Gaussian 09 GINC-KIMIK2019 CBGUSER 000096920 EM64L-G09RevD.01 28-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 152.10909999999996 0 1 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26121.inp" -scrdir="/scratch/" chk=000096920.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 000096920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 8 7 19 20 12 5 6 8 9 13 10 14 9 10 11 15 16 12 17 18 1.2486 1.4104 1.0114 1.0114 1.1604 1.3949 1.3949 1.4544 1.3949 1.0852 1.3949 1.0868 1.3949 1.3948 1.5374 1.0871 1.087 1.4697 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 5 5 6 4 4 9 4 4 10 2 2 9 1 1 4 5 5 7 6 6 7 8 8 8 12 12 17 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 19 20 20 6 8 8 9 13 13 10 14 14 9 10 10 4 11 11 7 15 15 7 16 16 12 17 18 17 18 18 120.0404 120.0312 119.9275 120.0072 119.9938 119.999 119.991 122.601 117.408 119.9937 121.4302 118.5761 120.0202 119.9837 119.996 120.6188 119.4526 119.9286 120.0076 119.3382 120.6542 120.0045 119.3083 120.6871 113.3999 108.4367 108.483 108.6526 108.4652 109.3481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 3 3 12 12 11 11 1 1 -1 -2 180.2012 estimate D2E/DX2|estimate D2E/DX2 180.0196 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 19 19 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 14 14 2 2 10 10 2 2 9 9 1 1 1 4 4 4 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 10 9 10 9 13 9 13 10 14 10 14 1 11 1 11 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 12 17 18 12 17 18 -179.8567 0.2106 -0.2069 179.8604 0.0095 -179.9203 179.9516 0.0218 0.0 179.974 -179.9421 0.0319 179.9933 0.0008 -0.0645 179.943 -0.0142 -179.9687 179.9192 -0.0353 -0.0047 179.9715 -179.9795 -0.0032 -179.9232 0.0306 0.0095 179.9633 179.9327 -0.0432 0.0 -179.976 -0.8393 119.9316 -121.4053 179.1533 -60.0758 58.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3629 LenP2D= 12893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00839 0.01368 0.01552 0.01554 0.01899 0.01973 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.05316 0.06969 0.07174 0.07939 0.12784 0.15658 0.16000 0.16001 0.16003 0.16015 0.16061 0.16413 0.21794 0.22215 0.22983 0.23228 0.24468 0.24954 0.25109 0.28547 0.29080 0.34079 0.34224 0.35118 0.35152 0.35176 0.35201 0.35653 0.39043 0.41930 0.42434 0.42709 0.44351 0.45590 0.45747 0.45764 0.46736 0.48632 0.83475 1.19560 RFO step: Lambda=-7.92600997D-08. 1 2 3 0.00150229 0.00000199 0.00000000 0.00000139 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38804 2.62090 1.92097 1.92087 2.25221 2.69329 2.69597 2.80361 2.64949 2.07029 2.64194 2.06963 2.70020 2.70351 2.94151 2.07209 2.07232 2.77455 2.09315 2.09307 2.10957 2.11257 2.06105 2.05860 2.15956 2.06502 2.11627 2.10536 2.06155 2.11935 2.05585 2.10798 2.10680 2.10566 2.07072 2.14063 2.10286 2.03970 2.10128 2.09557 2.08634 2.10015 2.09654 2.08650 1.98129 1.90662 1.90693 1.90162 1.90171 1.86191 3.16446 3.14094 -3.14142 0.00019 -0.00019 3.14142 -0.00005 -3.14159 3.14149 -0.00004 -0.00002 3.14159 -3.14157 0.00004 -3.14141 0.00116 0.00014 -3.14048 0.00008 -3.14150 -3.14157 0.00004 0.00006 -3.14153 -3.14155 0.00005 3.14157 -0.00003 -0.00004 3.14155 3.14154 -0.00005 -0.00003 3.14156 -0.00064 2.12537 -2.12699 3.14000 -1.01718 1.01365 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00017 0.00000 0.00000 0.00017 0.00007 -0.00010 0.00005 -0.00014 0.00001 -0.00003 0.00003 0.00013 -0.00001 -0.00004 0.00001 0.00002 0.00008 0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00011 0.00024 -0.00013 0.00004 -0.00016 0.00012 0.00010 -0.00013 0.00002 0.00003 0.00011 -0.00014 -0.00011 0.00001 0.00009 0.00007 -0.00002 -0.00006 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00015 0.00002 0.00003 -0.00015 -0.00029 0.00018 0.00006 0.00008 -0.00007 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00044 -0.00013 0.00042 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00031 -0.00032 -0.00042 0.00025 0.00024 0.00014 -0.00001 0.00015 0.00001 0.00001 -0.00022 -0.00014 0.00020 -0.00011 0.00022 0.00001 -0.00003 -0.00003 -0.00020 0.00008 0.00016 -0.00001 -0.00001 -0.00012 -0.00008 -0.00002 0.00007 -0.00001 -0.00006 0.00018 -0.00026 0.00008 -0.00007 0.00026 -0.00019 -0.00015 0.00010 0.00005 0.00000 -0.00023 0.00023 0.00010 0.00007 -0.00017 -0.00012 0.00001 0.00011 -0.00007 0.00010 -0.00003 0.00008 0.00006 -0.00033 0.00005 -0.00003 0.00019 0.00029 0.00200 -0.00015 -0.00017 0.00016 0.00013 0.00008 0.00004 0.00009 0.00005 -0.00005 0.00000 -0.00007 -0.00001 0.00116 -0.00156 0.00117 -0.00154 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00056 -0.00040 -0.00033 0.00209 0.00225 0.00233 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00007 0.00010 -0.00006 0.00007 0.00001 -0.00006 0.00001 -0.00007 0.00006 0.00013 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00004 0.00007 -0.00002 -0.00005 -0.00003 0.00011 -0.00008 -0.00004 -0.00003 0.00007 0.00003 -0.00012 0.00009 -0.00001 0.00008 -0.00008 -0.00005 -0.00001 0.00005 -0.00004 0.00008 -0.00003 0.00003 0.00006 -0.00018 0.00007 -0.00001 0.00004 -0.00001 0.00218 -0.00009 -0.00009 0.00009 0.00008 0.00009 0.00005 0.00007 0.00004 -0.00007 -0.00001 -0.00006 0.00000 0.00160 -0.00169 0.00159 -0.00170 -0.00006 -0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00087 -0.00072 -0.00074 0.00235 0.00249 0.00247 2.38804 2.62087 1.92098 1.92088 2.25217 2.69322 2.69608 2.80355 2.64956 2.07030 2.64188 2.06964 2.70013 2.70357 2.94164 2.07209 2.07232 2.77452 2.09313 2.09307 2.10960 2.11258 2.06100 2.05867 2.15954 2.06498 2.11624 2.10547 2.06148 2.11931 2.05582 2.10806 2.10683 2.10554 2.07081 2.14062 2.10294 2.03962 2.10123 2.09556 2.08639 2.10011 2.09662 2.08646 1.98131 1.90668 1.90676 1.90169 1.90170 1.86195 3.16446 3.14313 -3.14151 0.00009 -0.00009 3.14151 0.00003 -3.14154 3.14157 0.00000 -0.00008 3.14158 3.14156 0.00004 -3.13981 -0.00053 0.00172 3.14101 0.00002 -3.14156 3.14159 0.00001 0.00008 -3.14150 -3.14158 0.00003 3.14157 -0.00003 -0.00003 3.14155 3.14156 -0.00005 -0.00002 3.14156 -0.00151 2.12465 -2.12773 -3.14084 -1.01469 1.01612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000015 0.009910 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.829912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 8 7 19 20 12 5 6 8 9 13 10 14 9 10 11 15 16 12 17 18 1.2637 1.3869 1.0165 1.0165 1.1918 1.4252 1.4266 1.4836 1.402 1.0955 1.3981 1.0952 1.4289 1.4306 1.5566 1.0965 1.0966 1.4682 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 19 5 5 6 4 4 9 4 4 10 2 2 9 1 1 4 5 5 7 6 6 7 8 8 8 12 12 17 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 19 20 20 6 8 8 9 13 13 10 14 14 9 10 10 4 11 11 7 15 15 7 16 16 12 17 18 17 18 18 120.8693 121.0414 118.0893 117.9489 123.7339 118.3172 121.2534 120.6283 118.1183 121.4299 117.7915 120.7786 120.7109 120.6454 118.6438 122.6488 120.4849 116.8662 120.3944 120.0673 119.5383 120.3296 120.123 119.5474 113.5193 109.2412 109.2593 108.9549 108.9598 106.