947 1.4145 1.4642 0.9932 1.4736 0.989 1.4021 1.4658 1.5319 1.5337 1.1075 1.1112 1.1004 1.1094 1.1087 1.4272 1.4098 1.4171 1.4141 1.0961 1.4142 1.0942 1.4111 1.0946 1.0954 1.1072 1.1078 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 16 3 3 3 5 5 18 1 1 9 4 4 8 8 8 12 9 9 13 10 10 13 11 11 12 4 4 4 26 26 27 1 2 3 4 5 5 5 5 5 5 6 6 6 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 14 14 14 8 24 25 14 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 8 11 11 12 20 20 13 21 21 13 22 22 12 23 23 26 27 28 27 28 28 116.3371 106.3746 109.5306 117.1591 105.0029 108.6962 109.2672 113.6897 109.9105 110.085 110.7826 111.1623 106.5773 109.2777 109.7272 109.267 105.7388 111.6823 111.5324 109.6126 109.5209 108.7037 119.0878 120.7543 120.0559 116.1263 124.6343 119.2367 120.5155 118.5888 120.8879 120.1682 120.4738 119.3566 119.5048 120.0016 120.4898 120.5108 119.3288 120.1603 111.2544 111.5264 104.9711 109.5616 109.7199 109.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 24 24 24 25 25 25 14 14 9 9 9 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 4 4 8 8 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 6 6 6 7 7 7 9 9 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 15 9 10 5 16 17 5 18 19 8 11 26 27 28 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 11 4 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 -151.7782 86.2278 -33.9275 -112.566 71.1045 -54.9478 66.7595 -174.2664 177.4111 -63.4234 58.4374 -176.2883 4.3106 59.2189 -63.4388 177.825 59.1479 -63.6592 176.5532 177.8325 55.0254 -64.7622 -58.2655 178.9273 59.1397 -178.5349 60.9402 -58.2373 64.9192 -55.6057 -174.7832 -58.8881 -179.413 61.4095 5.14 -175.4247 -178.5043 0.931 176.0362 -2.9509 -0.2578 -179.245 178.489 -1.0823 -0.8948 179.5339 -0.4571 -179.7475 178.5066 -0.7839 0.1861 -179.8713 179.7622 -0.2953 0.4946 -179.4474 179.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772820 0.000000 3.651851 4.214477 0.000000 2.779535 5.523935 5.135091 0.000000 1.429575 2.398803 2.413331 3.825004 0.000000 2.389006 1.423711 2.910068 4.980799 1.523101 0.000000 2.401394 3.756591 1.423801 3.745674 1.524455 2.518291 0.000000 1.366856 3.766689 4.399837 2.394194 2.378174 3.595593 3.158670 0.000000 2.394421 5.061110 5.086926 1.362115 3.457706 4.741807 3.755860 1.392642 0.000000 2.381222 3.881529 4.971076 3.663849 2.961923 4.053721 3.987307 1.392614 2.416064 0.000000 3.663985 6.162401 6.148378 2.381001 4.627095 5.967090 4.919236 2.412080 1.394817 2.789890 0.000000 3.655279 5.236997 6.052637 4.151746 4.269171 5.436260 5.097927 2.411930 2.789672 1.394804 2.416071 0.000000 4.152060 6.235543 6.571338 3.655242 4.954391 6.256321 5.490095 2.785246 2.416006 2.416123 1.394973 1.394970 0.000000 4.204078 6.946876 6.265023 1.426314 5.206699 6.385153 4.941746 3.673805 2.378136 4.792731 2.696687 4.958456 4.091238 0.000000 2.102554 2.626446 2.657264 4.394023 1.097375 2.125070 2.155230 2.529898 3.722985 2.584658 4.650521 3.800722 4.681922 5.727222 0.000000 2.656483 2.040464 3.300309 4.927831 2.177630 1.095147 2.789339 4.007829 4.967076 4.726991 6.295627 6.107915 6.778934 6.281084 3.055345 0.000000 3.356803 2.046496 2.626462 5.864379 2.182072 1.093753 2.806625 4.466988 5.614698 4.786949 6.791720 6.125014 7.008871 7.242093 2.469700 1.779303 0.000000 2.657321 4.082668 2.060119 3.607602 2.173458 2.787056 1.095825 3.594975 3.985945 4.659148 5.261928 5.788425 6.041386 4.731538 3.073930 2.610515 3.179987 0.000000 2.679855 4.562159 2.054175 3.285366 2.170221 3.473215 1.095057 2.963212 3.253425 3.793459 4.245373 4.671872 4.862593 4.323768 2.509358 3.794911 3.807490 1.766840 0.000000 2.637512 3.232567 4.910365 4.554934 2.866272 3.652805 4.135857 2.165081 3.407437 1.086428 3.876033 2.143052 3.393346 5.777771 2.281119 4.473034 4.277282 4.882568 4.171866 0.000000 4.581625 7.174499 6.900949 2.687420 5.559158 6.911152 5.667568 3.420670 2.194551 3.872382 1.084454 3.369685 2.108398 2.394113 5.645635 7.156094 7.738313 5.903915 4.903203 4.958024 0.000000 4.532213 5.686732 6.713145 5.237755 4.988849 6.043374 5.903152 3.396589 3.875685 2.154092 