Gaussian 09 GINC-KIMIK2031 CBGUSER 000092236 EM64L-G09RevD.01 20-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 204.13729999999993 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28666.inp" -scrdir="/scratch/" chk=000092236.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 000092236 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 8 16 28 16 5 7 11 9 12 7 10 17 13 16 18 10 19 20 14 21 15 22 23 24 25 15 26 27 1.3609 1.4268 1.3579 0.981 1.2242 1.4154 1.4043 1.4044 1.4043 1.4045 1.3952 1.3917 1.0886 1.5186 1.5143 1.0977 1.3951 1.0881 1.0866 1.3952 1.088 1.3951 1.0881 1.096 1.0953 1.0944 1.3918 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 5 5 7 4 4 9 1 1 7 4 4 6 1 1 1 13 13 16 5 5 10 6 6 9 4 4 14 5 5 15 8 8 8 23 23 24 11 11 15 12 12 14 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 28 7 11 11 9 12 12 7 10 10 6 17 17 13 16 18 16 18 18 10 19 19 9 20 20 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 3 8 8 117.0736 111.8807 119.2757 119.2706 121.4537 119.2714 119.2757 121.4529 119.9913 119.9697 120.039 120.6814 119.6454 119.6703 108.0019 108.4601 111.6574 111.2713 109.4459 108.0254 120.6814 120.5331 118.7855 120.0511 120.3257 119.6232 120.6779 120.5465 118.7756 120.686 120.5334 118.7806 110.911 110.6042 111.6592 106.9043 108.0304 108.5644 120.0584 119.9423 119.9993 120.0313 119.9544 120.0143 122.966 112.2666 124.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 28 28 7 7 11 11 5 5 11 11 5 5 7 7 4 4 12 12 4 4 9 9 1 1 10 10 1 1 7 7 1 1 1 16 16 16 18 18 18 1 1 13 13 18 18 5 5 19 19 4 4 21 21 5 5 22 22 11 11 26 26 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 6 6 8 8 8 16 16 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 7 10 13 16 18 3 8 9 12 9 12 6 17 6 17 14 21 14 21 10 19 10 19 15 22 15 22 4 17 4 17 9 20 9 20 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 6 20 6 20 15 26 15 26 14 27 14 27 12 27 12 27 59.9917 -120.0017 120.5112 -118.7831 0.135 -0.3824 -179.4273 0.0009 179.9913 -179.9907 -0.0003 0.009 179.3802 -179.9995 -0.6283 -0.0068 179.9896 -179.9983 -0.0018 -0.0077 179.9881 -179.9979 -0.0021 0.0097 -179.9896 179.9998 0.0006 179.9943 0.6233 -0.0123 -179.3833 179.9988 0.031 0.0054 -179.9624 60.2263 -58.2109 -179.2262 -58.707 -177.1442 61.8404 -178.021 63.5418 -57.4735 176.7834 -2.2413 -64.5579 116.4174 55.5995 -123.4251 0.0046 179.9727 -179.9912 -0.0232 0.0047 -179.9955 -179.9918 0.008 -0.0119 -179.9993 179.9874 0.0 0.0046 179.992 -179.9952 -0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 7260 NPrTT= 37500 LenC2= 6543 LenP2D= 22010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.93D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00453 0.00547 0.01829 0.01983 0.01998 0.02006 0.02085 0.02090 0.02092 0.02093 0.02097 0.02149 0.02164 0.02168 0.02176 0.02180 0.02242 0.02332 0.02952 0.03826 0.05057 0.05742 0.05869 0.06075 0.07840 0.13381 0.14393 0.15955 0.16000 0.16000 0.16001 0.16007 0.16020 0.16074 0.16139 0.16272 0.17584 0.18782 0.21165 0.21999 0.22240 0.22542 0.23991 0.24460 0.24741 0.25180 0.26006 0.29896 0.30717 0.32593 0.34032 0.34166 0.34318 0.34362 0.35014 0.35039 0.35049 0.35229 0.35262 0.35324 0.35473 0.38026 0.38925 0.41310 0.41801 0.42177 0.43911 0.44981 0.45396 0.45720 0.45824 0.46490 0.48115 0.50843 0.51226 0.56676 0.92211 RFO step: Lambda=-1.97398788D-08. 1 2 0.00044822 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.66762 2.77245 2.65613 1.88268 2.35064 2.73731 2.71347 2.71085 2.71452 2.70675 2.64252 2.70710 2.06925 2.89999 2.90894 2.09045 2.62784 2.07160 2.06723 2.64140 2.07263 2.64138 2.07264 2.08347 2.08325 2.08626 2.70390 2.07063 2.06998 2.06206 1.91346 2.08842 2.07137 2.12340 2.06923 2.08180 2.13216 2.18728 1.98336 2.11247 2.08994 2.06449 2.12875 1.85091 1.93420 1.92677 1.91638 1.93818 1.89748 2.11443 2.07711 2.09164 2.09188 2.06275 2.12856 2.10853 2.07629 2.09836 2.10853 2.07433 2.10033 1.91880 1.90937 1.92952 1.90159 1.90478 1.89945 2.10202 2.09485 2.08631 2.09412 2.09993 2.08914 2.14597 1.92009 2.21613 -0.00915 -3.13776 2.95825 -1.24604 0.85725 -0.01881 3.07793 -0.00191 3.14066 3.14077 0.00016 -0.00072 3.13588 3.13975 -0.00684 0.00061 3.14120 -3.13987 0.00072 0.00276 -3.13802 -3.13985 0.00256 -0.00084 3.14106 -3.14141 0.00048 -3.12510 0.02168 0.00260 -3.13380 3.12743 -0.01781 -0.00180 3.13615 1.03661 -1.05092 3.14077 -1.05397 -3.14150 1.05019 3.13018 1.04264 -1.04885 2.40121 -0.78749 -1.84297 1.25151 0.28060 -2.90810 -0.00095 -3.13875 3.13983 0.00202 -0.00071 3.14132 -3.14129 0.00075 0.00075 -3.14121 -3.14115 0.00007 0.00003 -3.14119 3.14118 -0.00004 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00025 -0.00022 -0.00021 -0.00015 -0.00016 0.00004 0.00011 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00006 0.00011 0.00003 