Gaussian 09 GINC-KIMIK2065 CBGUSER 000266421 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7472.inp" -scrdir="/scratch/" chk=000266421.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 3 3 5 7 5 6 8 9 7 12 13 10 14 11 15 11 18 19 16 20 17 21 22 23 24 25 26 27 17 28 29 1.1947 1.3465 1.4538 1.4519 1.4346 1.4644 1.3967 1.3986 1.4327 1.3893 1.389 1.4086 1.4909 1.4089 1.4884 1.3936 1.0896 1.0909 1.4042 1.0872 1.4032 1.0902 1.1006 1.0982 1.1006 1.1021 1.0969 1.1021 1.398 1.0894 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 5 1 5 5 6 2 2 4 4 4 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 7 7 17 8 8 8 22 22 23 9 9 9 25 25 26 12 12 17 13 13 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 7 7 2 6 8 8 4 9 9 7 12 12 6 13 13 10 14 14 11 15 15 11 18 18 10 19 19 16 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 16 29 29 123.0929 129.8685 107.0386 118.8955 107.8663 119.961 132.1727 108.6036 129.1356 122.2608 107.5399 133.2592 119.2009 108.9516 128.724 122.3244 117.7849 121.8234 120.3917 116.3694 122.9551 120.6755 121.6075 119.2551 119.1374 122.0163 118.8392 119.1445 118.7422 121.1054 120.1524 117.2793 121.3748 121.3459 111.1647 112.7557 111.1691 106.9412 107.5922 106.9404 111.3606 112.9085 111.3638 107.2635 106.3377 107.2615 121.2865 119.1979 119.5157 121.1667 119.116 119.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 7 3 3 7 7 3 3 5 5 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 12 12 4 4 7 7 2 2 6 6 4 4 14 14 4 4 4 10 10 10 5 5 15 15 5 5 5 11 11 11 8 8 18 18 6 6 20 20 7 7 21 21 12 12 28 28 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 3 3 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 1 1 4 9 4 9 6 13 6 13 2 9 2 9 7 12 7 12 10 14 10 14 11 15 11 15 2 13 2 13 16 20 16 20 17 21 17 21 11 18 11 18 22 23 24 22 23 24 10 19 10 19 25 26 27 25 26 27 9 19 9 19 17 28 17 28 16 29 16 29 13 29 13 29 179.9914 0.0225 -179.9671 0.036 0.0079 -179.989 179.9664 -0.0403 -0.0063 179.987 -0.0065 179.9906 179.9905 -0.0124 0.0026 -179.9805 -179.9939 0.023 0.0091 -179.99 -179.9948 0.0062 -179.9961 0.0046 0.0074 -179.9919 0.0023 -179.9915 179.9882 -0.0056 179.99 -0.0133 0.0085 -179.9948 -179.9927 0.0174 -0.0003 -179.9901 -0.0017 179.9973 179.9974 -0.0036 59.9545 -179.9635 -59.8794 -120.0446 0.0375 120.1215 0.0003 179.9989 179.9996 -0.0017 59.2495 179.9944 -59.2609 -120.7498 -0.0049 120.7399 -0.0031 179.9982 179.9979 -0.0008 -0.0059 179.9945 179.9974 -0.0022 0.0031 -179.9957 179.9929 -0.0059 0.0 179.9987 179.9995 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7414 LenP2D= 25107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00886 0.00919 0.01106 0.01407 0.01518 0.01524 0.01555 0.01698 0.01719 0.01724 0.01812 0.02003 0.02024 0.02060 0.02063 0.02084 0.02085 0.02092 0.02096 0.02136 0.02151 0.02164 0.07213 0.07270 0.07279 0.07290 0.15332 0.15819 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16143 0.21991 0.22460 0.22636 0.23879 0.24068 0.24694 0.24893 0.25000 0.25000 0.25074 0.25119 0.31435 0.33360 0.33446 0.33449 0.33485 0.33612 0.33658 0.33863 0.33956 0.34079 0.34701 0.34744 0.34818 0.34847 0.34891 0.35121 0.35849 0.37567 0.38470 0.41153 0.41611 0.42470 0.43275 0.44132 0.44982 0.45253 0.45639 0.46463 0.46615 0.47915 0.58661 0.87724 RFO step: Lambda=-1.11218841D-06. 1 2 0.00041312 0.00000011 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.42197 2.66424 2.71566 2.70771 2.70598 2.77907 2.68196 2.67428 2.71204 2.67081 2.66402 2.67607 2.86452 2.68246 2.86165 2.67401 2.07147 2.07150 2.67280 2.06482 2.67457 2.05815 2.09116 2.08417 2.09111 2.08700 2.08477 2.08700 2.67725 2.06997 2.06978 2.11013 2.26345 1.90961 1.99052 1.87729 2.10101 2.30488 1.87964 2.24747 2.15607 1.88223 2.32752 2.07343 1.87600 2.26508 2.14210 2.03590 2.13851 2.10878 2.00301 2.17668 2.10350 2.12856 2.07582 2.07881 2.14182 2.06217 2.07920 2.07900 2.11352 2.09066 2.04434 2.11658 2.12226 1.94708 1.93541 1.94669 1.87944 1.87229 1.87965 1.94895 1.92409 1.94883 1.89739 1.84457 1.89738 2.11170 2.08519 2.08629 2.11581 2.07926 2.08812 3.14139 0.00044 -3.14099 0.00086 0.00008 -3.14125 3.14081 -0.00090 -0.00020 3.14128 0.00007 3.14142 -3.14119 0.00016 -0.00019 3.14151 3.14101 -0.00047 -0.00023 3.14094 -3.14139 -0.00022 3.14131 -0.00030 0.00001 3.14159 0.00024 -3.14125 -3.14144 0.00025 3.14128 -0.00041 -0.00019 3.14131 3.14159 -0.00001 -0.00013 3.14146 0.00014 -3.14155 -3.14103 0.00046 1.04910 -3.13923 -1.04435 -2.09293 0.00192 2.09680 -0.00010 3.14156 3.14150 -0.00002 1.03013 3.14127 -1.03085 -2.11147 -0.00033 2.11073 0.00003 3.14155 -3.14146 0.00006 0.00002 -3.14156 -3.14148 0.00013 -0.00005 3.14156 3.14155 -0.00003 0.00010 -3.14150 -3.14150 0.00008 -0.00063 0.00023 0.00011 -0.00028 0.00008 0.00004 -0.00016 -0.00012 0.00007 -0.00018 -0.00003 0.00002 -0.00006 -0.00002 -0.00013 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00007 0.00005 0.00003 0.00000 0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00013 