3.400128 1.086022 2.153951 6.013677 4.347281 6.814629 6.638839 6.677843 5.517077 2.463869 4.255362 0.000000 5.238248 7.260179 7.529057 4.532947 6.009920 7.318988 6.497446 3.871442 3.400822 3.399957 2.155079 2.153587 1.086197 4.713533 5.672562 7.862275 8.043889 7.064375 5.801356 4.286769 2.413868 2.479688 0.000000 2.357991 0.972572 4.683970 4.976259 2.529240 1.950326 3.940922 3.278055 4.512010 3.481242 5.602693 4.811548 5.726053 6.373522 2.881863 2.292564 2.844702 4.167240 4.627559 2.980126 6.591751 5.332781 6.751377 0.000000 4.337395 5.136579 0.972350 5.373223 3.246556 3.786074 1.944786 5.015875 5.493997 5.687803 6.515992 6.679962 7.048284 6.348974 3.541253 4.010531 3.505432 2.276991 2.273709 5.741074 7.154819 7.381941 7.966017 5.564744 0.000000 4.701866 7.369378 7.182399 2.094214 5.867879 6.992020 5.817987 4.034740 2.719839 5.012144 2.707634 5.005536 4.020054 1.095367 6.344109 6.891086 7.921255 5.635025 5.247547 6.024108 2.214914 6.010704 4.508613 6.688759 7.342132 0.000000 4.702299 7.473521 6.287212 2.094174 5.513830 6.829406 5.080705 4.034937 2.720125 5.011975 2.707530 5.005035 4.019559 1.095412 5.898139 6.836622 7.589431 5.003885 4.270444 6.030463 2.214915 6.011572 4.508470 6.988251 6.276654 1.820338 0.000000 4.683621 7.339629 6.464154 2.037753 5.620083 6.665233 5.180164 4.431235 3.272935 5.667186 3.777094 5.972500 5.171733 1.095028 6.286272 6.394175 7.500696 4.747572 4.660916 6.588476 3.471167 7.042409 5.808392 6.788689 6.442225 1.759231 1.759175 0.000000 0.9438651 0.4434400 0.3673249 -9.95913 -9.95256 -9.95120 -9.93917 -9.92832 -9.90348 -9.90337 -9.90265 -9.89926 -1.00249 -0.98703 -0.94934 -0.93002 -0.78755 -0.71921 -0.69507 -0.67499 -0.64044 -0.61077 -0.57810 -0.54915 -0.53025 -0.50391 -0.47932 -0.46764 -0.44673 -0.44218 -0.43185 -0.41780 -0.41389 -0.40473 -0.39758 -0.38212 -0.36873 -0.36285 -0.34334 -0.33550 -0.32393 -0.30354 -0.29296 -0.28639 -0.27974 -0.26186 -0.24672 -0.22019 -0.21760 -0.20709 -0.19100 -0.03773 -0.02227 0.02620 0.04280 0.07196 0.08623 0.09505 0.10544 0.11814 0.12174 0.13035 0.13650 0.14204 0.14734 0.15297 0.15959 0.17046 0.17173 0.17760 0.18121 0.18642 0.19732 0.21578 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13216 0.85956 0.92913 0.90348 0.98503 1.34414 1.15841 0.15263 0.46040 0.36992 1.13227 0.85956 0.94209 0.89161 1.16870 1.10874 1.19304 0.37204 0.37380 0.39038 1.13228 0.85956 0.94087 0.90350 1.16494 1.12454 1.17815 0.40495 0.35918 0.37466 1.13221 0.85947 0.93940 0.88081 1.15534 1.03060 1.28733 0.30804 0.19030 0.44566 1.17438 0.81394 0.74995 0.52405 0.79414 0.93956 0.84740 0.00863 0.10668 0.07141 1.17433 0.81418 0.74685 0.59082 0.93545 0.78256 0.90566 0.14764 0.08284 0.18018 1.17433 0.81418 0.74834 0.59631 0.82049 0.93361 0.86805 0.10676 0.16903 0.14837 1.17428 0.81390 0.76883 0.26359 0.80915 0.93811 0.85032 -0.05593 -0.00104 0.17560 1.17433 0.81388 0.77490 0.27319 0.96442 0.78532 0.83928 -0.01410 0.00882 0.17273 1.17432 0.81406 0.75194 0.51712 0.93772 0.90487 0.80565 0.15138 0.09686 0.21804 1.17427 0.81409 0.74836 0.50780 0.91488 0.92740 0.82247 0.13071 0.07013 0.24317 1.17435 0.81413 0.75247 0.51223 0.90452 0.92893 0.80025 -0.03092 0.15113 0.22230 1.17437 0.81409 0.75238 0.53616 0.93019 0.90587 0.79157 0.11521 0.03248 0.22326 1.17427 0.81429 0.74848 0.68025 0.80560 0.88707 0.97511 0.10961 0.18046 0.18975 0.51780 0.24467 0.52025 0.28748 0.51551 0.23267 0.52018 0.27156 0.52329 0.26640 0.51592 0.21500 0.51945 0.22691 0.52005 0.24640 0.52067 0.24844 0.49320 0.15325 0.49796 0.14682 0.51621 0.25817 0.51674 0.26230 0.51643 0.23257 3.7811 3.4046 1.4423 5.2885 -82.5061 -73.1604 -84.2865 -4.4703 -1.7228 0.9293 -2.5217 6.8239 -4.3022 -4.4703 -1.7228 0.9293 80.2745 18.9605 -7.4891 17.1590 47.7278 8.4630 0.1372 7.5702 18.0719 -9.9223 -2618.2057 -970.2294 -426.2783 -80.0301 -16.0483 -53.8143 -1.6520 -13.3981 39.6765 -567.2148 -525.3365 -218.3469 -37.3289 -53.0569 -35.5488 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806602 0.000000 3.721763 4.289363 0.000000 2.734666 5.512155 4.900591 0.000000 1.494676 2.466275 2.397891 3.692991 0.000000 