0.00008 -0.00005 -0.00007 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00101 0.00108 0.00103 0.00110 0.00100 0.00107 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00006 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00008 -0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00008 -0.00011 -0.00008 -0.00002 -0.00003 -0.00008 -0.00005 0.00009 0.00023 0.00008 0.00006 0.00003 0.00001 -0.00001 0.00007 0.00005 0.00012 0.00001 0.00000 -0.00004 -0.00005 -0.00007 -0.00008 -0.00005 -0.00006 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00009 -0.00008 -0.00016 0.00003 0.00006 0.00009 0.00012 0.00031 0.00033 0.00034 0.00037 0.00039 0.00040 0.00029 0.00031 0.00031 -0.00070 -0.00054 -0.00075 -0.00060 -0.00068 -0.00052 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00011 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00012 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00008 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00003 0.00007 -0.00009 -0.00033 -0.00024 -0.00023 -0.00023 -0.00020 0.00013 0.00034 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00005 -0.00007 -0.00002 0.00000 0.00006 0.00008 0.00029 0.00031 0.00031 0.00034 0.00036 0.00037 0.00026 0.00028 0.00029 0.00031 0.00054 0.00028 0.00050 0.00032 0.00055 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.66766 2.77247 2.65603 1.88267 2.35065 2.73728 2.71346 2.71087 2.71451 2.70677 2.64251 2.70711 2.06924 2.89997 2.90893 2.09047 2.62784 2.07160 2.06723 2.64138 2.07263 2.64136 2.07264 2.08347 2.08325 2.08626 2.70392 2.07063 2.06998 2.06218 1.91344 2.08843 2.07137 2.12339 2.06924 2.08180 2.13215 2.18735 1.98328 2.11248 2.08992 2.06448 2.12877 1.85088 1.93415 1.92677 1.91643 1.93817 1.89753 2.11443 2.07709 2.09167 2.09187 2.06271 2.12860 2.10853 2.07627 2.09839 2.10853 2.07431 2.10035 1.91883 1.90934 1.92955 1.90158 1.90476 1.89944 2.10202 2.09488 2.08628 2.09412 2.09996 2.08911 2.14600 1.92015 2.21604 -0.00948 -3.13800 2.95801 -1.24627 0.85705 -0.01868 3.07827 -0.00186 3.14070 3.14079 0.00016 -0.00073 3.13589 3.13978 -0.00679 0.00061 3.14120 -3.13991 0.00069 0.00271 -3.13806 -3.13987 0.00253 -0.00084 3.14106 -3.14143 0.00047 -3.12506 0.02170 0.00255 -3.13387 3.12741 -0.01781 -0.00173 3.13623 1.03689 -1.05062 3.14108 -1.05363 -3.14114 1.05055 3.13043 1.04292 -1.04857 2.40152 -0.78695 -1.84270 1.25201 0.28092 -2.90756 -0.00096 -3.13879 3.13981 0.00198 -0.00071 3.14133 -3.14129 0.00075 0.00076 -3.14121 -3.14115 0.00007 0.00002 -3.14120 3.14117 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.001920 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.656425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 8 16 28 16 5 7 11 9 12 7 10 17 13 16 18 10 19 20 14 21 15 22 23 24 25 15 26 27 1.4116 1.4671 1.4056 0.9963 1.2439 1.4485 1.4359 1.4345 1.4365 1.4324 1.3984 1.4325 1.095 1.5346 1.5393 1.1062 1.3906 1.0962 1.0939 1.3978 1.0968 1.3978 1.0968 1.1025 1.1024 1.104 1.4308 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 16 5 5 7 4 4 9 1 1 7 4 4 6 1 1 1 13 13 16 5 5 10 6 6 9 4 4 14 5 5 15 8 8 8 23 23 24 11 11 15 12 12 14 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 28 7 11 11 9 12 12 7 10 10 6 17 17 13 16 18 16 18 18 10 19 19 9 20 20 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 3 8 8 118.1474 109.6331 119.6575 118.6807 121.6618 118.5582 119.2782 122.1635 125.3219 113.6382 121.0356 119.7445 118.2867 121.9682 106.0493 110.8217 110.3959 109.8006 111.0495 108.7176 121.1481 119.0094 119.8424 119.8557 118.1867 121.9572 120.8097 118.9629 120.2274 120.81 118.8501 120.3399 109.939 109.3989 110.5533 108.9533 109.1356 108.8303 120.4371 120.0262 119.5366 119.9843 120.3169 119.6988 122.9551 110.013 126.975 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 6 28 28 7 7 11 11 5 5 11 11 5 5 7 7 4 4 12 12 4 4 9 9 1 1 10 10 1 1 7 7 1 1 1 16 16 16 18 18 18 1 1 13 13 18 18 5 5 19 19 4 4 21 21 5 5 22 22 11 11 26 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 6 6 8 8 8 16 16 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 7 10 13 16 18 3 8 9 12 9 12 6 17 6 17 14 21 14 21 10 19 10 19 15 22 15 22 4 17 4 17 9 20 9 20 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 6 20 6 20 15 26 15 26 14 27 14 27 12 27 12 -0.5242 -179.7802 169.495 -71.3931 49.117 -1.0777 176.3526 -0.1095 179.9466 179.9531 0.0092 -0.0412 179.6724 179.8943 -0.3921 0.0347 179.9772 -179.9014 0.0411 0.1579 -179.7955 -179.8999 0.1467 -0.048 179.9693 -179.9898 0.0275 -179.0553 1.242 0.1492 -179.5535 179.1885 -1.0202 -0.103 179.6883 59.3933 -60.2135 179.9526 -60.3881 -179.9949 60.1712 179.3458 59.739 -60.0949 137.5792 -45.12 -105.5946 71.7063 16.077 -166.6221 -0.0542 -179.8374 179.8988 0.1156 -0.0407 179.9845 -179.9825 0.0427 0.0429 -179.9784 -179.9746 0.0041 0.0017 -179.9772 179.9765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600044 0.000000 2.686964 2.269732 0.000000 3.672988 5.897806 5.170217 0.000000 4.169551 6.908080 6.161203 1.415384 0.000000 1.360947 4.525767 3.664697 2.432737 2.808603 0.000000 2.386829 4.606900 3.809287 1.404342 2.433000 1.395176 0.000000 1.426780 2.386486 2.430082 4.297305 4.983706 2.378111 2.978324 0.000000 3.656438 6.834761 6.052730 2.432941 1.404335 2.414077 2.788770 4.628371 0.000000 2.383588 5.762282 4.946912 2.808454 2.432642 1.391746 2.414019 3.452456 1.395072 0.000000 4.836810 6.455964 5.826201 1.404351 2.432945 3.723830 2.450019 5.269744 3.712071 4.212733 0.000000 5.573938 8.195842 7.488075 2.433108 1.404466 4.212998 3.712262 6.350058 2.450103 3.723829 2.788822 0.000000 2.383540 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 1.13217 0.85953 0.93274 0.89811 1.01023 1.31604 1.16158 0.16932 0.43041 0.34895 1.13227 0.85946 0.94979 0.86690 1.15789 1.11596 1.20781 0.37291 0.32647 0.41329 1.13251 0.85916 0.97868 0.83730 1.13760 1.17695 1.07561 0.39545 0.38796 0.21223 1.17428 0.81375 0.75940 0.38851 0.93322 0.93499 0.78029 -0.16743 -0.23986 0.19168 1.17426 0.81378 0.75906 0.39312 0.93596 0.92992 0.78935 -0.13629 -0.25258 0.19489 1.17435 0.81394 0.77306 0.27752 0.78159 0.97328 0.82181 -0.03923 -0.12781 0.19656 1.17427 0.81392 0.74586 0.56451 0.92818 0.93057 0.79723 0.13178 0.23740 0.26046 1.17435 0.81401 0.74928 0.54509 0.87691 0.88079 0.83711 0.05546 0.06245 0.07240 1.17435 0.81399 0.75345 0.53924 0.92878 0.93893 0.76106 0.14163 0.10943 0.24590 1.17433 0.81402 0.75064 0.54275 0.93199 0.93460 0.77742 0.08284 0.16530 0.24339 1.17434 0.81400 0.75268 0.53559 0.93229 0.93382 0.76793 0.12476 0.14686 0.24688 1.17435 0.81399 0.75354 0.53574 0.92506 0.94364 0.76172 0.07982 0.19101 0.24520 1.17419 0.81427 0.72803 0.69061 0.91242 0.89011 0.93312 0.18081 0.16190 0.21658 1.17437 0.81411 0.75524 0.51297 0.92778 0.94150 0.75856 0.01900 0.10651 0.24058 1.17436 0.81413 0.75448 0.51246 0.94397 0.92238 0.76455 0.15719 -0.03909 0.24420 1.17458 0.81391 0.81250 0.19657 0.78403 0.83571 0.84763 0.14896 0.15225 0.08379 0.51710 0.22882 0.51387 0.23877 0.51927 0.23802 0.51591 0.22932 0.52020 0.23693 0.52018 0.23643 0.51053 0.25097 0.51154 0.25166 0.51008 0.25336 0.52062 0.24526 0.52053 0.24574 0.47599 0.13776 0.2737 0.3180 2.9241 2.9540 -77.4950 -80.0819 -102.6503 4.1484 6.6471 0.6140 9.2473 6.6605 -15.9079 4.1484 6.6471 0.6140 10.3368 12.6289 -4.4843 5.0036 26.2141 23.4330 -8.7746 -5.9544 0.8666 1.5092 -3968.1109 -887.0532 -287.5941 169.0515 -11.0315 82.0222 16.4633 -0.6393 5.4139 -747.6280 -921.9032 -238.6005 21.8195 3.1403 -15.5990 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 0 204.13729999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572075 0.000000 2.972441 2.329180 0.000000 3.784091 4.741402 5.032998 0.000000 4.252306 5.956881 5.817735 1.448520 0.000000 1.411642 3.943355 3.571719 2.451455 2.846777 0.000000 2.496147 3.549779 3.844645 1.435905 2.493672 1.398363 0.000000 1.467117 2.413739 2.494041 4.351137 5.189861 2.469648 2.916253 0.000000 3.672371 6.167298 5.599958 2.480129 1.436461 2.443212 2.845764 4.907758 0.000000 2.380453 5.327387 4.595442 2.849404 2.462443 1.432535 2.464379 3.736756 1.390592 0.000000 5.000013 5.099806 5.821624 1.434522 2.480036 3.773544 2.506415 5.278271 3.784794 4.283586 0.000000 5.684519 7.172367 7.107176 2.485800 1.432353 4.278893 3.796412 6.593677 2.511104 3.780061 2.837495 0.000000 2.398404 3.362586 3.170615 5.824870 6.546370 3.724774 4.401372 1.534608 6.060410 4.756110 6.791526 7.970172 0.000000 6.231480 6.459526 7.084235 2.462847 2.846495 4.914249 3.782004 6.634677 4.282613 5.123731 1.397768 2.449502 8.141420 0.000000 6.523878 7.388289 7.655681 2.857369 2.460948 5.122134 4.293160 7.206661 3.784813 4.923378 2.455081 1.397758 8.666417 1.430843 0.000000 2.475390 1.405564 1.243902 4.529715 5.496981 3.108086 3.203408 1.539344 5.401880 4.382277 5.256582 6.824775 2.514963 6.607470 7.297420 0.000000 2.803240 2.678509 3.576698 2.179690 3.475477 2.185370 1.095002 2.633174 3.940610 3.468481 2.719953 4.662777 4.145300 4.112196 4.916353 2.715311 0.000000 2.123058 2.413526 3.330748 4.108415 5.111083 2.697805 2.736327 1.106221 5.052798 4.048262 4.853344 6.451073 2.190485 6.223422 6.919339 2.164765 2.225338 0.000000 4.537224 7.220784 6.483674 3.472154 2.189176 3.439331 3.942001 5.864537 1.096242 2.157001 4.664827 2.742357 6.907300 4.923589 4.133854 6.385000 5.036843 6.065804 0.000000 2.536766 5.874975 4.840935 3.942602 3.465991 2.174689 3.435971 4.002649 2.177327 1.093933 5.377009 4.684428 4.706757 6.198757 5.911902 4.756571 4.350730 4.490705 2.515207 0.000000 5.148487 4.528467 5.639357 2.187370 3.471991 4.122579 2.731996 