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 3 12 11 1 -1 181.3103 -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 19 19 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 14 14 2 2 10 10 2 2 9 9 1 1 1 4 4 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 9 10 9 10 9 13 9 13 10 14 10 14 1 11 1 11 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 12 17 18 12 17 -179.9903 0.0106 -0.0107 179.9903 -0.003 -179.9999 179.9944 -0.0025 -0.001 179.9997 180.0015 0.0022 -179.9895 0.0666 0.0078 180.0639 0.0045 -179.995 180.0015 0.002 0.0034 -179.9963 -179.9973 0.003 179.9989 -0.0016 -0.0021 179.9974 179.9972 -0.0031 -0.0018 179.9979 -0.0366 121.7745 -121.8673 -180.0914 -58.2802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.381565 0.000000 3.463157 9.094351 0.000000 2.350360 4.200142 4.944912 0.000000 3.602951 3.705407 5.534752 1.394871 0.000000 2.790978 3.705081 5.970620 1.394879 2.416082 0.000000 4.997019 1.410397 7.694806 2.789746 2.416104 2.416051 0.000000 1.248593 5.654568 3.536108 1.454426 2.467666 2.467738 4.244171 0.000000 4.764852 2.429684 6.929113 2.415911 1.394910 2.789726 1.394860 3.746722 0.000000 4.184844 2.429200 7.282003 2.415973 2.789801 1.394935 1.394817 3.746816 2.415883 0.000000 2.410490 6.558459 2.630044 2.590426 2.921435 3.869593 5.185319 1.537433 4.315490 5.006225 0.000000 2.747575 7.967397 1.160390 3.861584 4.379041 4.980786 6.575350 2.513623 5.773892 6.242602 1.469658 0.000000 3.971435 4.553631 5.158799 2.180498 1.085230 3.416253 3.381321 2.728604 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0.39771 0.32824 -0.00364 -0.16905 -0.00156 -0.05371 -0.17565 -0.09342 -0.58464 -0.00163 0.09209 0.00602 -0.50321 -0.01665 0.17942 -0.00156 -0.25727 0.27727 -0.11868 -0.00854 0.06075 0.01430 -0.11973 -0.47422 0.29403 0.17357 -0.10001 -2.20953 -1.25443 -0.07546 -0.04899 -0.95059 -0.55811 -1.05297 -0.02215 -0.30055 -0.04938 -0.80016 -0.67921 -0.08446 -0.02077 0.00295 0.53488 -0.05297 0.02764 0.06924 0.08117 -0.37407 0.43413 -0.14414 0.05717 -0.00678 -0.04240 0.00148 -0.01483 0.03309 0.01935 0.00238 -0.00226 0.01579 -0.02431 0.00414 0.00454 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13251 0.85917 0.97537 0.86273 1.31127 1.10900 0.95636 0.40915 0.24092 0.34601 1.15904 0.83140 0.81230 0.76048 0.94630 0.98574 1.21720 0.19743 0.21520 0.56570 1.16038 0.82964 0.95016 0.73068 1.07656 0.83481 0.82610 0.15346 0.20981 0.20960 1.17423 0.81386 0.75273 0.40229 0.90939 0.92799 0.82972 -0.08316 -0.30369 0.23593 1.17435 0.81396 0.75312 0.55829 0.93945 0.94440 0.74689 0.04772 0.11363 0.24385 1.17438 0.81398 0.75699 0.54261 0.92906 0.96457 0.72624 0.07960 0.16636 0.20440 1.17444 0.81403 0.77497 0.28540 0.83343 0.96592 0.76849 -0.06944 -0.25566 0.17491 1.17456 0.81374 0.79118 0.32227 0.93183 0.86300 0.69493 0.04160 0.06886 0.18691 1.17426 0.81408 0.74359 0.53311 0.92568 0.92418 0.81127 0.14401 0.12296 0.25738 1.17428 0.81409 0.74527 0.54163 0.93567 0.91654 0.80535 0.14788 0.08227 0.25949 1.17417 0.81412 0.72849 0.66959 0.83845 0.93516 0.95842 0.10173 0.15915 0.17586 1.17458 0.81369 0.77759 0.30709 0.94153 0.80336 0.79062 0.13407 0.19149 0.20994 0.52355 0.23132 0.51304 0.20410 0.51883 0.25010 0.51816 0.24703 0.50547 0.22577 0.50568 0.22664 0.49624 0.19071 0.49662 0.19164 9.4519 3.6089 0.0259 10.1175 -76.0645 -63.6536 -71.6537 -6.1557 -0.2512 0.0499 -5.6072 6.8037 -1.1964 -6.1557 -0.2512 0.0499 273.5063 4.5010 0.0811 20.9160 14.7096 0.2958 -18.5710 -1.4092 -0.0496 -0.0764 -3276.7526 -428.1808 -80.1898 25.5943 -5.7463 0.1617 -0.0375 0.1610 -0.0411 -519.8296 -554.1982 -93.9349 0.2601 0.0066 -2.8400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.468956 0.000000 3.546493 9.207724 0.000000 2.412659 4.251389 5.005148 0.000000 3.715127 3.724431 5.635811 1.425230 0.000000 2.848562 3.720951 