2.401316 1.464220 2.964772 4.847072 1.531922 0.000000 2.460898 3.847817 1.473595 3.471985 1.533720 2.566534 0.000000 1.414534 3.872088 4.457644 2.401051 2.472037 3.666966 3.210554 0.000000 2.449635 5.179390 5.069711 1.402076 3.509013 4.786722 3.717106 1.427201 0.000000 2.455225 4.053443 5.158915 3.702878 3.169095 4.229435 4.168359 1.409842 2.457659 0.000000 3.739454 6.316615 6.195018 2.496442 4.735032 6.060829 4.948085 2.453675 1.417055 2.825546 0.000000 3.747776 5.436554 6.262342 4.241994 4.488897 5.632236 5.291646 2.451922 2.842737 1.414087 2.453026 0.000000 4.237589 6.419167 6.711717 3.768137 5.126166 6.408064 5.612356 2.824967 2.453999 2.440543 1.414183 1.411083 0.000000 4.195797 6.961680 6.040873 1.465761 5.118694 6.265946 4.687538 3.737090 2.447536 4.904187 2.881317 5.135538 4.294982 0.000000 2.133808 2.712382 2.631080 4.258679 1.107524 2.174622 2.178433 2.586366 3.750157 2.799550 4.746169 4.036829 4.857359 5.660129 0.000000 2.658022 2.133862 3.332151 4.748045 2.169206 1.111169 2.776522 4.060555 4.974720 4.873554 6.341859 6.264089 6.883042 6.077954 3.090050 0.000000 3.374615 2.067408 2.668775 5.702300 2.166941 1.100387 2.855372 4.535569 5.649599 4.980168 6.885733 6.347195 7.177310 7.094603 2.500295 1.803461 0.000000 2.710830 4.131255 2.147165 3.352052 2.173797 2.786092 1.109424 3.656729 3.967853 4.818580 5.299560 5.960167 6.155052 4.455517 3.094494 2.533750 3.184831 0.000000 2.686822 4.633168 2.144746 2.923977 2.172067 3.511181 1.108688 2.937695 3.116868 3.909500 4.193131 4.806794 4.920476 4.008322 2.520449 3.766996 3.867895 1.802463 0.000000 2.670307 3.388629 5.129569 4.561003 3.076142 3.839216 4.341092 2.160600 3.442125 1.096145 3.921397 2.189209 3.441084 5.860453 2.533801 4.633142 4.496036 5.049555 4.319625 0.000000 4.630003 7.305981 6.881806 2.776872 5.621449 6.960443 5.625817 3.451482 2.185835 3.919610 1.094162 3.437869 2.171234 2.565150 5.707027 7.144503 7.784344 5.866416 4.781594 5.015502 0.000000 4.630057 5.906175 6.979959 5.336290 5.240315 6.276606 6.145176 3.441588 3.937370 2.178500 3.446596 1.094638 2.181015 6.208043 4.631544 7.006977 6.913008 6.887448 5.706936 2.524192 4.342146 0.000000 5.332664 7.462604 7.690010 4.661433 6.197598 7.489120 6.634877 3.920350 3.441480 3.436142 2.171960 2.178137 1.095410 4.942147 5.871867 7.978179 8.236633 7.188802 5.878434 4.352900 2.487150 2.516848 0.000000 2.343522 0.993248 4.745245 4.981157 2.574044 1.987582 4.004717 3.319913 4.593445 3.533566 5.695746 4.888814 5.813107 6.402914 2.910579 2.409408 2.873423 4.211925 4.644466 2.981195 6.674322 5.408907 6.850504 0.000000 4.467185 5.244616 0.988980 5.181037 3.275144 3.874157 2.030759 5.117146 5.513178 5.900612 6.588826 6.908975 7.209957 6.143612 3.536050 4.083171 3.564291 2.444187 2.411473 5.979326 7.154210 7.662487 8.143139 5.672693 0.000000 4.661801 7.386746 6.982227 2.133271 5.791081 6.873300 5.578546 4.072690 2.754825 5.101879 2.864165 5.165715 4.209112 1.107160 6.303832 6.677539 7.785744 5.351466 4.947946 6.091843 2.379219 6.193107 4.731159 6.709810 7.161094 0.000000 4.769269 7.560110 6.155544 2.137150 5.510072 6.803536 4.932272 4.133891 2.789259 5.158375 2.870241 5.201457 4.223090 1.107835 5.900613 6.731506 7.538292 4.859069 4.062013 6.162533 2.341902 6.229150 4.729823 7.069963 6.154814 1.809544 0.000000 4.597601 7.233128 6.097119 2.047167 5.409558 6.408577 4.791253 4.446531 3.323469 5.730139 3.953937 6.117367 5.362566 1.099798 6.102589 6.048328 7.200946 4.322931 4.244174 6.606434 3.658749 7.203750 6.039092 6.728078 6.097040 1.804740 1.805191 0.000000 0.8928563 0.4436790 0.3558011 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5871 LenP2D= 19706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.182055257424 -689.233238382039 -0.051183124615 -689.399158533257 -0.165920151217 -689.415093173069 -0.015934639812 -689.423206677085 -0.008113504016 -689.424655178472 -0.001448501386 -689.424665670514 -0.000010492042 -689.424670625991 -0.000004955477 -689.424821454451 -0.000150828461 -689.424821679425 -0.000000224974 -689.424821711297 -0.000000031871 -689.424821784766 -0.000000073469 -689.424821790668 -0.000000005902 -689.424821790904 -0.000000000236 -689.424821790956 -0.000000000051 -689.424821790932 0.000000000024 -689.424821791 16 6.872728135061e+02 -3.467907241099e+03 1.163977433138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48759481e+00 1.33949199e+00 5.67432281e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010241122 0.012849921 -0.030248568 -0.013925168 -0.030080246 -0.002139181 -0.023920628 -0.015043382 0.011595809 -0.029239862 0.018092736 -0.013016699 -0.029561963 0.012753240 0.018649281 0.000395830 0.008031906 -0.002307594 0.015815342 0.007372138 -0.005459281 -0.000456230 -0.012135415 0.005526065 0.022599352 0.004516638 0.003229831 0.003358692 -0.010750892 0.002923832 0.016258782 -0.013622778 0.007928490 0.003010733 -0.012673295 0.005025443 0.005779686 -0.005461476 0.003869270 0.004068646 0.019015558 -0.005423594 0.003379731 -0.004916593 0.004432653 -0.000641093 0.014876861 -0.001137166 -0.000669129 -0.000599965 0.004856552 0.003223046 0.003419588 -0.012737113 0.013802462 -0.001554244 0.000404677 -0.006959861 -0.000655794 -0.001653070 0.000818690 0.007016850 -0.002134755 0.000140473 -0.006021217 0.001824976 0.005645793 -0.001504614 0.002179484 0.013715819 -0.000747088 -0.010192789 -0.005676248 0.010993808 0.010342107 0.008167632 -0.004241192 -0.000361686 0.006544313 -0.001899106 0.006691745 -0.005433716 0.002968051 -0.002668719 0.030248568 0.010937504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.444352469024 -689.444389553975 -0.000037084951 -689.444389094311 0.000000459663 -689.444389853372 -0.000000759061 -689.444389858346 -0.000000004974 -689.444389868297 -0.000000009951 -689.444389868585 -0.000000000287 -689.444389868594 -0.000000000010 -689.444389868593 0.000000000002 -689.444389869 9 6.861785644802e+02 -3.437199318034e+03 1.149446140781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799586 -18.781020 -18.765276 -18.745377 -9.971393 -9.962578 -9.957670 -9.954696 -9.946280 -9.932896 -9.913917 -9.912279 -9.910947 -9.907968 -0.978381 -0.955169 -0.929419 -0.911590 -0.778548 -0.711019 -0.688930 -0.671277 -0.636216 -0.608805 -0.565390 -0.544278 -0.524134 -0.492453 -0.472688 -0.457530 -0.437891 -0.434286 -0.419875 -0.413511 -0.402400 -0.397222 -0.390286 -0.380427 -0.362797 -0.356301 -0.339413 -0.334957 -0.324714 -0.301187 -0.293446 -0.285260 -0.281869 -0.264245 -0.238456 -0.223447 -0.219048 -0.208048 -0.194619 -0.043120 -0.031704 0.012756 0.032677 0.064466 0.077375 0.085399 0.091555 0.107501 0.114856 0.124414 0.128051 0.133854 0.137268 0.143103 0.150468 0.158588 0.162698 0.164519 0.172039 0.174208 0.181639 0.199261 0.224765 0.234853 0.238140 0.240538 0.250767 0.260567 0.268990 0.285551 0.289768 0.300889 0.308663 0.316996 0.330238 0.347735 0.349724 0.355517 0.362778 0.374051 0.374777 0.388705 0.390197 0.396074 0.401050 0.405639 0.416571 0.429500 0.446142 0.448979 0.471661 0.486394 0.494191 0.521899 0.576232 0.590248 0.608459 0.615862 0.641893 0.647527 0.657308 0.671096 0.707693 0.728644 0.758113 0.769581 0.778538 0.831980 0.853259 0.864532 0.875924 0.893897 0.904701 0.925920 0.927214 0.943315 0.962549 0.976994 0.983305 1.024071 1.038401 1.040558 1.064712 1.094007 1.098644 1.108036 1.137284 1.168931 1.171411 1.183755 1.211487 1.233937 1.265519 1.341455 1.345663 1.460711 1.644357 1.684556 1.762592 1.789872 22.275246 22.463102 22.508449 22.534295 22.577030 22.587884 22.627496 22.654915 22.667065 22.767919 41.472322 41.501820 41.558023 41.568132 29.116417 29.117134 29.119231 29.118966 15.955997 15.955763 15.958242 15.958099 15.959043 15.958545 15.954807 15.955968 15.954635 15.956033 2.491169 2.498126 2.566678 2.578477 1.577804 1.689001 1.696558 1.727883 1.678880 1.678633 1.585629 1.635892 1.540671 1.325565 1.563918 1.465714 1.449622 1.675913 1.176282 1.442186 1.317432 1.263282 1.401867 1.409983 1.395805 1.448754 1.439588 1.332283 1.447289 1.874749 2.116783 1.835092 1.780787 2.123518 1.918104 2.184434 1.683319 2.225413 1.807323 1.487761 1.622948 1.896725 1.782516 1.698558 1.702567 1.296479 1.721727 1.542314 