0.00005 -0.00011 0.00000 -0.00001 0.00002 -0.00007 0.00011 -0.00004 -0.00005 0.00002 0.00003 0.00007 -0.00003 -0.00004 0.00006 -0.00010 0.00004 0.00008 -0.00015 0.00007 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00020 0.00004 -0.00014 0.00008 0.00001 -0.00006 -0.00003 0.00006 -0.00007 -0.00001 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00003 -0.00005 -0.00008 0.00000 -0.00005 -0.00005 -0.00005 -0.00002 -0.00008 -0.00002 -0.00008 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00007 0.00003 0.00004 0.00010 0.00001 -0.00012 0.00003 -0.00002 -0.00001 0.00005 -0.00007 0.00002 0.00001 0.00007 -0.00008 -0.00002 0.00009 -0.00007 0.00001 -0.00004 0.00004 0.00007 -0.00010 0.00003 -0.00005 0.00013 -0.00005 -0.00003 0.00003 -0.00003 -0.00005 0.00020 -0.00005 -0.00007 0.00003 -0.00007 0.00000 0.00006 -0.00006 0.00000 0.00005 -0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 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 -0.00083 0.00023 0.00031 -0.00061 0.00016 0.00015 -0.00034 -0.00030 0.00014 -0.00038 -0.00004 0.00010 -0.00016 0.00001 -0.00038 -0.00003 -0.00001 -0.00005 0.00013 0.00010 -0.00009 0.00013 0.00012 0.00003 0.00012 0.00013 0.00011 0.00013 0.00007 0.00001 -0.00001 0.00033 -0.00049 0.00016 0.00005 0.00005 -0.00007 0.00003 -0.00022 0.00039 -0.00017 -0.00014 0.00004 0.00010 0.00015 -0.00004 -0.00011 0.00025 -0.00042 0.00017 0.00033 -0.00065 0.00032 -0.00015 0.00005 0.00010 -0.00019 0.00014 0.00005 0.00001 -0.00017 0.00016 0.00009 -0.00026 0.00017 0.00014 0.00019 0.00016 -0.00024 -0.00005 -0.00024 0.00028 0.00011 0.00028 -0.00037 0.00005 -0.00038 -0.00002 -0.00001 0.00004 -0.00006 0.00004 0.00002 -0.00008 -0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00026 0.00018 0.00011 0.00024 0.00016 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00014 -0.00007 -0.00029 0.00015 -0.00006 -0.00028 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00069 0.00043 0.00035 -0.00076 0.00024 0.00015 -0.00040 -0.00033 0.00020 -0.00045 -0.00005 0.00006 -0.00022 -0.00005 -0.00042 -0.00009 -0.00004 -0.00008 0.00009 0.00005 -0.00017 0.00014 0.00007 -0.00002 0.00007 0.00011 0.00003 0.00011 -0.00001 -0.00002 -0.00003 0.00032 -0.00045 0.00013 -0.00001 0.00005 -0.00010 0.00005 -0.00022 0.00043 -0.00022 -0.00021 0.00007 0.00014 0.00025 -0.00002 -0.00023 0.00028 -0.00045 0.00017 0.00038 -0.00071 0.00033 -0.00014 0.00011 0.00002 -0.00020 0.00023 -0.00002 0.00001 -0.00021 0.00020 0.00016 -0.00035 0.00019 0.00009 0.00032 0.00011 -0.00027 -0.00002 -0.00027 0.00022 0.00032 0.00023 -0.00044 0.00008 -0.00045 -0.00003 0.00005 -0.00002 -0.00006 0.00009 -0.00003 -0.00008 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00025 0.00019 0.00014 0.00025 0.00018 0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00008 -0.00028 0.00013 -0.00007 -0.00027 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 2.42128 2.66467 2.71600 2.70696 2.70622 2.77923 2.68156 2.67395 2.71224 2.67036 2.66397 2.67613 2.86430 2.68241 2.86123 2.67392 2.07143 2.07142 2.67290 2.06487 2.67440 2.05829 2.09123 2.08415 2.09118 2.08710 2.08480 2.08711 2.67723 2.06995 2.06975 2.11045 2.26300 1.90974 1.99050 1.87734 2.10091 2.30493 1.87942 2.24791 2.15585 1.88202 2.32760 2.07356 1.87625 2.26506 2.14187 2.03618 2.13806 2.10895 2.00339 2.17597 2.10383 2.12842 2.07593 2.07883 2.14161 2.06240 2.07917 2.07901 2.11331 2.09086 2.04450 2.11623 2.12245 1.94717 1.93573 1.94680 1.87917 1.87227 1.87938 1.94917 1.92441 1.94906 1.89694 1.84465 1.89693 2.11167 2.08524 2.08627 2.11575 2.07935 2.08809 3.14132 0.00040 -3.14098 0.00087 0.00006 -3.14127 3.14079 -0.00092 -0.00019 3.14129 0.00009 3.14144 -3.14117 0.00018 -0.00021 3.14147 3.14100 -0.00051 -0.00025 3.14091 -3.14142 -0.00026 3.14129 -0.00030 0.00000 -3.14159 0.00024 -3.14125 -3.14142 0.00028 3.14127 -0.00040 -0.00023 3.14129 -3.14159 -0.00004 -0.00012 3.14143 0.00016 -3.14156 -3.14101 0.00045 1.04935 -3.13904 -1.04421 -2.09269 0.00211 2.09693 -0.00010 3.14156 3.14149 -0.00003 1.03025 3.14120 -1.03113 -2.11134 -0.00040 2.11046 0.00002 3.14154 -3.14144 0.00008 0.00004 -3.14153 -3.14148 0.00014 -0.00008 3.14153 3.14156 -0.00001 0.00012 -3.14149 -3.14150 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000628 0.000072 0.001443 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.496823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 3 3 5 7 5 6 8 9 7 12 13 10 14 11 15 11 18 19 16 20 17 21 22 23 24 25 26 27 17 28 29 1.2816 1.4099 1.4371 1.4329 1.4319 1.4706 1.4192 1.4152 1.4351 1.4133 1.4097 1.4161 1.5158 1.4195 1.5143 1.415 1.0962 1.0962 1.4144 1.0927 1.4153 1.0891 1.1066 1.1029 1.1066 1.1044 1.1032 1.1044 1.4167 1.0954 1.0953 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 5 1 5 5 6 2 2 4 4 4 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 7 7 17 8 8 8 22 22 23 9 9 9 25 25 26 12 12 17 13 13 