6.067039 1.426647 2.443880 0.000000 5.111077 1.386918 7.830867 2.864471 2.456556 2.453826 0.000000 1.263698 5.733707 3.588863 1.483607 2.565319 2.498884 4.346941 0.000000 4.876313 2.447334 7.037355 2.463836 1.402048 2.821966 1.428887 3.844002 0.000000 4.246534 2.448064 7.386396 2.463733 2.824423 1.398052 1.430635 3.797536 2.459323 0.000000 2.452689 6.628050 2.659874 2.590609 2.985451 3.898018 5.273966 1.556579 4.387205 5.054324 0.000000 2.795439 8.041933 1.191819 3.878154 4.445798 5.029101 6.671368 2.530347 5.847695 6.302599 1.468227 0.000000 4.079506 4.592906 5.241320 2.196015 1.095550 3.447646 3.436726 2.822328 2.147975 3.919757 2.624454 4.064445 0.000000 2.488241 4.616760 5.986739 2.166057 3.427951 1.095201 3.452730 2.662483 3.916928 2.172800 4.207673 5.084853 4.345278 0.000000 5.845325 2.688370 7.666608 3.455164 2.169917 3.918470 2.188356 4.732277 1.096505 3.454341 5.012856 6.477999 2.467802 5.013419 0.000000 4.896974 2.689032 8.228988 3.455369 3.921047 2.167018 2.190126 4.665688 3.454232 1.096624 6.025571 7.195591 5.016359 2.508851 4.362843 0.000000 3.169597 6.542167 3.191657 2.847558 2.903722 4.194737 5.244791 2.187735 4.233660 5.208248 1.107646 2.106912 2.361998 4.642101 4.728387 6.219868 0.000000 3.170267 6.540025 3.191324 2.846369 2.902015 4.193417 5.242775 2.187939 4.231679 5.206500 1.107604 2.106942 2.360555 4.641172 4.726400 6.218129 1.777055 0.000000 6.890240 1.016532 9.856099 4.851741 4.550324 4.050940 2.098479 6.305545 3.372613 2.661934 7.347072 8.716057 5.491281 4.778341 3.702173 2.468734 7.319075 7.316912 0.000000 7.182506 1.016478 9.676268 4.854616 4.057948 4.548968 2.100164 6.328341 2.664912 3.374686 7.039541 8.491219 4.749648 5.512586 2.472057 3.703021 6.861819 6.859585 1.743446 0.000000 3.2669409 0.4159099 0.3697999 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3616 LenP2D= 12816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.90D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.552543697683 -531.615747367103 -0.063203669420 -531.676825311913 -0.061077944810 -531.366148037413 0.310677274500 -531.747417839664 -0.381269802252 -531.768690986497 -0.021273146832 -531.769127026175 -0.000436039678 -531.769192202090 -0.000065175915 -531.769197739377 -0.000005537288 -531.769200699131 -0.000002959754 -531.769241195387 -0.000040496257 -531.769241259723 -0.000000064335 -531.769241323481 -0.000000063759 -531.769241371566 -0.000000048085 -531.769241386750 -0.000000015184 -531.769241387361 -0.000000000611 -531.769241387397 -0.000000000035 -531.769241387412 -0.000000000015 -531.769241387409 0.000000000003 -531.769241387 19 5.297208995799e+02 -2.449960431294e+03 7.831345986158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71865598e+00 1.41985782e+00 1.02063064e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013441970 -0.023978624 0.000047582 -0.019872900 -0.002401109 -0.000045911 -0.068255976 -0.015584581 -0.000776593 -0.019163770 0.010974471 0.000150865 0.016792961 0.014857572 0.000032913 0.017730107 -0.014837380 -0.000060474 0.046480353 0.007328238 -0.000008020 -0.008053329 -0.005189294 -0.000140079 -0.012094585 0.018850862 0.000066748 -0.010620998 -0.020656964 -0.000024824 -0.005435676 -0.001341055 -0.000400802 0.069131884 0.014240855 0.001010264 -0.005478510 0.003390793 -0.000004916 -0.006867229 -0.002274332 0.000005493 0.003861775 0.005095924 -0.000009541 0.004691829 -0.004094061 -0.000022666 0.001356955 0.007268292 0.003701620 0.001539022 0.007428596 -0.003522193 0.004058833 -0.001819713 -0.000004599 0.003641223 0.002741508 0.000005133 0.069131884 