1.694261 1.592949 1.222250 1.390177 1.456212 1.253946 1.453594 1.255604 1.857374 1.576990 1.500882 1.491997 1.837545 1.889814 1.304812 1.292790 1.178514 1.763629 1.439752 1.741613 1.620102 1.413979 2.052104 1.368740 1.477605 1.677097 1.531410 1.491900 1.668052 1.562445 1.781048 2.269677 1.630924 1.898018 1.895414 2.030303 1.640648 2.077171 2.165544 1.816823 2.129443 2.065066 1.921071 2.078191 1.651350 1.979239 2.168875 2.767664 1.952494 2.948482 2.333900 2.247058 2.029646 2.354804 2.869500 2.543639 2.679527 2.639596 2.585844 2.854845 2.927402 3.151810 2.932279 2.793001 3.006565 2.824988 2.860076 2.757316 2.859499 2.877596 2.974497 2.759968 2.581140 2.735708 2.772283 2.801585 2.755259 2.862744 2.811752 2.727831 2.834289 2.777361 2.816409 2.865663 2.724891 3.120129 2.860220 2.912246 4.667652 4.711393 5.424667 5.431650 57.407864 57.411065 57.390650 57.405184 57.406465 57.397069 57.379678 57.395126 57.397303 57.382036 105.852126 105.850953 105.841018 105.841150 6.861785644802D+02 PT1971.800S 2017-06-13T17:45:45.000+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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.294852 -0.432233 -0.442631 -0.229161 -0.030156 -0.360501 -0.379469 0.263175 0.207227 -0.371946 -0.353281 -0.229392 -0.275562 -0.564898 0.237538 0.192268 0.251814 0.208254 0.210310 0.269079 0.253637 0.233555 0.230896 0.353542 0.355214 0.225618 0.220956 0.250997 0.00000 -9.96258 -9.95767 -9.95470 -9.94628 -9.93290 -9.91392 -9.91228 -9.91095 -9.90797 -0.97838 -0.95517 -0.92942 -0.91159 -0.77855 -0.71102 -0.68893 -0.67128 -0.63622 -0.60881 -0.56539 -0.54428 -0.52413 -0.49245 -0.47269 -0.45753 -0.43789 -0.43429 -0.41987 -0.41351 -0.40240 -0.39722 -0.39029 -0.38043 -0.36280 -0.35630 -0.33941 -0.33496 -0.32471 -0.30119 -0.29345 -0.28526 -0.28187 -0.26425 -0.23846 -0.22345 -0.21905 -0.20805 -0.19462 -0.04312 -0.03170 0.01276 0.03268 0.06447 0.07737 0.08540 0.09155 0.10750 0.11486 0.12441 0.12805 0.13385 0.13727 0.14310 0.15047 0.15859 0.16270 0.16452 0.17204 0.17421 0.18164 0.19926 0.22476 0.23485 0.23814 0.24054 0.25077 0.26057 0.26899 0.28555 0.28977 0.30089 0.30866 0.31700 0.33024 0.34774 0.34972 0.35552 0.36278 0.37405 0.37478 0.38870 0.39020 0.39607 0.40105 0.40564 0.41657 0.42950 0.44614 0.44898 0.47166 0.48639 0.49419 0.52190 0.57623 0.59025 0.60846 0.61586 0.64189 0.64753 0.65731 0.67110 0.70769 0.72864 0.75811 0.76958 0.77854 0.83198 0.85326 0.86453 0.87592 0.89390 0.90470 0.92592 0.92721 0.94331 0.96255 0.97699 0.98330 1.02407 1.03840 1.04056 1.06471 1.09401 1.09864 1.10804 1.13728 1.16893 1.17141 1.18375 1.21149 1.23394 1.26552 1.34146 1.34566 1.46071 1.64436 1.68456 1.76259 1.78987 22.27525 22.46310 22.50845 22.53429 22.57703 22.58788 22.62750 22.65491 22.66707 22.76792 41.47232 41.50182 41.55802 41.56813 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79959 -18.78102 -18.76528 -18.74538 -9.97139 -9.96258 -9.95767 -9.95470 -9.94628 -9.93290 -9.91392 -9.91228 -9.91095 -9.90797 -0.97838 -0.95517 -0.92942 -0.91159 -0.77855 -0.71102 -0.68893 -0.67128 -0.63622 -0.60881 -0.56539 -0.54428 -0.52413 -0.49245 -0.47269 -0.45753 -0.43789 -0.43429 -0.41987 -0.41351 -0.40240 -0.39722 -0.39029 -0.38043 -0.36280 -0.35630 -0.33941 -0.33496 -0.32471 -0.30119 -0.29345 -0.28526 -0.28187 -0.26425 -0.23846 -0.22345 -0.21905 -0.20805 -0.19462 -0.04312 -0.03170 0.01276 0.03268 0.06447 0.07737 0.08540 0.09155 0.10750 0.11486 0.12441 0.12805 0.13385 0.13727 0.14310 0.15047 0.15859 0.16270 0.16452 0.17204 0.17421 0.18164 0.19926 0.22476 0.23485 0.23814 0.24054 0.25077 0.26057 0.26899 0.28555 0.28977 0.30089 0.30866 0.31700 0.33024 0.34774 0.34972 0.35552 0.36278 0.37405 0.37478 0.38870 0.39020 0.39607 0.40105 0.40564 0.41657 0.42950 0.44614 0.44898 0.47166 0.48639 0.49419 0.52190 0.57623 0.59025 0.60846 0.61586 0.64189 0.64753 0.65731 0.67110 0.70769 0.72864 0.75811 0.76958 0.77854 0.83198 0.85326 0.86453 0.87592 0.89390 0.90470 0.92592 0.92721 0.94331 0.96255 0.97699 0.98330 1.02407 1.03840 1.04056 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85942 0.93738 0.92560 0.96824 1.33799 