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 7 7 2 6 8 8 4 9 9 7 12 12 6 13 13 10 14 14 11 15 15 11 18 18 10 19 19 16 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 16 29 29 120.9016 129.6859 109.4124 114.0482 107.5608 120.3792 132.06 107.6956 128.7707 123.5337 107.844 133.3573 118.7987 107.4871 129.7797 122.7332 116.6483 122.5275 120.8242 114.7642 124.7144 120.5214 121.9575 118.9357 119.1068 122.7171 118.1536 119.1293 119.1179 121.0959 119.7862 117.132 121.2714 121.5966 111.5595 110.8909 111.5373 107.6837 107.2742 107.6962 111.6665 110.2425 111.6598 108.7123 105.686 108.7121 120.9915 119.4726 119.5359 121.2268 119.1327 119.6405 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 7 3 3 7 7 3 3 5 5 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 12 12 4 4 7 7 2 2 6 6 4 4 14 14 4 4 4 10 10 10 5 5 15 15 5 5 5 11 11 11 8 8 18 18 6 6 20 20 7 7 21 21 12 12 28 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 3 3 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 1 1 4 9 4 9 6 13 6 13 2 9 2 9 7 12 7 12 10 14 10 14 11 15 11 15 2 13 2 13 16 20 16 20 17 21 17 21 11 18 11 18 22 23 24 22 23 24 10 19 10 19 25 26 27 25 26 27 9 19 9 19 17 28 17 28 16 29 16 29 13 29 13 179.9886 0.0251 -179.9655 0.0494 0.0047 -179.9804 179.9551 -0.0513 -0.0116 179.9819 0.0039 179.99 -179.9768 0.0093 -0.0111 179.9953 179.9665 -0.0272 -0.0133 179.9625 -179.9885 -0.0127 179.9836 -0.017 0.0006 -180.0 0.0138 -179.9803 -179.9914 0.0145 179.9821 -0.0233 -0.011 179.9836 -180.0001 -0.0004 -0.0074 179.9923 0.0083 -179.9976 -179.9679 0.0261 60.1089 -179.8646 -59.8371 -119.9163 0.1102 120.1377 -0.0059 179.998 179.9946 -0.0014 59.0222 179.9818 -59.0635 -120.9784 -0.0189 120.9359 0.0015 179.9975 -179.9925 0.0035 0.0012 -179.9979 -179.9935 0.0075 -0.0028 179.9979 179.9975 -0.0018 0.006 -179.9948 -179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.189686 0.000000 1.194655 1.346464 0.000000 4.526771 2.345656 3.632205 0.000000 3.536936 1.453774 2.462510 1.434569 0.000000 4.216045 2.347689 3.665346 1.464435 2.343419 0.000000 2.855262 1.451892 2.535207 2.337031 2.336322 1.432674 0.000000 5.854439 3.665499 4.874495 1.396737 2.451574 2.615705 3.714430 0.000000 4.263346 2.576055 3.071971 2.481110 1.398582 3.682011 3.707274 2.878771 0.000000 6.298735 4.205110 5.181736 2.401965 2.769818 3.828419 4.672666 1.408636 2.451289 0.000000 5.643508 3.790328 4.459848 2.790521 2.385664 4.228789 4.666818 2.446202 1.408894 1.393563 0.000000 5.277848 3.654304 4.914065 2.619803 3.716377 1.389322 2.434120 3.354342 5.015994 4.730009 5.392403 0.000000 2.949534 2.561306 3.184302 3.667754 3.696397 2.471812 1.388963 5.004017 5.033981 6.041005 6.050092 2.853449 0.000000 7.028517 4.862693 6.155354 2.523837 3.834635 3.171260 4.535689 1.490899 4.369410 2.516344 3.806051 3.283877 5.632719 0.000000 4.076055 3.128172 2.952642 3.860869 2.536976 4.867776 4.520616 4.366969 1.488427 3.809363 2.517958 6.249455 5.683780 5.857356 0.000000 5.311109 4.199041 5.262647 3.833105 4.677195 2.403782 2.763582 4.728535 6.055006 6.078122 6.620660 1.404184 2.440071 4.667187 7.131153 0.000000 4.339145 3.782765 4.564904 4.234019 4.670125 2.798390 2.384261 5.396392 6.062925 6.623386 6.894059 2.442375 1.403189 5.661248 6.895941 1.398039 0.000000 7.385301 5.293945 6.260492 3.391147 3.859230 4.752876 5.707067 2.161435 3.426570 1.089645 2.146641 5.490209 7.057581 2.716187 4.664383 6.878418 7.546921 0.000000 6.385118 4.711022 5.190582 3.881127 3.378242 5.318350 5.699756 3.424178 2.158153 2.147719 1.090861 6.478326 7.072385 4.663755 2.713913 7.711478 7.963630 2.455382 0.000000 6.287415 4.509338 5.822052 2.957677 4.277509 2.161693 3.432369 3.227844 5.438746 4.633969 5.542940 1.087211 3.940510 2.681646 6.793556 2.165048 3.423481 5.210683 6.592524 0.000000 2.380403 2.871914 3.011328 4.500288 4.228999 3.463863 2.166657 5.881087 5.447832 6.794025 6.613927 3.943623 1.090176 6.634248 5.830076 3.432517 2.179211 7.847952 7.573144 5.030683 0.000000 7.154008 5.059501 6.370347 2.851605 4.201596 3.170376 4.549928 2.149211 4.882942 3.247080 4.453670 3.023854 5.514211 1.100638 6.349010 4.321001 5.393893 3.481106 5.338208 2.324231 6.543550 0.000000 7.970969 5.784670 7.029756 3.445584 4.618490 4.250576 5.585783 2.166920 4.886272 2.636114 4.028268 4.362769 6.718898 1.098228 6.342030 5.731037 6.755992 2.371167 4.687582 3.674174 7.707084 1.766903 0.000000 7.153813 5.059135 6.370263 2.851186 4.201442 3.169415 4.549160 2.149262 4.883090 3.247571 4.454081 3.022247 5.513218 1.100635 6.349166 4.319438 5.392586 3.481839 5.338760 2.322195 6.542710 1.776252 1.766891 0.000000 3.706072 3.124656 2.698906 4.226665 2.867926 5.056719 4.527246 4.884270 2.150610 4.463479 3.255573 6.429149 5.566287 6.352951 1.102130 7.193089 6.832071 5.346739 3.488034 7.056463 5.594104 6.909814 6.903475 6.679288 0.000000 5.121532 4.206522 4.028696 4.646703 3.454258 5.795199 5.571567 4.886390 2.165594 4.034176 2.641888 7.155127 6.766879 6.344490 