0.016481159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.778594021172 -531.778702158444 -0.000108137272 -531.778702088600 0.000000069844 -531.778702421556 -0.000000332956 -531.778704079995 -0.000001658439 -531.778704409796 -0.000000329801 -531.778704411871 -0.000000002075 -531.778704412191 -0.000000000320 -531.778704412249 -0.000000000058 -531.778704412253 -0.000000000004 -531.778704412254 0.000000000000 -531.778704412 11 5.290832908958e+02 -2.432918711962e+03 7.750035209278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.756341 -14.039794 -14.007518 -9.999079 -9.981724 -9.952324 -9.944706 -9.932853 -9.925351 -9.924280 -9.923414 -9.922823 -0.953688 -0.872055 -0.829184 -0.787335 -0.727322 -0.698096 -0.688675 -0.595089 -0.580427 -0.526518 -0.501237 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22.674712 22.700625 22.763196 31.461440 31.490776 41.541194 29.117038 22.046725 22.047960 15.956172 15.957802 15.955067 15.949133 15.954700 15.954610 15.953664 15.954482 15.954853 2.612340 1.863350 2.224705 1.576402 1.584671 1.619619 1.683220 1.673543 1.393771 1.550370 1.292286 1.447321 1.435897 1.465997 0.977041 1.450643 1.433464 1.209739 1.859537 1.053641 1.882214 1.500629 1.426238 1.976386 1.486920 1.545483 1.451353 1.143768 2.341116 1.577775 1.855241 1.372169 1.806059 1.717179 1.799503 1.282676 1.330047 1.159632 1.135926 1.794285 1.619110 1.335623 1.372938 1.304016 1.510607 1.462865 1.578160 0.961512 1.303466 1.660889 1.719327 1.310868 1.622691 1.381056 1.377785 1.720831 1.588358 1.339063 1.336165 1.689640 1.942210 1.858824 1.695838 1.365880 1.768886 1.519307 2.017953 1.827146 2.398937 2.195041 1.469328 1.892532 2.394599 1.480605 1.736357 1.554629 1.822060 2.874214 2.035855 2.552976 3.027574 2.007503 2.355399 2.414410 2.167688 2.395424 2.350964 2.118534 2.608700 2.754781 2.583720 3.584611 2.915830 3.011616 2.902106 3.071721 2.954953 3.038818 3.138615 3.107621 3.058366 2.582581 2.585620 3.007103 2.586429 2.881723 2.731761 3.659260 3.033405 3.414481 3.014734 5.145385 57.413457 57.415305 57.411949 57.406393 57.398190 57.388615 57.392104 57.399582 57.380554 80.071088 80.060853 105.844646 5.290832908958D+02 PT744.700S 2017-06-28T21:00:02.000+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 O N N C C C C C C C C C H H H H H H H H -0.202498 -0.690792 0.018807 0.340701 -0.335671 -0.358202 0.533509 0.111120 -0.450523 -0.422465 -0.555137 -0.143964 0.245131 0.282867 0.231067 0.234813 0.268768 0.267682 0.313043 0.311744 0.00000 -9.95232 -9.94471 -9.93285 -9.92535 -9.92428 -9.92341 -9.92282 -0.95369 -0.87206 -0.82918 -0.78733 -0.72732 -0.69810 -0.68868 -0.59509 -0.58043 -0.52652 -0.50124 -0.49970 -0.45708 -0.44936 -0.43448 -0.41580 -0.40278 -0.39499 -0.37141 -0.36911 -0.35016 -0.33825 -0.31901 -0.29412 -0.28903 -0.28576 -0.28458 -0.24784 -0.20998 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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 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 -18.75634 -14.03979 -14.00752 -9.99908 -9.98172 -9.95232 -9.94471 -9.93285 -9.92535 -9.92428 -9.92341 -9.92282 -0.95369 -0.87206 -0.82918 -0.78733 -0.72732 -0.69810 -0.68868 -0.59509 -0.58043 -0.52652 -0.50124 -0.49970 -0.45708 -0.44936 -0.43448 -0.41580 -0.40278 -0.39499 -0.37141 -0.36911 -0.35016 -0.33825 -0.31901 -0.29412 -0.28903 -0.28576 -0.28458 -0.24784 -0.20998 -0.20222 -0.09426 -0.05643 -0.00786 -0.00765 0.00039 0.03413 0.06430 0.08043 0.08378 0.09630 0.11834 0.13140 0.14063 0.14818 0.15639 0.17029 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85913 0.97821 0.86637 1.30156 1.09727 