5.114492 4.663557 4.924174 1.096789 3.934283 6.613553 2.168014 3.451463 4.964063 2.485624 4.572179 5.620443 5.994858 0.000000 6.277677 8.096411 7.823182 3.474999 2.184187 4.915522 4.674102 7.333509 2.738193 4.123093 3.934284 1.096796 8.631505 3.448250 2.169210 7.626978 5.619395 7.271313 2.511548 4.849929 5.031073 0.000000 2.634171 3.861473 2.961634 6.274288 6.855893 4.021174 4.882910 2.173606 6.216499 4.860438 7.334188 8.285622 1.102527 8.652351 9.078061 2.757396 4.759575 3.099426 6.973877 4.632040 7.237976 8.868104 0.000000 2.632848 4.253859 4.176123 6.063255 6.668279 3.915150 4.701611 2.166598 6.087360 4.781627 7.088308 8.077287 1.102411 8.394948 8.836878 3.472472 4.567964 2.519195 6.864004 4.629465 6.984743 8.677110 1.794552 0.000000 3.374932 3.223691 3.493518 6.483993 7.357349 4.603281 5.052415 2.182532 7.006575 5.749865 7.290072 8.759914 1.104003 8.674390 9.337692 2.765548 4.577893 2.539781 7.903480 5.778443 6.954606 9.492485 1.797885 1.794377 0.000000 7.157170 6.970515 7.804989 3.455782 3.942176 5.891134 4.668546 7.418478 5.378340 6.194615 2.164987 3.436498 8.931059 1.095729 2.189460 7.299233 4.813729 6.929921 6.002133 7.276087 2.498227 4.347155 9.489400 9.216536 9.373393 0.000000 7.599834 8.436065 8.700326 3.952684 3.455389 6.193202 5.388517 8.301944 4.675523 5.900991 3.441260 2.167794 9.759117 2.190940 1.095387 8.373432 5.993032 8.004633 4.842356 6.842484 4.348592 2.504713 10.162735 9.914450 10.431857 2.513715 0.000000 4.346326 0.996274 2.419336 5.243184 6.455777 4.645600 4.189223 3.289583 6.731189 5.965109 5.471329 7.595402 4.143125 6.762789 7.730802 1.977165 3.347950 3.401912 7.765661 6.521282 4.851544 8.526254 4.474448 5.113442 3.932864 7.194699 8.740522 0.000000 1.0994951 0.2950464 0.2526776 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= 182 182 182 182 182 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 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= 7260 NPrTT= 37500 LenC2= 6578 LenP2D= 22080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.52D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.009652626472 -727.011185695729 -0.001533069257 -727.210953622276 -0.199767926547 -726.992291273192 0.218662349085 -727.290573181155 -0.298281907963 -727.315334124380 -0.024760943225 -727.316730705399 -0.001396581019 -727.316819317503 -0.000088612104 -727.316829435706 -0.000010118203 -727.316616267387 0.000213168319 -727.316615834529 0.000000432858 -727.316616698509 -0.000000863980 -727.316616792924 -0.000000094414 -727.316616827948 -0.000000035024 -727.316616828604 -0.000000000656 -727.316616828640 -0.000000000035 -727.316616828707 -0.000000000067 -727.316616829 17 7.249058820715e+02 -3.747508431310e+03 1.270482474697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07666307e-01 1.25108279e-01 1.15043186e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021082410 -0.018789494 -0.014890288 0.010140378 0.002916371 0.030992246 0.001314030 0.011334562 -0.035458564 0.008751083 0.007930048 -0.000157840 -0.008939214 -0.009818624 0.001000815 -0.018734253 0.029131106 0.002239932 0.013486792 0.000588994 -0.000927226 0.011717024 0.003155669 0.010701247 0.015042369 -0.015485006 -0.003604024 -0.016473619 -0.026400963 -0.000414900 -0.013461515 0.019428854 0.002141579 -0.022272899 0.003717786 0.003005495 0.009337111 -0.007514598 0.004953592 0.015057390 0.021209578 -0.001459690 -0.013703446 -0.022787859 0.001175578 -0.011359108 -0.009461441 0.001553353 0.002729877 0.004380681 -0.001418526 -0.005621011 0.002742524 0.004429934 -0.004314846 -0.003484999 0.000610532 0.004985586 -0.003620203 -0.000974276 0.005016663 0.003530129 -0.000681249 -0.000940479 -0.006119857 -0.000069706 0.002425678 -0.000766216 -0.004927834 -0.004817410 -0.002400008 0.002460476 0.002990359 0.003117724 0.004505511 -0.002611735 0.005903810 0.000461624 -0.006385998 -0.000177572 0.000777366 0.005558784 0.007739005 -0.006025157 0.035458564 0.011073362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.338265104637 -727.338420911183 -0.000155806546 -727.338421476754 -0.000000565571 -727.338475665166 -0.000054188411 -727.338469824588 0.000005840578 -727.338476319351 -0.000006494763 -727.338476482142 -0.000000162790 -727.338476540105 -0.000000057963 -727.338476543514 -0.000000003409 -727.338476543652 -0.000000000138 -727.338476543696 -0.000000000044 -727.338476543702 -0.000000000005 -727.338476544 12 7.238236948578e+02 -3.736231787151e+03 1.265480987751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827476 -18.801817 -18.783525 -10.050861 -9.987848 -9.968723 -9.920251 -9.914981 -9.910676 -9.908294 -9.906995 -9.906716 -9.906645 -9.905857 -9.905026 -9.904724 -1.032635 -0.978672 -0.953201 -0.795268 -0.752880 -0.725846 -0.702491 -0.667724 -0.651193 -0.627065 -0.584920 -0.556755 -0.542557 -0.531642 -0.485415 -0.479710 -0.463428 -0.457143 -0.423639 -0.422531 -0.411269 -0.398943 -0.394333 -0.375425 -0.370684 -0.369246 -0.360125 -0.358567 -0.354230 -0.341525 -0.331852 -0.318519 -0.311745 -0.297264 -0.292034 -0.286911 -0.269426 -0.253608 -0.245897 -0.209366 -0.189391 -0.074254 -0.066068 -0.037915 -0.010057 0.021362 0.052028 0.059110 0.092956 0.096696 0.107807 0.114040 0.116804 0.123542 0.131290 0.132854 0.138063 0.150885 0.154772 0.157644 0.170756 0.174601 0.188068 0.190189 0.207080 0.218349 0.225004 0.236248 0.241452 0.245701 0.260567 0.263341 0.275218 0.277887 0.291521 0.299486 0.313205 0.328769 0.338528 0.340164 0.348289 0.350856 0.353847 0.359412 0.363149 0.369751 0.379956 0.383336 0.386833 0.395219 0.403188 0.410733 0.416389 0.421202 0.429049 0.433978 0.447875 0.455862 0.464726 0.468905 0.485682 0.488915 0.517755 0.534423 0.559058 0.572956 0.581491 0.587920 0.593390 0.626147 0.637714 0.654576 0.671917 0.700073 0.705784 0.737997 0.759105 0.765089 0.786271 0.800375 0.815234 0.822280 0.843146 0.854504 0.890719 0.906045 0.915492 0.945419 0.963181 0.969162 0.979448 0.996713 1.009388 1.030209 1.066186 1.083020 1.088423 1.119600 1.138155 1.163038 1.180107 1.187043 1.233611 1.242840 1.286987 1.291113 1.352744 1.437555 1.472304 1.610530 1.708222 1.824343 22.258310 22.383761 22.468070 22.535828 22.556260 22.571499 22.586226 22.618994 22.672600 22.693687 22.738040 22.762252 22.793260 41.442344 41.523366 41.567706 29.116130 29.115708 29.116753 15.956774 15.958655 15.956484 15.953744 15.953639 15.954415 15.954239 15.955638 15.955805 15.953025 15.954423 15.954639 15.956093 2.505339 2.530362 2.865246 1.501436 1.560600 1.606509 1.602885 1.695298 1.686964 1.605661 1.683847 1.592972 1.423651 1.676987 1.730683 1.320666 1.139113 1.384792 1.795926 1.985540 1.435169 1.320778 1.422941 1.363658 1.303834 1.794626 1.203349 1.418756 1.460073 1.353679 1.433456 1.524087 1.591282 1.636434 2.369674 1.832630 1.417265 1.321745 2.226274 1.381671 1.439827 2.142617 1.647284 1.527036 1.414878 1.650439 1.705088 2.013000 1.680881 1.300919 1.248310 1.478032 1.317321 1.780575 1.780933 1.151451 1.224890 1.307596 1.199661 1.700258 1.432523 1.484368 1.325819 1.565812 1.432034 1.252754 1.110534 1.857986 1.095410 1.371568 1.371046 1.519275 1.365234 1.641815 1.424496 1.355498 1.573198 1.771042 1.858321 1.841786 1.829718 1.531578 2.057999 1.506268 1.564393 1.945704 1.983848 1.773432 1.581689 1.700269 1.666171 1.813227 1.936262 2.247744 1.823756 2.224987 2.159808 1.730350 2.734193 2.053670 2.251786 1.904157 1.696188 2.305567 2.069093 2.273556 2.442617 2.253912 2.412488 2.247018 3.291995 2.690657 2.500654 2.628422 2.695002 2.472975 2.170143 2.224436 2.526795 2.633678 2.406875 2.710337 2.768617 2.691729 2.892040 2.914136 2.922852 2.864273 2.922706 2.888429 2.906921 2.981374 2.917625 2.935927 2.928234 2.614523 2.631742 2.757836 2.668909 2.693274 3.018758 2.788649 2.738156 2.911954 2.840705 2.850945 2.791389 2.898674 2.913866 4.842095 5.186508 5.422667 57.410420 57.405628 57.406278 57.397203 57.410731 57.400467 57.400687 57.383891 57.403610 57.404801 57.398765 57.390097 57.377974 105.853735 105.841426 105.840830 7.238236948578D+02 PT3074.200S 2017-06-20T04:24:28.000+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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.259066 -0.402768 -0.193450 0.431179 0.398520 0.354934 -0.584182 -0.067859 -0.406765 -0.417275 -0.429141 -0.424064 -0.702041 -0.250623 -0.248628 0.150081 0.254081 0.247362 0.242710 0.254763 0.242875 0.243394 0.238502 0.236795 0.236562 0.234112 0.233736 0.386253 0.00000 -9.96872 -9.92025 -9.91498 -9.91068 -9.90829 -9.90699 -9.90672 -9.90664 -9.90586 -9.90503 -9.90472 -1.03263 -0.97867 -0.95320 -0.79527 -0.75288 -0.72585 -0.70249 -0.66772 -0.65119 -0.62707 -0.58492 -0.55676 -0.54256 -0.53164 -0.48541 -0.47971 -0.46343 -0.45714 -0.42364 -0.42253 -0.41127 -0.39894 -0.39433 -0.37542 -0.37068 -0.36925 -0.36013 -0.35857 -0.35423 -0.34153 -0.33185 -0.31852 -0.31174 -0.29726 -0.29203 -0.28691 -0.26943 -0.25361 -0.24590 -0.20937 -0.18939 -0.07425 -0.06607 -0.03791 -0.01006 0.02136 0.05203 0.05911 0.09296 0.09670 0.10781 0.11404 0.11680 0.12354 0.13129 0.13285 0.13806 0.15088 0.15477 0.15764 0.17076 0.17460 0.18807 0.19019 0.20708 0.21835 0.22500 0.23625 0.24145 0.24570 0.26057 0.26334 0.27522 0.27789 0.29152 0.29949 0.31321 0.32877 0.33853 0.34016 0.34829 0.35086 0.35385 0.35941 0.36315 0.36975 0.37996 0.38334 0.38683 0.39522 0.40319 0.41073 0.41639 0.42120 0.42905 0.43398 0.44787 0.45586 0.46473 0.46890 0.48568 0.48892 0.51776 0.53442 0.55906 0.57296 0.58149 0.58792 0.59339 0.62615 0.63771 0.65458 0.67192 0.70007 0.70578 0.73800 0.75911 0.76509 0.78627 0.80037 0.81523 