1.096940 8.118414 7.954184 4.691037 2.373281 7.604321 6.926921 6.900317 6.663802 6.900601 1.770743 0.000000 3.705771 3.124788 2.698528 4.226831 2.868041 5.056978 4.527507 4.884341 2.150639 4.463474 3.255540 6.429531 5.566641 6.353002 1.102117 7.193524 6.832495 5.346697 3.487935 7.056850 5.594386 6.679177 6.903644 6.909877 1.764291 1.770710 0.000000 6.344445 5.287371 6.344754 4.754330 5.709637 3.388833 3.852863 5.481949 7.069236 6.873275 7.539814 2.156592 3.420118 5.157484 8.191441 1.089368 2.154498 7.582976 8.628124 2.481738 4.324588 4.711849 6.153736 4.710147 8.263894 9.161485 8.264362 0.000000 4.862444 4.697878 5.301988 5.322154 5.698825 3.888213 3.374519 6.482072 7.080522 7.713190 7.961054 3.424013 2.155304 6.691238 7.825987 2.157153 1.089965 8.634982 9.023701 4.314256 2.500747 6.375920 7.779561 6.374587 7.701688 8.901923 7.702130 2.475047 0.000000 0.6515114 0.4939064 0.2819230 -9.92892 -9.92418 -9.92300 -9.92247 -9.91689 -9.91634 -9.91449 -9.91408 -9.90813 -9.90631 -9.89855 -9.88570 -1.11672 -0.92605 -0.80920 -0.79409 -0.74260 -0.72942 -0.70389 -0.67204 -0.66278 -0.63477 -0.60050 -0.57857 -0.56616 -0.53521 -0.50544 -0.48149 -0.46317 -0.45688 -0.45088 -0.44239 -0.42166 -0.40592 -0.40170 -0.39413 -0.39043 -0.37450 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0.75462 0.36792 0.86769 0.88007 0.84441 -0.03178 0.04562 0.21318 1.17428 0.81373 0.75202 0.44642 0.91790 0.92182 0.79589 -0.10444 -0.09837 0.21859 1.17432 0.81379 0.75839 0.33279 0.90002 0.86238 0.83284 -0.08245 0.00481 0.21514 1.17433 0.81387 0.75465 0.38299 0.92698 0.91184 0.77057 -0.18417 -0.15123 0.19716 1.17432 0.81391 0.75608 0.35874 0.90939 0.92826 0.77500 -0.24632 -0.10398 0.19360 1.17436 0.81399 0.75197 0.54312 0.92544 0.93412 0.77063 0.12090 0.18422 0.25116 1.17437 0.81400 0.75285 0.55114 0.93601 0.92307 0.76740 0.15605 0.10971 0.24863 1.17432 0.81398 0.74994 0.55690 0.92694 0.94753 0.76635 0.00493 0.16657 0.24294 1.17433 0.81401 0.75071 0.55336 0.91129 0.96868 0.75965 0.05364 0.14630 0.22799 1.17414 0.81426 0.72195 0.73979 0.94260 0.88431 0.92680 0.28389 0.15787 0.22328 1.17415 0.81427 0.72499 0.71509 0.93636 0.88224 0.93349 0.25175 0.14119 0.24503 1.17438 0.81407 0.75341 0.53356 0.92827 0.93576 0.75731 0.06430 0.06999 0.24204 1.17438 0.81410 0.75414 0.53797 0.94560 0.91681 0.75840 0.12919 -0.05785 0.24238 0.51912 0.24447 0.51796 0.24386 0.52012 0.22716 0.50993 0.19379 0.51068 0.25361 0.51343 0.24447 0.51070 0.25364 0.50713 0.24886 0.51482 0.26503 0.50713 0.24880 0.51846 0.24920 0.51737 0.24628 0.8089 -3.6866 0.0817 3.7751 -85.3504 -99.3074 -102.1553 4.4415 -0.0131 0.0042 10.2540 -3.7030 -6.5509 4.4415 -0.0131 0.0042 -21.3512 -61.1028 2.1169 12.6168 -5.4384 0.8548 -4.2803 10.8412 2.7357 -0.4773 -2528.2174 -2196.2902 -121.6957 -14.7295 -4.0588 24.6145 23.5342 -7.1073 19.9024 -774.4709 -553.9842 -367.5673 4.7147 -3.3830 -13.9989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258979 0.000000 1.281650 1.409854 0.000000 4.563902 2.316588 3.655977 0.000000 3.592556 1.437064 2.476663 1.431941 0.000000 4.220213 2.312700 3.696355 1.470622 2.341779 0.000000 2.847932 1.432860 2.573090 2.348584 2.342434 1.435149 0.000000 5.921645 3.662760 4.916745 1.419231 2.473899 2.640709 3.747215 0.000000 4.320044 2.571937 3.049158 2.508401 1.415168 3.705024 3.723291 2.931795 0.000000 6.365177 4.194819 5.196604 2.412972 2.778704 3.846678 4.694435 1.416115 2.487680 0.000000 5.704822 3.777734 4.447412 2.802439 2.387593 4.244221 4.680016 2.475662 1.419496 1.415025 0.000000 5.281626 3.643057 4.968226 2.648428 3.738934 1.413331 2.451814 3.391793 5.065921 4.769764 5.434788 0.000000 2.905631 2.573972 3.235166 3.701128 3.722592 2.496996 1.409737 5.057481 5.065437 6.084526 6.082897 2.878762 0.000000 7.110732 4.883049 6.228772 2.574009 3.881960 3.224863 4.594164 1.515836 4.447384 2.550099 3.862069 3.338488 5.709973 0.000000 4.167984 3.179881 2.942467 3.919437 2.595515 4.922212 4.568778 4.445471 1.514319 3.866203 2.547840 6.328980 5.740762 5.960637 0.000000 5.302248 4.205953 5.330743 3.871997 4.710891 2.437919 2.793028 4.777286 6.110307 6.127818 6.670646 1.414387 2.467653 4.730318 7.215576 0.000000 4.304415 3.795495 4.626639 4.274159 4.702903 2.831691 2.410459 5.452883 6.108615 6.674990 6.939139 2.463982 1.415321 5.737880 6.967811 1.416737 0.000000 7.458456 5.290204 6.279677 3.411027 3.874548 4.781556 5.737574 2.170042 3.464830 1.096174 2.170930 5.540117 7.110502 2.744638 4.718754 6.938210 7.608991 0.000000 6.453482 4.706714 5.173088 3.898381 3.386412 5.338899 5.716770 3.455655 2.164485 2.171189 1.096191 6.526437 7.107932 4.721039 2.726811 7.766738 8.012624 2.481853 0.000000 6.302303 4.500501 5.879021 2.990294 4.304475 2.187821 3.454587 3.264455 5.498676 4.679290 5.594799 1.092655 3.971229 2.730801 6.882007 2.174816 3.449039 5.266768 6.650969 0.000000 2.317471 2.896900 3.059564 4.528482 4.251927 3.484292 2.183474 5.930688 5.468260 6.831446 