0.96287 0.41079 0.24374 0.35159 1.15903 0.83140 0.81335 0.75741 0.95512 0.98764 1.21105 0.18727 0.22448 0.55211 1.16045 0.82961 0.95495 0.75123 1.05692 0.82636 0.82172 0.16134 0.22189 0.22226 1.17431 0.81395 0.74759 0.45558 0.89260 0.90973 0.82284 -0.08273 -0.29165 0.24775 1.17440 0.81400 0.75313 0.56896 0.93129 0.93223 0.74247 0.04612 0.10689 0.24555 1.17442 0.81401 0.75755 0.55452 0.92432 0.95535 0.71871 0.06677 0.15895 0.21013 1.17447 0.81409 0.77351 0.31197 0.83382 0.95412 0.75772 -0.06553 -0.23743 0.17901 1.17462 0.81379 0.78871 0.35360 0.91809 0.85486 0.68763 0.04486 0.06435 0.18949 1.17430 0.81412 0.74290 0.54532 0.91434 0.91094 0.81199 0.13653 0.11396 0.26578 1.17432 0.81413 0.74430 0.55086 0.92844 0.90056 0.80666 0.14552 0.07922 0.26613 1.17420 0.81414 0.72640 0.68108 0.83651 0.92687 0.95120 0.09595 0.16194 0.17977 1.17463 0.81373 0.78175 0.32264 0.93499 0.79053 0.77888 0.11995 0.19760 0.21494 0.51909 0.24540 0.50939 0.21350 0.51453 0.26165 0.51400 0.25957 0.50061 0.23099 0.50063 0.23093 0.49341 0.18915 0.49374 0.19025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.204079 -0.678872 -0.006728 0.310054 -0.315034 -0.334734 0.504242 0.109990 -0.430187 -0.410119 -0.548053 -0.129633 0.235507 0.277115 0.223820 0.226428 0.268398 0.268442 0.317433 0.316010 0.00000 3.93718732e+00 1.44500273e+00 -2.26496594e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0073 3.6728 -0.0006 10.6600 -74.4279 -64.2558 -72.2915 -5.6868 -0.0284 0.0388 -4.1028 6.0693 -1.9664 -5.6868 -0.0284 0.0388 298.7382 6.5514 -0.2511 22.2115 15.5394 -0.3677 -17.6483 -1.2659 -0.1012 0.0571 -3327.0958 -446.0551 -81.6095 36.2820 1.2251 -4.2189 -0.2911 1.5316 -0.4556 -537.5488 -570.6041 -97.1506 0.1256 0.4686 -3.8555 0 -531.7787044 2.902E-9 3.28E-5 -3.0503626,4.5123517,-1.4619891,-4.2279707,-0.0210981,0.028844 C01 [X(C9H8N2O1)] 3.9371873 1.4450027 -0.0002265 @ 0.000009985 -0.000000211 0.000039844 -0.000029051 -0.000028838 -0.000005084 0.000010637 0.000002414 0.000019707 -0.000006719 0.000069929 0.000034623 -0.000062608 -0.000044573 0.000003300 0.000052069 -0.000034022 0.000007169 -0.000013643 0.000075313 0.000002607 0.000023545 -0.000042229 -0.000127188 0.000069642 -0.000008158 -0.000002816 -0.000031775 -0.000046991 -0.000001641 -0.000037597 0.000043654 0.000079378 -0.000005993 0.000008960 -0.000039168 0.000013569 0.000009790 0.000002211 -0.000013051 0.000000270 -0.000000395 -0.000004888 -0.000001415 -0.000001710 0.000006715 0.000001209 0.000000565 0.000003492 0.000006656 -0.000004579 0.000006549 -0.000009094 -0.000010463 0.000004301 -0.000003672 0.000001989 0.000004820 0.000001007 0.000001652 152.10909999999996 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000096920 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26634.inp" -scrdir="/scratch/" chk=000096920-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 000096920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000032 0.005924 0.001226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.139459e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.0532039145 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.468956 0.000000 3.546493 9.207724 0.000000 2.412658 4.251389 5.005148 0.000000 3.715127 3.724430 5.635811 1.425230 0.000000 2.848562 3.720950 6.067040 1.426647 2.443880 0.000000 5.111076 1.386918 7.830868 2.864471 2.456556 2.453826 0.000000 1.263699 5.733706 3.588864 1.483606 2.565319 2.498884 4.346941 0.000000 4.876313 2.447333 7.037355 2.463836 1.402049 2.821965 1.428887 3.844001 0.000000 4.246533 2.448064 7.386397 2.463734 2.824423 1.398051 