0.82228 0.84315 0.85450 0.89072 0.90605 0.91549 0.94542 0.96318 0.96916 0.97945 0.99671 1.00939 1.03021 1.06619 1.08302 1.08842 1.11960 1.13815 1.16304 1.18011 1.18704 1.23361 1.24284 1.28699 1.29111 1.35274 1.43756 1.47230 1.61053 1.70822 1.82434 22.25831 22.38376 22.46807 22.53583 22.55626 22.57150 22.58623 22.61899 22.67260 22.69369 22.73804 22.76225 22.79326 41.44234 41.52337 41.56771 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 1.13236 0.85930 0.94606 0.91931 0.98595 1.14778 1.29018 0.19437 0.34554 0.44575 1.13238 0.85935 0.95487 0.88857 1.25334 1.00040 1.18669 0.51008 0.21907 0.41920 1.13256 0.85910 0.98226 0.84472 1.01092 1.29438 1.06391 0.35663 0.44351 0.20615 1.17436 0.81378 0.75390 0.47190 0.90964 0.91121 0.77987 -0.16626 -0.18958 0.15986 1.17434 0.81386 0.75424 0.45040 0.91641 0.90334 0.79199 -0.14781 -0.19113 0.16176 1.17445 0.81400 0.77554 0.30547 0.76101 0.94982 0.82235 -0.04724 -0.09393 0.16047 1.17426 0.81399 0.74143 0.56380 0.91603 0.91318 0.82350 0.11624 0.20482 0.28522 1.17441 0.81405 0.74688 0.56606 0.84116 0.81896 0.90037 0.03611 0.07375 0.09524 1.17439 0.81402 0.75358 0.54686 0.92672 0.91415 0.77059 0.14945 0.10151 0.24306 1.17435 0.81408 0.74905 0.56835 0.92039 0.91908 0.78773 0.06743 0.17485 0.23065 1.17437 0.81402 0.75188 0.54721 0.92708 0.90769 0.78033 0.13201 0.13333 0.25005 1.17439 0.81402 0.75320 0.54744 0.91175 0.92661 0.77268 0.09145 0.17276 0.24717 1.17421 0.81428 0.72578 0.71249 0.86695 0.91053 0.94404 0.14076 0.18869 0.23647 1.17442 0.81415 0.75446 0.53016 0.91579 0.92091 0.76649 0.00769 0.13314 0.22769 1.17440 0.81417 0.75353 0.52796 0.93166 0.90238 0.77324 0.15042 -0.01128 0.22850 1.17471 0.81388 0.81306 0.24887 0.71897 0.81575 0.88235 0.18107 0.09360 0.08460 0.51403 0.21889 0.51210 0.24225 0.51533 0.24582 0.51150 0.23430 0.51628 0.24820 0.51595 0.24635 0.50600 0.24270 0.50725 0.24873 0.50748 0.27058 0.51628 0.25721 0.51608 0.25648 0.47119 0.14621 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.266588 -0.423970 -0.194134 0.381308 0.372606 0.378064 -0.552466 -0.066991 -0.394325 -0.405956 -0.417965 -0.411470 -0.714196 -0.244892 -0.244981 0.173139 0.267077 0.245652 0.238848 0.254205 0.235524 0.237702 0.251300 0.244021 0.221942 0.226506 0.227440 0.382600 0.00000 1.98236698e-01 5.65772171e-01 6.38923433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5039 1.4380 1.6240 2.2269 -80.1652 -82.1705 -99.9620 4.9026 8.3775 -0.1104 7.2674 5.2620 -12.5294 4.9026 8.3775 -0.1104 -1.1339 39.2916 -10.4819 2.7852 20.8441 5.6228 4.0984 5.6075 -17.6624 -19.3664 -3897.0017 -958.2167 -338.5603 151.4598 44.2305 197.2078 -4.0638 -42.9382 -18.2202 -775.6530 -839.4149 -239.1226 -21.2145 -54.0564 49.1575 0 -727.3384765 4.815E-9 1.211E-5 5.4031366,3.9121954,-9.315332,3.644963,6.2284674,-0.0820974 C01 [X(C13H12O3)] 0.1982367 0.5657722 0.6389234 @ 0.000025411 -0.000011161 0.000000361 0.000009449 -0.000022428 -0.000020130 -0.000007291 -0.000008576 -0.000001770 -0.000005033 -0.000023433 -0.000002048 0.000020491 0.000011224 0.000003829 -0.000046463 0.000019703 -0.000008586 0.000004871 0.000005037 0.000003132 0.000014132 -0.000009540 -0.000012490 -0.000006477 0.000002962 -0.000004889 0.000006652 -0.000006336 -0.000005805 -0.000012841 0.000009542 0.000002500 -0.000010613 0.000010227 -0.000002293 -0.000009366 0.000002976 -0.000006854 0.000019314 0.000010547 0.000009033 -0.000005504 -0.000018283 -0.000005012 0.000023234 0.000044908 0.000030576 -0.000011529 -0.000007908 0.000004093 -0.000005189 -0.000003336 0.000006421 -0.000001911 0.000004755 -0.000004402 0.000001633 0.000003962 -0.000001420 0.000003161 -0.000003378 0.000004826 0.000001802 0.000002354 -0.000002961 0.000002648 0.000001367 0.000000432 -0.000001892 -0.000006193 -0.000005364 0.000000099 -0.000009101 0.000002726 -0.000003196 -0.000001959 0.000003189 0.000002589 0.000007964 0.000003088 -0.000008181 -0.000005898 0.000009818 204.13729999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092236 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29531.inp" -scrdir="/scratch/" chk=000092236-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 000092236 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000041 0.033689 0.010877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.565674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.5886268998 184 432 184 57 57 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 0 204.13729999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572074 0.000000 2.972441 2.329180 0.000000 3.784090 4.741401 5.032998 0.000000 4.252305 5.956880 5.817735 1.448520 0.000000 1.411641 3.943355 3.571720 2.451455 2.846778 0.000000 2.496147 3.549778 3.844645 1.435905 2.493672 1.398364 0.000000 1.467118 2.413738 2.494041 