6.637899 3.967867 1.089125 6.708586 5.873809 3.460738 2.191935 7.894008 7.598748 5.060354 0.000000 7.241926 5.091727 6.459657 2.911362 4.259150 3.236923 4.621107 2.180617 4.968879 3.286161 4.515742 3.086618 5.603247 1.106592 6.462270 4.391377 5.480445 3.514442 5.401545 2.377347 6.630491 0.000000 8.041604 5.788198 7.078296 3.478560 4.643206 4.299862 5.635711 2.169432 4.935487 2.641279 4.055125 4.429155 6.793643 1.102896 6.412244 5.808543 6.839890 2.370777 4.714525 3.746176 7.775962 1.783923 0.000000 7.238888 5.088877 6.457124 2.909270 4.257299 3.233341 4.617402 2.180323 4.968046 3.287175 4.516110 3.082566 5.598969 1.106569 6.461356 4.386996 5.475885 3.516622 5.402439 2.374003 6.626223 1.782209 1.784047 0.000000 3.804231 3.194524 2.696075 4.294578 2.935891 5.120848 4.585239 4.971604 2.178934 4.526828 3.290283 6.517415 5.630000 6.466019 1.104392 7.285935 6.910853 5.408183 3.506371 7.153342 5.643840 7.032103 6.983917 6.804180 0.000000 5.238603 4.248354 4.034552 4.668014 3.483277 5.822392 5.606856 4.914716 2.160160 4.038171 2.623655 7.206085 6.819350 6.394876 1.103214 8.181681 8.015488 4.688409 2.335383 7.658236 6.976099 6.962125 6.675285 6.961727 1.794022 0.000000 3.804817 3.195121 2.696498 4.294635 2.936038 5.121134 4.585859 4.971555 2.178852 4.526598 3.289969 6.517676 5.630882 6.466175 1.104394 7.286444 6.911638 5.407904 3.505916 7.153372 5.644938 6.805344 6.984584 7.030915 1.760366 1.794021 0.000000 6.337241 5.299999 6.419108 4.799930 5.749381 3.429876 3.888332 5.535359 7.132678 6.930411 7.598419 2.173678 3.452318 5.222041 8.283187 1.095382 2.176476 7.651004 8.692439 2.496121 4.358383 4.781203 6.240555 4.777011 8.363768 9.230488 8.364243 0.000000 4.821929 4.721473 5.369733 5.367548 5.737155 3.926866 3.406691 6.543785 7.129361 7.770071 8.010487 3.450090 2.170745 6.772313 7.899449 2.177526 1.095282 8.702555 9.076687 4.343673 2.519341 6.466468 7.870327 6.461781 7.781365 8.968823 7.782280 2.498405 0.000000 0.6408886 0.4850664 0.2770549 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7397 LenP2D= 24994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.071888905484 -723.969441334770 0.102447570713 -724.280442201327 -0.311000866556 -724.170058781782 0.110383419545 -724.370255379191 -0.200196597408 -724.406259568782 -0.036004189591 -724.408628679225 -0.002369110443 -724.408916045682 -0.000287366457 -724.408931430235 -0.000015384553 -724.408822878844 0.000108551391 -724.408822355580 0.000000523264 -724.408823244253 -0.000000888673 -724.408823271730 -0.000000027477 -724.408823354591 -0.000000082861 -724.408823359024 -0.000000004432 -724.408823359135 -0.000000000111 -724.408823359177 -0.000000000042 -724.408823359159 0.000000000018 -724.408823359 18 7.217451236666e+02 -3.956204087416e+03 1.374872128582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18232737e-01 -1.45040488e+00 3.21556722e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 6 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 -0.111972740 0.051611289 -0.001685549 -0.005822433 -0.061058460 0.001263217 0.122069967 -0.009123647 0.000836881 -0.007541663 0.017289226 -0.000409890 -0.010023074 -0.001685252 -0.000027038 0.013180664 0.015857300 -0.000250999 0.011836190 0.003469410 -0.000008145 0.009074438 -0.005557297 0.000168133 0.001971611 0.004953527 -0.000091246 0.000772125 -0.008787164 0.000179082 0.005520736 0.005255677 -0.000066528 -0.004064540 -0.011581603 0.000208651 -0.007835835 0.013718305 -0.000338608 -0.002958832 -0.011701450 0.000233768 0.002349573 0.015723441 -0.000303895 -0.004375250 -0.011171640 0.000216942 -0.010093746 0.003439157 -0.000130514 0.002343132 -0.003681769 0.000086467 0.002743933 0.002288362 -0.000032689 0.000240265 -0.003346679 0.000065648 -0.000213144 -0.000193561 0.000012906 -0.002979912 -0.002051512 -0.002538213 0.003808605 0.000154318 0.000017778 -0.003028042 -0.001910391 0.002581091 -0.001811633 0.002080358 -0.000110546 0.005087787 -0.003475462 0.000101350 -0.001818608 0.002077565 -0.000001527 -0.002882811 -0.003053932 0.000050677 -0.003576762 0.000461886 -0.000027205 0.122069967 0.020483991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.425936978068 -724.426056293205 -0.000119315137 -724.425930804796 0.000125488409 -724.426060219382 -0.000129414586 -724.426069782493 -0.000009563111 -724.425952757293 0.000117025199 -724.425952908494 -0.000000151201 -724.425952908630 -0.000000000136 -724.425953007576 -0.000000098946 -724.425953053849 -0.000000046273 -724.425953056769 -0.000000002920 -724.425953056857 -0.000000000088 -724.425953056884 -0.000000000027 -724.425953056864 0.000000000020 -724.425953057 14 7.209021323963e+02 -3.933552581030e+03 1.364123849001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13271 0.85892 0.98792 0.92980 1.03796 1.27624 0.98644 0.24262 0.42193 0.37471 1.15939 0.83066 0.84364 0.76034 0.98325 0.94036 1.10108 0.19278 0.06498 0.41295 1.16052 0.82951 0.96379 0.86968 