1.430635 3.797536 2.459324 0.000000 2.452689 6.628049 2.659874 2.590609 2.985451 3.898018 5.273966 1.556578 4.387205 5.054324 0.000000 2.795439 8.041933 1.191820 3.878153 4.445797 5.029101 6.671367 2.530347 5.847695 6.302599 1.468226 0.000000 4.079506 4.592906 5.241321 2.196015 1.095550 3.447646 3.436726 2.822328 2.147975 3.919758 2.624454 4.064445 0.000000 2.488240 4.616760 5.986739 2.166057 3.427950 1.095201 3.452729 2.662482 3.916928 2.172800 4.207672 5.084853 4.345278 0.000000 5.845325 2.688369 7.666608 3.455165 2.169917 3.918469 2.188356 4.732277 1.096505 3.454341 5.012856 6.477999 2.467802 5.013418 0.000000 4.896973 2.689033 8.228988 3.455369 3.921047 2.167017 2.190126 4.665687 3.454232 1.096624 6.025570 7.195591 5.016360 2.508851 4.362843 0.000000 3.169596 6.542166 3.191657 2.847558 2.903722 4.194737 5.244791 2.187735 4.233660 5.208248 1.107647 2.106911 2.361999 4.642101 4.728388 6.219868 0.000000 3.170267 6.540024 3.191325 2.846369 2.902015 4.193417 5.242775 2.187938 4.231679 5.206500 1.107604 2.106942 2.360556 4.641172 4.726400 6.218129 1.777055 0.000000 6.890239 1.016533 9.856099 4.851742 4.550323 4.050940 2.098479 6.305544 3.372613 2.661934 7.347071 8.716056 5.491280 4.778341 3.702173 2.468734 7.319075 7.316911 0.000000 7.182505 1.016478 9.676268 4.854616 4.057948 4.548968 2.100164 6.328341 2.664912 3.374687 7.039541 8.491219 4.749648 5.512587 2.472057 3.703022 6.861819 6.859584 1.743446 0.000000 C9H8N2O 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 0 152.10909999999996 AuxInfo=1/0/N:5,6,9,10,11,12,4,7,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:20O1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s4;s4;s2;s1s4;s5s7;s6s7;s8;s3s11;s5;s6;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 3.2669412 0.4159099 0.3697999 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= 3916 NPrTT= 20376 LenC2= 3616 LenP2D= 12816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.90D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.568712224263 -531.626158497958 -0.057446273695 -531.680580391530 -0.054421893572 -531.389772694803 0.290807696727 -531.760604534178 -0.370831839375 -531.776830149737 -0.016225615558 -531.778540836714 -0.001710686977 -531.778646116784 -0.000105280070 -531.778653641313 -0.000007524529 -531.778656720470 -0.000003079158 -531.778706191765 -0.000049471295 -531.778706214366 -0.000000022600 -531.778706326231 -0.000000111866 -531.778706373706 -0.000000047475 -531.778706401931 -0.000000028225 -531.778706402957 -0.000000001025 -531.778706403006 -0.000000000049 -531.778706403035 -0.000000000029 -531.778706403027 0.000000000008 -531.778706403 19 5.290832766452e+02 -2.432918723843e+03 7.750035368802e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 6.89D+02 2.28D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 2.13D+02 2.13D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 8.25D-01 1.78D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 1.04D-03 4.96D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.37D-07 5.50D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 7.29D-12 4.15D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.27D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.810 11.018 103.673 0.014 -0.016 49.311 431.294 61.765 223.694 0.037 -0.042 73.