4.351137 5.189861 2.469648 2.916253 0.000000 3.672371 6.167298 5.599959 2.480129 1.436461 2.443212 2.845765 4.907758 0.000000 2.380452 5.327386 4.595443 2.849403 2.462443 1.432535 2.464380 3.736756 1.390593 0.000000 5.000012 5.099806 5.821624 1.434523 2.480036 3.773545 2.506415 5.278271 3.784795 4.283586 0.000000 5.684519 7.172366 7.107176 2.485800 1.432353 4.278893 3.796413 6.593677 2.511104 3.780061 2.837495 0.000000 2.398405 3.362586 3.170615 5.824869 6.546370 3.724774 4.401371 1.534608 6.060410 4.756109 6.791526 7.970172 0.000000 6.231480 6.459527 7.084236 2.462848 2.846495 4.914250 3.782005 6.634678 4.282613 5.123732 1.397769 2.449502 8.141420 0.000000 6.523877 7.388289 7.655681 2.857369 2.460948 5.122134 4.293160 7.206661 3.784813 4.923378 2.455082 1.397758 8.666417 1.430843 0.000000 2.475390 1.405564 1.243903 4.529715 5.496981 3.108086 3.203408 1.539343 5.401881 4.382277 5.256582 6.824775 2.514963 6.607471 7.297420 0.000000 2.803239 2.678509 3.576699 2.179690 3.475477 2.185370 1.095002 2.633173 3.940610 3.468481 2.719954 4.662778 4.145299 4.112197 4.916353 2.715311 0.000000 2.123058 2.413525 3.330749 4.108415 5.111083 2.697805 2.736327 1.106221 5.052799 4.048262 4.853344 6.451074 2.190485 6.223422 6.919339 2.164765 2.225338 0.000000 4.537224 7.220784 6.483675 3.472154 2.189177 3.439331 3.942002 5.864538 1.096243 2.157001 4.664828 2.742357 6.907300 4.923590 4.133854 6.385000 5.036844 6.065805 0.000000 2.536766 5.874975 4.840936 3.942602 3.465992 2.174689 3.435972 4.002649 2.177328 1.093934 5.377010 4.684429 4.706757 6.198758 5.911902 4.756572 4.350729 4.490706 2.515208 0.000000 5.148486 4.528467 5.639358 2.187370 3.471990 4.122580 2.731996 5.114492 4.663557 4.924175 1.096789 3.934283 6.613553 2.168014 3.451464 4.964063 2.485624 4.572179 5.620443 5.994858 0.000000 6.277677 8.096411 7.823182 3.474999 2.184188 4.915523 4.674103 7.333509 2.738193 4.123094 3.934284 1.096797 8.631506 3.448251 2.169210 7.626979 5.619396 7.271314 2.511548 4.849930 5.031073 0.000000 2.634171 3.861472 2.961634 6.274287 6.855892 4.021174 4.882910 2.173605 6.216499 4.860437 7.334188 8.285622 1.102527 8.652351 9.078061 2.757396 4.759575 3.099426 6.973877 4.632040 7.237976 8.868104 0.000000 2.632849 4.253859 4.176123 6.063255 6.668279 3.915150 4.701611 2.166599 6.087361 4.781627 7.088308 8.077287 1.102410 8.394949 8.836878 3.472472 4.567964 2.519195 6.864004 4.629465 6.984743 8.677111 1.794552 0.000000 3.374933 3.223691 3.493518 6.483993 7.357350 4.603281 5.052415 2.182533 7.006575 5.749865 7.290072 8.759915 1.104003 8.674390 9.337693 2.765548 4.577893 2.539782 7.903481 5.778443 6.954606 9.492486 1.797885 1.794377 0.000000 7.157169 6.970514 7.804989 3.455782 3.942176 5.891135 4.668546 7.418478 5.378340 6.194615 2.164987 3.436498 8.931059 1.095729 2.189460 7.299233 4.813729 6.929921 6.002133 7.276088 2.498227 4.347156 9.489399 9.216536 9.373393 0.000000 7.599833 8.436065 8.700327 3.952684 3.455389 6.193203 5.388517 8.301944 4.675522 5.900991 3.441260 2.167794 9.759117 2.190940 1.095387 8.373432 5.993032 8.004633 4.842356 6.842484 4.348592 2.504713 10.162735 9.914450 10.431857 2.513715 0.000000 4.346325 0.996273 2.419336 5.243183 6.455776 4.645599 4.189222 3.289581 6.731189 5.965108 5.471328 7.595401 4.143124 6.762789 7.730802 1.977164 3.347949 3.401912 7.765661 6.521282 4.851544 8.526253 4.474448 5.113442 3.932864 7.194698 8.740521 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,4,6,16,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28OOO1C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s4s6;s1;s5;s6s9;s4;s5;s8;s11;s12s14;s2s3s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0994951 0.2950463 0.2526776 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= 7260 NPrTT= 37500 LenC2= 6578 LenP2D= 22080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.52D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.046015570277 -727.012473355624 0.033542214653 -727.219995747292 -0.207522391668 -727.061052140424 0.158943606869 -727.312028789960 -0.250976649537 -727.336319483164 -0.024290693204 -727.338191374614 -0.001871891450 -727.338372670933 -0.000181296319 -727.338391743863 -0.000019072930 -727.338395144450 -0.000003400587 -727.338521513196 -0.000126368745 -727.338521398053 0.000000115142 -727.338521780907 -0.000000382854 -727.338521869791 -0.000000088884 -727.338521897225 -0.000000027435 -727.338521898252 -0.000000001027 -727.338521898373 -0.000000000121 -727.338521898364 0.000000000010 -727.338521898382 -0.000000000018 -727.338521898 19 7.238234381486e+02 -3.736231309589e+03 1.265480722643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 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= 8.32D-15 1.15D-09 XBig12= 5.08D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.34D+02 2.84D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.63D-01 7.98D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 1.70D-04 1.11D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 4.32D-08 2.06D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 3.38D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.34D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.539 19.768 157.957 7.848 -12.578 84.666 403.602 58.510 341.922 15.092 -51.053 152.