1.05144 0.83490 0.78886 0.06518 0.12600 0.24036 1.17427 0.81375 0.74586 0.48529 0.90635 0.91133 0.81337 -0.12093 -0.03426 0.23172 1.17431 0.81376 0.75460 0.38226 0.86482 0.88503 0.84335 -0.03588 0.02935 0.21488 1.17431 0.81375 0.74999 0.47531 0.91145 0.91541 0.79309 -0.11089 -0.09512 0.22197 1.17432 0.81383 0.75787 0.34240 0.89487 0.86295 0.83470 -0.08364 -0.00174 0.21465 1.17438 0.81389 0.75325 0.41721 0.91806 0.90111 0.76303 -0.17250 -0.14247 0.19922 1.17437 0.81394 0.75433 0.39123 0.89944 0.91839 0.76939 -0.21912 -0.10193 0.19502 1.17439 0.81402 0.75156 0.55509 0.92091 0.92448 0.76753 0.11357 0.17905 0.25558 1.17440 0.81403 0.75269 0.56253 0.93126 0.91325 0.76329 0.14858 0.10041 0.25405 1.17436 0.81400 0.74983 0.56913 0.91816 0.93985 0.76147 0.00672 0.16673 0.24693 1.17436 0.81403 0.75222 0.55987 0.89864 0.96872 0.75216 0.05150 0.13842 0.22959 1.17418 0.81428 0.72135 0.74493 0.93914 0.87194 0.92416 0.27690 0.15824 0.22525 1.17419 0.81428 0.72517 0.72107 0.93101 0.87106 0.93270 0.24307 0.14332 0.24393 1.17441 0.81410 0.75365 0.54437 0.92246 0.92857 0.75232 0.06202 0.06819 0.24521 1.17441 0.81412 0.75394 0.55022 0.94064 0.90844 0.75390 0.12456 -0.05460 0.24699 0.51598 0.25298 0.51563 0.25237 0.51773 0.23529 0.50884 0.19117 0.50803 0.25686 0.51145 0.25130 0.50805 0.25689 0.50589 0.24815 0.51236 0.27193 0.50588 0.24814 0.51546 0.25523 0.51480 0.25225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C 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 -0.249229 -0.289436 0.069757 0.073242 0.073531 0.150719 0.189794 0.374820 0.404938 -0.456183 -0.414481 -0.347190 -0.339516 -0.850381 -0.799798 -0.265293 -0.212636 0.231046 0.232002 0.246976 0.299989 0.235111 0.237242 0.235059 0.245965 0.215711 0.245976 0.229312 0.232953 0.00000 3.92286994e-01 -1.51466434e+00 3.38932257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9971 -3.8499 0.0861 3.9778 -84.8814 -99.3286 -102.8609 5.2448 -0.0259 -0.0031 10.8089 -3.6383 -7.1706 5.2448 -0.0259 -0.0031 -21.1158 -63.6526 2.1946 14.9900 -6.4643 0.8870 -3.7765 10.2999 2.7625 -0.5388 -2562.1357 -2235.7420 -123.1432 -11.0423 -4.1156 32.4556 23.7878 -7.2897 20.3848 -787.7379 -566.0323 -376.7031 4.7479 -3.5074 -13.4284 0 -724.4259531 4.023E-9 1.483E-4 8.0361712,-2.7050097,-5.3311614,3.8993635,-0.0192349,-0.0023045 C01 [X(C14H12N2O1)] 0.392287 -1.5146643 0.0338932 @ 0.000548271 -0.000310523 0.000008193 -0.000289244 -0.000416105 0.000008236 -0.000579361 0.000540991 -0.000013472 0.000073673 -0.000211477 0.000006685 0.000227595 0.000233365 -0.000003044 -0.000197236 -0.000254423 0.000005975 0.000217551 0.000326183 -0.000006034 -0.000065269 0.000110054 -0.000003627 0.000027021 -0.000110032 0.000002332 0.000038795 0.000000807 -0.000002860 0.000024026 0.000026829 0.000000227 0.000117037 0.000144036 -0.000004508 -0.000037548 -0.000156644 -0.000000147 -0.000001578 0.000150669 0.000000682 -0.000174613 -0.000214943 0.000004735 -0.000029663 0.000000011 -0.000000890 0.000022199 0.000078236 -0.000001869 -0.000003499 0.000007537 0.000001087 -0.000017306 -0.000021504 0.000001286 0.000033833 -0.000012890 -0.000000302 0.000021414 0.000062690 -0.000000790 -0.000003022 -0.000026341 -0.000025007 -0.000021116 -0.000030847 0.000002540 -0.000005667 -0.000026154 0.000022633 0.000024673 0.000033450 0.000033057 0.000016372 0.000045873 0.000000353 0.000027078 0.000032355 -0.000033654 -0.000001097 0.000004801 -0.000000994 0.000006682 -0.000006002 -0.000000822 212.16259999999988 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266421 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000266421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000600 0.000150 0.005458 0.001531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.028001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.1006798729 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258979 0.000000 1.281649 1.409854 0.000000 4.563901 2.316587 3.655977 0.000000 3.592556 1.437064 2.476664 1.431941 0.000000 4.220213 2.312700 3.696355 1.470622 2.341779 0.000000 2.847931 1.432860 2.573090 2.348584 2.342433 1.435149 0.000000 5.921644 3.662760 4.916746 1.419231 2.473899 2.640709 3.747215 0.000000 4.320044 2.571937 3.049158 2.508401 1.415168 3.705025 3.723291 2.931795 0.000000 6.365176 4.194818 5.196604 2.412972 2.778704 3.846678 4.694434 1.416115 2.487680 0.000000 5.704822 3.777734 4.447413 2.802439 2.387593 4.244220 4.680016 2.475662 1.419496 1.415025 0.000000 5.281626 3.643056 4.968226 2.648428 3.738933 1.413330 2.451815 3.391793 5.065921 4.769763 5.434787 0.000000 2.905631 2.573973 3.235167 3.701128 3.722592 2.496996 1.409737 5.057481 5.065438 6.084526 6.082897 2.878762 0.000000 7.110732 4.883048 6.228772 2.574010 3.881960 3.224863 4.594164 1.515836 4.447385 2.550098 3.862068 3.338488 5.709973 0.000000 4.167983 3.179880 2.942467 3.919437 2.595515 4.922212 4.568778 4.445472 1.514319 3.866203 2.547841 6.328980 5.740762 