1.12255 0.18908 0.46879 0.38224 1.13236 0.85948 0.94726 0.90745 1.14050 1.07095 1.22323 0.36607 0.36448 0.43077 1.13236 0.85951 0.94348 0.91924 1.15098 1.12398 1.16010 0.42089 0.37144 0.37959 1.13234 0.85934 0.94604 0.90476 1.14299 0.99155 1.29201 0.33410 0.19228 0.46018 1.17451 0.81390 0.75259 0.54705 0.76578 0.92596 0.84027 0.02064 0.10967 0.08062 1.17439 0.81420 0.74490 0.60457 0.93089 0.76530 0.89779 0.15260 0.07451 0.17344 1.17442 0.81420 0.74782 0.61378 0.81602 0.91866 0.84783 0.11367 0.15367 0.14948 1.17439 0.81394 0.76536 0.33407 0.79039 0.92531 0.82927 -0.04240 -0.00932 0.18245 1.17444 0.81392 0.77254 0.33672 0.94502 0.76857 0.82396 -0.00710 -0.01272 0.18566 1.17438 0.81408 0.75241 0.53325 0.92726 0.90016 0.79265 0.12825 0.09282 0.22395 1.17432 0.81413 0.74756 0.52239 0.90257 0.91997 0.81289 0.12296 0.06721 0.24890 1.17439 0.81418 0.75247 0.52452 0.89337 0.92660 0.79254 -0.01942 0.14177 0.22896 1.17441 0.81414 0.75322 0.54140 0.92614 0.89638 0.78282 0.11076 0.01399 0.22760 1.17435 0.81430 0.74813 0.68907 0.82014 0.84911 0.96552 0.12835 0.16006 0.19099 0.51336 0.24625 0.51233 0.30032 0.51227 0.24327 0.51250 0.28101 0.51475 0.26729 0.51163 0.23345 0.51552 0.24250 0.51523 0.25455 0.51574 0.25785 0.48301 0.16594 0.48873 0.15895 0.51120 0.26307 0.51184 0.26996 0.51298 0.24119 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.323609 -0.442546 -0.461574 -0.255597 -0.030978 -0.332585 -0.349559 0.236527 0.198981 -0.339220 -0.332906 -0.229385 -0.240856 -0.540024 0.240384 0.187345 0.244459 0.206491 0.217959 0.254926 0.241982 0.230222 0.226419 0.351055 0.352323 0.225736 0.218201 0.245829 0.00000 1.62009785e+00 1.39015099e+00 6.09885728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1179 3.5334 1.5502 5.6431 -84.1133 -71.0312 -85.0325 -4.7655 -2.1030 0.3448 -4.0543 9.0278 -4.9735 -4.7655 -2.1030 0.3448 85.1042 23.7831 -7.9757 18.1240 47.5981 12.2328 -0.3779 10.7236 15.1873 -9.4233 -2666.1537 -1038.8120 -415.4242 -54.9457 -50.5737 -16.2370 -6.1137 -50.3241 33.5394 -590.5869 -530.2154 -229.4587 -42.6797 -57.4300 -21.3979 0 -689.4443899 4.322E-9 1.815E-5 -3.0142656,6.7119612,-3.6976956,-3.5430679,-1.5635463,0.2563656 C01 [X(C10H14O4)] 1.6200979 1.390151 0.6098857 @ 0.000040523 -0.000005259 -0.000017589 -0.000004682 0.000033571 0.000011177 0.000008164 -0.000008192 0.000001797 0.000068544 -0.000003053 0.000023745 -0.000042511 0.000023839 0.000033983 0.000013087 -0.000047016 -0.000027636 -0.000011821 -0.000010134 0.000007794 -0.000030463 -0.000003485 -0.000010224 -0.000011348 0.000046982 -0.000020322 0.000007533 -0.000000260 -0.000000700 0.000002053 -0.000003373 0.000000465 -0.000006489 -0.000010782 -0.000003672 0.000008278 0.000004389 0.000002858 -0.000069032 -0.000046650 -0.000003597 0.000002040 -0.000006097 0.000001326 -0.000005900 0.000012310 0.000000278 -0.000003945 0.000005378 0.000007185 0.000005653 0.000008058 -0.000003594 0.000006171 -0.000002652 -0.000001997 -0.000003388 -0.000001888 -0.000000900 0.000004340 0.000004185 -0.000000408 -0.000001313 -0.000003350 -0.000003278 0.000002102 -0.000001487 -0.000002659 0.000003177 -0.000002203 0.000000117 -0.000003321 0.000000771 -0.000000759 0.000009121 0.000002212 0.000000793 0.000008484 0.000004622 0.000005996 0.000004944 0.000009565 -0.000000180 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000084154 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17232.inp" -scrdir="/scratch/" chk=000084154-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 000084154 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000073 0.000022 0.025363 0.009607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.943374e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.1302272649 168 392 168 53 53 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 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806602 0.000000 3.721763 4.289362 0.000000 2.734667 5.512156 4.900591 0.000000 1.494676 2.466275 2.397891 3.692992 0.000000 2.401316 1.464219 2.964772 4.847072 1.531922 0.000000 2.460897 3.847816 1.473595 3.471985 1.533719 2.566533 