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.500S 2017-06-20T04:30:51.000+02:00 -18.82748 -18.80181 -18.78353 -10.05087 -9.98784 -9.96874 -9.92026 -9.91499 -9.91068 -9.90830 -9.90699 -9.90672 -9.90666 -9.90586 -9.90503 -9.90473 -1.03264 -0.97867 -0.95320 -0.79528 -0.75289 -0.72585 -0.70249 -0.66772 -0.65120 -0.62707 -0.58492 -0.55676 -0.54256 -0.53165 -0.48542 -0.47971 -0.46344 -0.45715 -0.42364 -0.42253 -0.41127 -0.39895 -0.39433 -0.37543 -0.37069 -0.36925 -0.36013 -0.35857 -0.35423 -0.34153 -0.33185 -0.31852 -0.31175 -0.29727 -0.29204 -0.28691 -0.26943 -0.25361 -0.24590 -0.20937 -0.18939 -0.07426 -0.06607 -0.03792 -0.01006 0.02136 0.05203 0.05911 0.09295 0.09669 0.10779 0.11403 0.11680 0.12354 0.13129 0.13285 0.13805 0.15089 0.15477 0.15764 0.17076 0.17459 0.18805 0.19018 0.20708 0.21833 0.22499 0.23625 0.24144 0.24569 0.26054 0.26333 0.27521 0.27787 0.29151 0.29946 0.31320 0.32876 0.33854 0.34014 0.34825 0.35083 0.35385 0.35940 0.36311 0.36975 0.37995 0.38329 0.38683 0.39521 0.40317 0.41071 0.41636 0.42117 0.42904 0.43396 0.44787 0.45586 0.46472 0.46890 0.48567 0.48891 0.51777 0.53444 0.55907 0.57297 0.58148 0.58791 0.59339 0.62616 0.63772 0.65459 0.67192 0.70007 0.70579 0.73802 0.75910 0.76510 0.78627 0.80038 0.81524 0.82229 0.84315 0.85451 0.89072 0.90605 0.91550 0.94541 0.96316 0.96916 0.97945 0.99671 1.00938 1.03022 1.06618 1.08302 1.08842 1.11959 1.13814 1.16303 1.18012 1.18704 1.23361 1.24284 1.28698 1.29111 1.35273 1.43757 1.47231 1.61052 1.70821 1.82434 22.25830 22.38376 22.46806 22.53583 22.55625 22.57149 22.58622 22.61900 22.67259 22.69368 22.73803 22.76224 22.79325 41.44234 41.52336 41.56772 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.266593 -0.423960 -0.194093 0.381426 0.372646 0.377843 -0.552389 -0.066656 -0.394368 -0.405996 -0.417999 -0.411498 -0.714247 -0.244921 -0.244965 0.172957 0.267042 0.245603 0.238869 0.254222 0.235544 0.237712 0.251286 0.244027 0.221944 0.226525 0.227438 0.382602 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 O O O C C C C C C C C C C C C C -0.266593 -0.041357 -0.194093 0.381426 0.372646 0.377843 -0.285348 0.178947 -0.155500 -0.151775 -0.182455 -0.173785 0.003011 -0.018397 -0.017527 0.172957 0.00000 -1.74964913e-01 6.03885824e-01 -6.10166638e-01 2.19539084e+02 1.97683389e+01 1.57956577e+02 7.84819837e+00 -1.25783672e+01 8.46664664e+01 -9.0310 -0.0007 -0.0006 0.0002 7.6325 9.5684 26.9937 43.6689 48.1583 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 26.8969 43.6356 48.1025 97.3313 129.1367 184.4823 204.5263 226.0871 257.7948 261.8306 313.3725 318.6568 392.1462 403.5034 477.3880 490.5387 509.7367 516.7046 535.1064 603.3313 615.4326 629.9176 649.1518 706.6247 713.3289 756.3896 761.6185 777.1123 780.8949 823.8608 859.3731 872.7026 896.9315 922.0417 955.2624 960.3270 973.9075 988.7818 1020.1426 1025.2269 1032.5234 1086.9326 1118.0539 1135.5804 1148.8034 1169.0465 1180.9370 1234.0719 1239.1995 1260.1513 1278.5274 1319.0326 1345.9803 1353.3445 1390.4475 1414.8326 1426.3074 1440.6601 1461.7372 1463.4003 1474.1497 1518.0082 1586.8719 1604.0571 1637.7815 1682.7327 3003.5023 3018.3392 3106.3491 3117.8813 3118.8772 3124.1400 3132.3226 3141.6687 3147.7478 3161.6030 3170.2885 3507.1174 10.9671 5.2342 4.8376 4.5985 4.6041 3.8608 3.4533 1.1784 4.2619 3.3130 5.0291 5.3225 4.7546 3.3004 2.4781 4.8653 5.4037 5.5236 3.5422 2.4084 2.7515 2.9026 2.8407 4.8421 4.4254 1.3117 4.9431 2.8062 2.6337 1.3493 1.4746 3.5950 1.7835 4.3626 1.3601 3.6863 1.3866 1.3441 2.6011 2.2288 2.4228 1.8833 1.7246 2.2211 1.2357 1.2493 1.5474 2.0585 1.5909 1.7450 1.8270 1.3180 1.5893 1.7180 1.2146 5.5572 3.7420 3.3659 1.8792 1.1893 1.0544 3.8819 7.4633 5.6964 6.7140 8.7985 1.0349 1.0853 1.0999 1.1016 1.0856 1.0890 1.0890 1.0947 1.0911 1.1003 1.0960 1.0641 0.0047 0.0059 0.0066 0.0257 0.0452 0.0774 0.0851 0.0355 0.1669 0.1338 0.2910 0.3184 0.4308 0.3166 0.3327 0.6898 0.8272 0.8689 0.5976 0.5165 0.6140 0.6786 0.7053 1.4245 1.3267 0.4422 1.6894 0.9985 0.9462 0.5396 0.6416 1.6132 0.8454 2.1853 0.7313 2.0030 0.7749 0.7742 1.5949 1.3803 1.5218 1.3109 1.2702 1.6876 0.9609 1.0060 1.2715 1.8470 1.4393 1.6327 1.7596 1.3511 1.6965 1.8539 1.3836 6.5541 4.4852 4.1159 2.3657 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