5.960637 0.000000 5.302248 4.205953 5.330743 3.871997 4.710891 2.437919 2.793028 4.777286 6.110307 6.127818 6.670646 1.414388 2.467653 4.730319 7.215576 0.000000 4.304415 3.795495 4.626639 4.274159 4.702903 2.831690 2.410459 5.452882 6.108615 6.674989 6.939139 2.463982 1.415321 5.737879 6.967811 1.416737 0.000000 7.458456 5.290203 6.279677 3.411027 3.874548 4.781556 5.737574 2.170042 3.464831 1.096175 2.170930 5.540117 7.110502 2.744638 4.718754 6.938210 7.608990 0.000000 6.453482 4.706713 5.173089 3.898381 3.386412 5.338899 5.716770 3.455655 2.164485 2.171189 1.096191 6.526437 7.107932 4.721039 2.726811 7.766738 8.012623 2.481853 0.000000 6.302302 4.500501 5.879021 2.990295 4.304475 2.187820 3.454587 3.264455 5.498676 4.679290 5.594799 1.092655 3.971228 2.730801 6.882007 2.174815 3.449037 5.266768 6.650970 0.000000 2.317471 2.896900 3.059564 4.528481 4.251927 3.484292 2.183474 5.930687 5.468260 6.831445 6.637899 3.967867 1.089125 6.708586 5.873808 3.460737 2.191936 7.894008 7.598747 5.060353 0.000000 7.241926 5.091727 6.459657 2.911362 4.259150 3.236922 4.621106 2.180617 4.968879 3.286160 4.515741 3.086618 5.603246 1.106592 6.462270 4.391377 5.480444 3.514442 5.401545 2.377347 6.630490 0.000000 8.041604 5.788198 7.078296 3.478560 4.643206 4.299862 5.635711 2.169432 4.935488 2.641278 4.055124 4.429155 6.793643 1.102896 6.412245 5.808544 6.839890 2.370776 4.714524 3.746177 7.775962 1.783923 0.000000 7.238888 5.088877 6.457125 2.909270 4.257299 3.233341 4.617402 2.180323 4.968047 3.287175 4.516109 3.082566 5.598969 1.106569 6.461356 4.386996 5.475885 3.516621 5.402439 2.374004 6.626223 1.782209 1.784047 0.000000 3.804231 3.194524 2.696075 4.294578 2.935891 5.120849 4.585239 4.971605 2.178934 4.526828 3.290283 6.517414 5.630001 6.466019 1.104391 7.285935 6.910853 5.408183 3.506371 7.153342 5.643840 7.032103 6.983917 6.804181 0.000000 5.238603 4.248354 4.034552 4.668014 3.483277 5.822392 5.606856 4.914716 2.160160 4.038171 2.623656 7.206085 6.819350 6.394877 1.103214 8.181682 8.015488 4.688410 2.335383 7.658237 6.976099 6.962125 6.675286 6.961727 1.794022 0.000000 3.804817 3.195121 2.696498 4.294635 2.936038 5.121135 4.585859 4.971555 2.178852 4.526598 3.289969 6.517676 5.630882 6.466175 1.104394 7.286445 6.911638 5.407904 3.505916 7.153372 5.644938 6.805343 6.984584 7.030915 1.760366 1.794021 0.000000 6.337241 5.299999 6.419108 4.799930 5.749381 3.429876 3.888332 5.535359 7.132679 6.930411 7.598418 2.173679 3.452318 5.222041 8.283188 1.095382 2.176476 7.651005 8.692439 2.496120 4.358383 4.781202 6.240555 4.777011 8.363769 9.230488 8.364244 0.000000 4.821928 4.721473 5.369733 5.367547 5.737155 3.926866 3.406691 6.543785 7.129361 7.770071 8.010486 3.450091 2.170744 6.772313 7.899448 2.177525 1.095282 8.702555 9.076687 4.343673 2.519340 6.466468 7.870327 6.461781 7.781365 8.968823 7.782279 2.498405 0.000000 C14H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s2s6;s4;s5;s8;s9s10;s6;s7;s8;s9;s12;s13s16;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6408886 0.4850665 0.2770549 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= 8001 NPrTT= 41434 LenC2= 7397 LenP2D= 24994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.081693028161 -723.682692264513 0.399000763648 -724.231224390274 -0.548532125762 -723.970525574257 0.260698816017 -724.384408766587 -0.413883192330 -724.415835704391 -0.031426937805 -724.424703498182 -0.008867793791 -724.425929775754 -0.001226277572 -724.426011555844 -0.000081780089 -724.426028411249 -0.000016855405 -724.425965836635 0.000062574613 -724.425965460084 0.000000376551 -724.425965958203 -0.000000498119 -724.425966091331 -0.000000133128 -724.425966159276 -0.000000067944 -724.425966163460 -0.000000004184 -724.425966163632 -0.000000000172 -724.425966163663 -0.000000000032 -724.425966163645 0.000000000018 -724.425966164 19 7.209020140571e+02 -3.933552395836e+03 1.364123735743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 8.94D+02 1.82D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 3.43D+02 3.11D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.85D+00 1.47D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 9.72D-04 2.43D-03. 67 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.72D-07 4.51D-05. 17 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 1.74D-11 5.54D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 3.00D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.937 1.872 218.946 -0.005 -0.012 73.385 507.353 36.599 550.780 -0.014 -0.029 116.