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.500S 2017-06-28T21:03:03.000+02:00 -18.75634 -14.03979 -14.00752 -9.99908 -9.98172 -9.95232 -9.94471 -9.93285 -9.92535 -9.92428 -9.92341 -9.92282 -0.95369 -0.87206 -0.82918 -0.78734 -0.72732 -0.69810 -0.68868 -0.59509 -0.58043 -0.52652 -0.50124 -0.49970 -0.45708 -0.44936 -0.43448 -0.41580 -0.40278 -0.39499 -0.37141 -0.36911 -0.35016 -0.33825 -0.31901 -0.29412 -0.28903 -0.28576 -0.28458 -0.24784 -0.20998 -0.20222 -0.09426 -0.05643 -0.00786 -0.00765 0.00039 0.03413 0.06430 0.08043 0.08378 0.09630 0.11834 0.13140 0.14063 0.14818 0.15639 0.17029 0.17408 0.19412 0.21506 0.21914 0.22806 0.25703 0.26418 0.28243 0.28545 0.29833 0.30268 0.31146 0.31262 0.33142 0.34054 0.34812 0.35194 0.35880 0.37446 0.38156 0.39139 0.39591 0.41171 0.41630 0.42978 0.43610 0.44965 0.45105 0.47725 0.48359 0.50890 0.51532 0.52369 0.58758 0.61060 0.61481 0.61951 0.63941 0.64843 0.65968 0.72728 0.75705 0.77416 0.80701 0.81182 0.83057 0.87287 0.88604 0.90484 0.91190 0.95100 0.95963 0.99446 1.01403 1.03303 1.06031 1.11834 1.12914 1.18377 1.21105 1.30551 1.32700 1.36597 1.39904 1.45006 1.66343 22.26123 22.48662 22.51033 22.55326 22.57161 22.64119 22.67471 22.70062 22.76320 31.46144 31.49078 41.54119 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 O N N C C C C C C C C C H H H H H H H H -0.204082 -0.678876 -0.006728 0.310062 -0.315057 -0.334718 0.504248 0.109997 -0.430184 -0.410124 -0.548056 -0.129633 0.235506 0.277112 0.223818 0.226433 0.268397 0.268442 0.317434 0.316010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.204082 -0.045433 -0.006728 0.310062 -0.079551 -0.057606 0.504248 0.109997 -0.206367 -0.183691 -0.011217 -0.129633 0.00000 -3.94821179e+00 -1.41461266e+00 6.07223213e-04 2.03809753e+02 1.10182445e+01 1.03672644e+02 1.43500291e-02 -1.62223514e-02 4.93111691e+01 -2.4556 -0.0010 -0.0005 -0.0002 7.8075 15.2816 38.9304 83.4021 101.0343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8902 83.3883 101.0340 105.0946 194.7395 265.9246 288.5809 359.7207 367.7351 403.1415 409.2556 426.9234 445.5717 457.6394 493.4488 570.0966 605.4560 633.2133 738.7926 772.8053 814.4931 824.3675 840.4254 914.0750 921.3976 957.2974 993.4435 993.7566 1008.6951 1025.8577 1137.1269 1192.5594 1199.6611 1235.3568 1294.4468 1313.7516 1337.0094 1388.3767 1431.4572 1454.9080 1522.3820 1559.0422 1592.6334 1634.9076 1649.0579 2215.7664 2989.1972 3044.3189 3124.7363 3128.1054 3151.4836 3160.2156 3557.0192 3696.1472 6.2321 3.5469 7.6310 4.6788 7.4089 4.4519 6.7034 3.0460 3.4088 11.0222 2.2845 1.1244 1.2367 4.9959 3.1922 2.5022 6.6955 6.8693 3.2323 5.7689 1.3851 5.4801 1.5881 7.3331 2.1208 1.5112 1.3762 3.3437 2.2571 1.5724 1.2261 1.1455 1.1052 2.0215 2.1637 1.3878 2.7291 4.1154 1.1210 4.5236 3.0599 6.8073 8.3201 3.1057 1.4629 12.4682 1.0590 1.0989 1.0876 1.0890 1.0952 1.0959 1.0453 1.1040 0.0056 0.0145 0.0459 0.0304 0.1655 0.1855 0.3289 0.2322 0.2716 1.0554 0.2254 0.1207 0.1447 0.6165 0.4580 0.4792 1.4461 1.6228 1.0395 2.0300 0.5414 2.1942 0.6609 3.6099 1.0608 0.8159 0.8002 1.9455 1.3531 0.9750 0.9341 0.9598 0.9372 1.8176 2.1360 1.4113 2.8743 4.6739 1.3533 5.6416 4.1783 9.7486 12.4340 4.8910 2.3439 36.0662 5.5750 6.0007 6.2567 6.2780 6.4090 6.4486 7.7920 8.8863 0.8743 10.2622 1.1404 4.6573 2.6730 2.3138 0.1638 2.1547 3.7852 2.2425 0.6772 0.9985 318.4491 1.0038 1.8429 13.3197 21.1634 0.8540 0.0112 3.3952 25.2287 0.1567 67.0712 59.4932 0.2018 0.4059 0.1850 1.8102 10.7257 4.9510 22.3290 145.9395 0.1843 122.8780 121.5382 6.6907 133.4557 13.2961 18.9902 15.0427 19.1854 114.9652 285.9690 70.2547 343.0050 13.4835 8.3859 1.4221 11.5500 19.0942 18.6210 5.3912 129.2500 26.3766 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.23 0.00 0.00 0.20 0.00 0.00 0.41 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 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