0.000000 1.414534 3.872088 4.457645 2.401052 2.472036 3.666965 3.210553 0.000000 2.449635 5.179390 5.069711 1.402077 3.509013 4.786722 3.717106 1.427201 0.000000 2.455225 4.053443 5.158915 3.702878 3.169095 4.229435 4.168358 1.409842 2.457658 0.000000 3.739454 6.316615 6.195018 2.496443 4.735032 6.060829 4.948085 2.453676 1.417055 2.825546 0.000000 3.747776 5.436555 6.262343 4.241994 4.488897 5.632237 5.291646 2.451923 2.842737 1.414087 2.453025 0.000000 4.237589 6.419166 6.711717 3.768137 5.126166 6.408064 5.612356 2.824967 2.453999 2.440542 1.414183 1.411083 0.000000 4.195797 6.961680 6.040873 1.465760 5.118693 6.265946 4.687537 3.737090 2.447536 4.904186 2.881317 5.135538 4.294982 0.000000 2.133807 2.712382 2.631080 4.258679 1.107524 2.174622 2.178433 2.586366 3.750157 2.799550 4.746169 4.036829 4.857359 5.660129 0.000000 2.658022 2.133862 3.332152 4.748045 2.169206 1.111169 2.776522 4.060555 4.974720 4.873554 6.341859 6.264090 6.883043 6.077955 3.090050 0.000000 3.374616 2.067407 2.668775 5.702301 2.166942 1.100388 2.855373 4.535569 5.649599 4.980168 6.885734 6.347196 7.177309 7.094603 2.500295 1.803461 0.000000 2.710830 4.131254 2.147165 3.352052 2.173796 2.786091 1.109423 3.656729 3.967853 4.818580 5.299560 5.960167 6.155052 4.455517 3.094494 2.533750 3.184831 0.000000 2.686821 4.633168 2.144746 2.923978 2.172067 3.511180 1.108687 2.937694 3.116868 3.909499 4.193131 4.806794 4.920476 4.008322 2.520449 3.766996 3.867895 1.802462 0.000000 2.670307 3.388629 5.129569 4.561004 3.076142 3.839216 4.341092 2.160600 3.442125 1.096146 3.921397 2.189210 3.441084 5.860453 2.533800 4.633143 4.496036 5.049554 4.319624 0.000000 4.630003 7.305981 6.881807 2.776872 5.621448 6.960443 5.625817 3.451482 2.185835 3.919609 1.094162 3.437868 2.171234 2.565150 5.707027 7.144504 7.784344 5.866416 4.781595 5.015502 0.000000 4.630057 5.906175 6.979960 5.336290 5.240316 6.276606 6.145176 3.441589 3.937370 2.178500 3.446596 1.094638 2.181015 6.208043 4.631544 7.006978 6.913008 6.887448 5.706937 2.524193 4.342146 0.000000 5.332663 7.462604 7.690010 4.661433 6.197598 7.489119 6.634877 3.920351 3.441479 3.436142 2.171960 2.178136 1.095411 4.942146 5.871867 7.978179 8.236633 7.188802 5.878433 4.352900 2.487149 2.516847 0.000000 2.343522 0.993249 4.745246 4.981157 2.574045 1.987582 4.004718 3.319913 4.593445 3.533566 5.695746 4.888815 5.813106 6.402913 2.910579 2.409408 2.873424 4.211925 4.644466 2.981196 6.674322 5.408907 6.850504 0.000000 4.467185 5.244616 0.988980 5.181037 3.275144 3.874158 2.030759 5.117147 5.513179 5.900612 6.588827 6.908976 7.209957 6.143612 3.536051 4.083172 3.564292 2.444187 2.411473 5.979327 7.154210 7.662488 8.143139 5.672694 0.000000 4.661801 7.386746 6.982227 2.133270 5.791081 6.873300 5.578546 4.072690 2.754825 5.101879 2.864166 5.165715 4.209112 1.107160 6.303832 6.677539 7.785745 5.351466 4.947946 6.091843 2.379219 6.193107 4.731158 6.709810 7.161094 0.000000 4.769269 7.560110 6.155545 2.137150 5.510072 6.803536 4.932272 4.133891 2.789259 5.158375 2.870242 5.201458 4.223090 1.107835 5.900613 6.731506 7.538292 4.859069 4.062014 6.162533 2.341902 6.229150 4.729823 7.069963 6.154814 1.809544 0.000000 4.597601 7.233128 6.097119 2.047167 5.409558 6.408577 4.791253 4.446530 3.323470 5.730139 3.953937 6.117367 5.362566 1.099799 6.102589 6.048328 7.200946 4.322931 4.244174 6.606434 3.658750 7.203751 6.039092 6.728078 6.097040 1.804740 1.805192 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,10,6,7,5,9,8,2,3,4,1/E:(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28OOOOCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s4s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8928563 0.4436790 0.3558011 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= 6328 NPrTT= 32214 LenC2= 5871 LenP2D= 19706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.220104031638 -689.255624600508 -0.035520568870 -689.416139673903 -0.160515073395 -689.433125175280 -0.016985501376 -689.442484044501 -0.009358869221 -689.444265610897 -0.001781566396 -689.444282212616 -0.000016601719 -689.444288792453 -0.000006579837 -689.444375259133 -0.000086466680 -689.444375450776 -0.000000191643 -689.444375492062 -0.000000041286 -689.444375557860 -0.000000065798 -689.444375562911 -0.000000005051 -689.444375563180 -0.000000000269 -689.444375563243 -0.000000000064 -689.444375563232 0.000000000011 -689.444375563 16 6.861786356597e+02 -3.437199454076e+03 1.149446215588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.26D+02 9.26D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 6.06D+01 1.63D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 3.57D-01 6.24D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 8.51D-05 8.73D-04. 54 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 7.88D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 8.81D-13 1.30D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 4.68D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.518 -2.218 136.450 6.792 -11.226 82.342 247.854 -1.188 247.342 22.255 -34.774 136.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.400S 2017-06-14T21:31:33.000+02:00 -18.79959 -18.78102 -18.76527 -18.74538 -9.97139 -9.96258 -9.95767 -9.95470 -9.94628 -9.93290 -9.91391 -9.91228 -9.91095 -9.90797 -0.97838 -0.95517 -0.92942 -0.91159 -0.77855 -0.71102 -0.68893 -0.67128 -0.63622 -0.60881 -0.56539 -0.54428 -0.52413 -0.49245 -0.47269 -0.45753 -0.43789 -0.43428 -0.41988 -0.41351 -0.40240 -0.39722 -0.39028 -0.38043 -0.36280 -0.35630 -0.33941 -0.33496 -0.32471 -0.30119 -0.29345 -0.28526 -0.28187 -0.26424 -0.23845 -0.22344 -0.21905 -0.20805 -0.19462 -0.04312 -0.03170 0.01276 0.03268 0.06447 0.07738 0.08540 0.09156 0.10750 0.11486 0.12441 0.12805 0.13386 0.13727 0.14310 0.15047 0.15859 0.16270 0.16452 0.17204 0.17421 0.18164 0.19926 0.22477 0.23485 0.23814 0.24054 0.25077 0.26057 0.26900 0.28555 0.28977 0.30090 0.30866 0.31700 0.33024 0.34774 0.34972 0.35552 0.36278 0.37405 0.37477 0.38871 0.39019 0.39607 0.40103 0.40564 0.41657 0.42950 0.44615 0.44898 0.47168 0.48639 0.49422 0.52191 0.57625 0.59025 0.60846 0.61586 0.64190 0.64754 0.65732 0.67109 0.70769 0.72865 0.75812 0.76958 0.77854 0.83198 0.85326 0.86454 0.87593 0.89390 0.90470 0.92592 0.92722 0.94332 0.96255 0.97700 0.98330 1.02407 1.03840 1.04056 1.06473 1.09401 1.09865 1.10803 1.13728 1.16893 1.17141 1.18376 1.21149 1.23394 1.26552 1.34146 1.34567 1.46071 1.64436 1.68456 1.76260 1.78987 22.27525 22.46310 22.50845 22.53430 22.57703 22.58788 22.62750 22.65492 22.66707 22.76792 41.47232 41.50182 41.55802 41.56814 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.323640 -0.442552 -0.461580 -0.255619 -0.030976 -0.332556 -0.349523 0.236593 0.199063 -0.339251 -0.332970 -0.229391 -0.240835 -0.540041 0.240377 0.187334 0.244449 0.206485 0.217951 0.254932 0.241963 0.230223 0.226409 0.351055 0.352321 0.225741 0.218198 0.245839 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 O O O O C C C C C C C C C C -0.323640 -0.091497 -0.109258 -0.255619 0.209402 0.099227 0.074914 0.236593 0.199063 -0.084319 -0.091007 0.000832 -0.014426 0.149737 0.00000 1.60563807e+00 1.44414230e+00 5.15523371e-01 1.47518157e+02 -2.21842916e+00 1.36450302e+02 6.79194720e+00 -1.12256866e+01 8.23418409e+01 -6.3151 -0.0011 -0.0010 -0.0007 3.2300 10.7542 19.8129 28.5080 67.0339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6549 28.2524 67.0231 97.5712 100.9669 113.8842 169.8187 177.2969 200.5563 236.9835 242.2657 253.6317 299.4611 330.4881 373.8899 426.5656 453.7437 479.1510 492.9869 513.7876 541.2084 568.4470 596.0179 709.4997 744.7709 753.5579 779.3054 840.5520 858.6190 906.5321 925.2805 966.3734 968.0184 981.0619 983.5892 1020.1171 1038.0087 1054.4267 1100.9804 1107.7189 1111.7131 1148.1353 1168.2323 1173.2145 1187.3294 1212.2822 1217.1119 1237.7577 1263.2865 1301.1721 1317.6790 1342.0889 1378.4721 1385.2544 1407.0879 1425.9192 1442.0221 1461.8861 1467.2806 1469.6505 1471.9036 1485.9974 1589.3819 1599.0472 2959.4173 2964.0487 2966.2322 3012.7944 3033.6171 3047.8298 3111.7297 3125.5953 3132.1431 3140.4470 3156.8363 3170.8991 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