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1768.100S Sun Mar 4 00:10:05 2018 -18.79227 -14.12143 -14.09156 -9.96009 -9.95791 -9.93272 -9.93109 -9.92926 -9.92697 -9.92181 -9.92027 -9.91924 -9.91830 -9.91346 -9.91188 -9.90377 -9.89233 -1.05308 -0.91800 -0.79739 -0.78884 -0.73791 -0.72196 -0.70012 -0.67004 -0.66014 -0.63336 -0.60218 -0.57742 -0.56556 -0.53486 -0.50742 -0.47996 -0.46127 -0.45472 -0.43620 -0.43257 -0.41896 -0.40429 -0.39929 -0.38872 -0.38693 -0.37034 -0.37004 -0.36237 -0.35865 -0.34858 -0.34123 -0.33427 -0.32349 -0.31927 -0.30844 -0.30686 -0.29458 -0.26172 -0.23706 -0.21085 -0.20618 -0.19646 -0.11928 -0.06932 -0.04498 -0.01843 -0.01122 0.07021 0.08629 0.08652 0.08759 0.09605 0.10777 0.11389 0.11845 0.12250 0.13433 0.13754 0.14722 0.14768 0.14914 0.15789 0.17138 0.17258 0.18173 0.18236 0.20103 0.21200 0.21936 0.23054 0.23093 0.24447 0.24489 0.24970 0.25926 0.26397 0.26860 0.27455 0.28317 0.29195 0.30100 0.32233 0.32423 0.32530 0.33081 0.34703 0.35670 0.35832 0.36241 0.36584 0.36819 0.37420 0.37425 0.38290 0.39478 0.39922 0.40819 0.41821 0.43045 0.43373 0.43530 0.44500 0.44537 0.47034 0.48466 0.48736 0.49513 0.51254 0.53340 0.54335 0.55863 0.57649 0.57939 0.58637 0.59896 0.60611 0.61196 0.62325 0.64784 0.66358 0.66799 0.69920 0.70527 0.70709 0.74936 0.76735 0.81080 0.83533 0.86669 0.88154 0.90369 0.91732 0.94498 0.95003 0.96957 0.98907 0.99145 1.02182 1.03378 1.04670 1.07114 1.08321 1.09997 1.10030 1.11008 1.13445 1.14717 1.17188 1.18512 1.20541 1.23085 1.23397 1.27361 1.30594 1.36291 1.39727 1.42060 1.46353 1.47700 1.66296 22.26730 22.45104 22.55125 22.56788 22.57945 22.59341 22.62699 22.64745 22.66425 22.66957 22.70204 22.73120 22.78073 22.81077 31.33151 31.49649 41.48876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C 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 -0.249231 -0.289528 0.069769 0.073208 0.073554 0.150772 0.189855 0.374738 0.404861 -0.456191 -0.414451 -0.347161 -0.339577 -0.850340 -0.799799 -0.265294 -0.212628 0.231054 0.232001 0.247001 0.300000 0.235115 0.237235 0.235065 0.245982 0.215727 0.245994 0.229320 0.232947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.249231 -0.289528 0.069769 0.073208 0.073554 0.150772 0.189855 0.374738 0.404861 -0.225138 -0.182450 -0.100160 -0.039577 -0.142925 -0.092096 -0.035974 0.020319 0.00000 -3.07275804e-01 -1.53445781e+00 -4.49573622e-04 2.48937070e+02 1.87216209e+00 2.18946158e+02 -5.33889445e-03 -1.20700286e-02 7.33853192e+01 -0.0010 -0.0006 -0.0006 4.0971 5.6392 5.8239 58.4863 111.9822 118.0215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.4749 111.9638 118.0211 127.6594 189.2753 192.0793 196.8588 213.1927 231.0314 281.3812 315.7114 321.0594 327.4551 375.7321 383.6521 423.0398 440.5974 481.2074 523.0510 554.0603 568.9924 577.9684 605.9617 647.8467 714.2541 741.5602 741.6455 765.9583 788.1849 789.7009 819.0500 883.2730 887.6196 949.5335 957.9259 967.5570 983.2345 992.6358 1013.3263 1028.3813 1042.7498 1044.3888 1067.9669 1105.4629 1136.5913 1170.7121 1189.0157 1203.0527 1245.4788 1264.6807 1272.1982 1298.3646 1339.5681 1370.6754 1389.5716 1400.4450 1407.4257 1415.1481 1436.9842 1462.1186 1464.5337 1468.3825 1471.2301 1482.3505 1511.1246 1588.8412 1591.0413 1609.7012 1621.2620 2972.6869 2990.2882 3049.4148 3072.2081 3086.6224 3092.8501 3124.2332 3136.5094 3147.7324 3157.4151 3179.3108 3218.2078 4.8672 3.0568 5.5294 3.0389 1.2289 4.1889 1.2076 9.3126 2.9085 2.8342 4.5384 4.1631 3.8260 5.1534 7.0272 5.3574 3.2122 5.0393 4.9565 3.7887 5.1929 3.4765 4.3802 6.5468 6.4992 3.4895 6.8759 1.6750 5.7411 3.3273 1.2357 1.4003 5.1691 1.3353 1.3914 2.6247 3.0997 1.3169 1.7302 1.9132 1.5491 1.5410 3.9102 1.9493 1.7042 1.2055 2.6679 2.5472 2.3711 2.4971 2.6420 2.0967 4.5275 3.7064 4.0971 1.3507 1.6335 2.3059 3.0741 1.0450 1.3529 1.8838 1.0461 1.1842 3.5244 7.5179 6.7475 7.5886 8.1326 1.0379 1.0365 1.0976 1.0964 1.0979 1.1008 1.0872 1.0867 1.0963 1.0936 1.0957 1.0951 0.0098 0.0226 0.0454 0.0292 0.0259 0.0911 0.0276 0.2494 0.0915 0.1322 0.2665 0.2528 0.2417 0.4286 0.6094 0.5649 0.3674 0.6875 0.7989 0.6853 0.9905 0.6842 0.9476 1.6189 1.9535 1.1306 2.2283 0.5790 2.1014 1.2226 0.4884 0.6437 2.3995 0.7093 0.7523 1.4477 1.7656 0.7645 1.0467 1.1921 0.9924 0.9903 2.6277 1.4035 1.2971 0.9735 2.2222 2.1722 2.1671 2.3532 2.5194 2.0825 4.7868 4.1027 4.6611 1.5608 1.9064 2.7208 3.7400 1.3163 1.7097 2.3931 1.3341 1.5331 4.7417 11.1817 10.0637 11.5851 12.5947 5.4037 5.4606 6.0136 6.0968 6.1628 6.2040 6.2527 6.2988 6.3999 6.4234 6.5251 6.6821 1.8582 0.9045 0.0592 1.6461 0.0367 1.0560 2.1364 3.1528 0.0005 1.0452 1.8275 0.5222 0.1919 0.3171 1.2675 1.1048 3.3389 0.6439 2.8382 9.5357 11.4499 2.2884 0.7317 1.5432 12.9964 15.4048 14.7195 59.7643 3.8874 20.0029 30.5258 1.2951 12.7180 0.0465 3.8216 46.2137 64.5897 0.6355 15.1299 10.1162 0.1466 13.9265 58.6800 40.4142 28.9468 11.0950 0.7816 54.1730 14.4996 8.5231 14.0790 6.1879 169.4899 0.7801 6.4331 10.1789 19.7590 4.1089 38.2648 13.5094 9.6757 1.7670 15.9101 29.9598 17.2756 0.8423 1.5433 7.1378 3.0354 26.4696 21.8293 17.2777 10.9355 23.7026 30.6492 9.5129 3.8051 30.6963 21.6595 15.6892 2.5401 8 7 7 6 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 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 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