Gaussian 09 GINC-KIMIK2076 CBGUSER 000206380 EM64L-G09RevD.01 14-Nov-2017 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 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2439.inp" -scrdir="/scratch/" chk=000206380.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 000206380 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 14 14 15 15 10 11 5 11 12 10 11 13 6 9 7 16 17 8 18 19 9 20 21 10 22 23 24 14 25 26 15 27 28 29 1.2123 1.2169 1.3892 1.4445 1.4817 1.4584 1.4135 1.4984 1.5048 1.3694 1.5517 1.1055 1.1055 1.5532 1.1022 1.1022 1.5018 1.1056 1.1056 1.4435 1.1117 1.1024 1.1024 1.5052 1.1195 1.1159 1.3301 1.0927 1.0811 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 5 5 11 10 10 11 3 3 6 5 5 5 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 5 5 8 1 1 4 2 2 3 3 3 3 22 22 23 4 4 4 14 14 25 13 13 15 14 14 28 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 12 12 11 13 13 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 10 10 4 9 9 3 4 4 22 23 24 23 24 24 14 25 26 25 26 26 15 27 27 28 29 29 120.4946 121.2978 118.2068 125.2056 118.2055 116.5147 125.5754 121.547 112.8774 103.7394 111.7148 111.7077 111.5579 111.5666 106.6655 107.362 110.6926 110.6955 110.7233 110.7249 106.6817 104.6511 111.7691 111.7686 111.1802 111.1476 106.4323 111.37 123.6148 125.0147 117.8206 129.3083 112.8699 119.6141 124.1063 116.2667 109.8952 110.8237 110.8573 107.7717 107.7876 109.6059 110.6471 107.893 108.9022 109.4974 112.1562 107.6077 123.0218 114.5055 122.4615 123.0665 123.9789 112.9539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 11 11 12 12 5 5 12 12 5 5 5 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 3 3 3 9 9 9 3 3 6 6 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 5 5 8 8 4 4 25 25 26 26 13 13 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 5 5 5 5 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 6 9 6 9 2 4 2 4 22 23 24 22 23 24 1 9 1 9 2 3 2 3 14 25 26 14 25 26 7 16 17 7 16 17 8 10 8 10 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 5 10 5 10 5 10 1 4 1 4 15 27 15 27 15 27 28 29 28 29 -179.8223 0.3259 -0.1541 179.9941 -178.8496 -0.0974 1.4721 -179.7758 179.8021 60.7943 -61.1495 -0.5223 -119.5301 118.5261 -179.7406 -0.115 3.5104 -176.864 178.6928 0.0029 -4.509 176.8012 82.6969 -37.069 -153.5911 -94.3347 145.8994 29.3773 -179.8311 -59.5309 59.862 0.0319 120.332 -120.2751 179.7679 -0.4678 -0.1012 179.663 0.0459 -120.912 121.0075 -120.3605 118.6815 0.6011 120.4484 -0.5095 -118.59 -0.0996 -120.5322 120.2935 120.8389 0.4064 -118.7679 -121.0427 118.5247 -0.6496 0.1238 -179.6365 120.9477 -58.8126 -120.6821 59.5576 179.9172 0.3451 -0.3508 -179.9229 128.507 -52.6877 -112.6953 66.1099 6.6886 -174.5061 178.3516 -1.9753 -0.36 179.3132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 7021 NPrTT= 35868 LenC2= 6531 LenP2D= 22048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.07D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00328 0.00401 0.00611 0.00944 0.01034 0.01143 0.01189 0.01307 0.01458 0.01604 0.01667 0.02975 0.02983 0.03020 0.03208 0.04165 0.04391 0.04842 0.05083 0.05112 0.05771 0.05793 0.06344 0.07233 0.07458 0.07507 0.07643 0.08257 0.08338 0.09477 0.09890 0.11161 0.13174 0.14593 0.15998 0.16011 0.16011 0.16027 0.16187 0.21425 0.22043 0.22079 0.22607 0.24184 0.24999 0.25000 0.25048 0.25222 0.26239 0.27041 0.27081 0.28721 0.30867 0.31575 0.31834 0.31886 0.32207 0.32455 0.32924 0.33064 0.33069 0.33081 0.33119 0.33392 0.33424 0.33431 0.33436 0.33793 0.34503 0.34720 0.35856 0.35931 0.36899 0.38840 0.43412 0.46832 0.48017 0.59943 0.77688 0.97632 RFO step: Lambda=-9.26234859D-07. 1 2 0.00094970 0.00000058 0.00000150 0.00000146 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 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 A53 A54 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 D75 D76 2.39887 2.38993 2.62745 2.69407 2.79151 2.72804 2.66606 2.82652 2.86058 2.60144 2.96509 2.09262 2.09253 2.96918 2.08443 2.08445 2.85503 2.08929 2.08935 2.73841 2.07879 2.08632 2.08612 2.86774 2.08664 2.07999 2.56069 2.07597 2.07119 2.07214 2.10787 2.12001 2.05530 2.20191 2.04202 2.03886 2.17421 2.14256 1.96642 1.80876 1.94304 1.94345 1.95668 1.95610 1.85810 1.87641 1.92601 1.92687 1.93299 1.93378 1.86847 1.81363 1.95776 1.95747 1.94201 1.94271 1.85278 1.95954 2.11354 2.21004 2.09939 2.19877 1.98503 2.12167 2.14612 2.01539 1.87542 1.93165 1.93095 1.90781 1.90846 1.90908 1.95004 1.85372 1.87487 1.92088 1.93573 1.92655 2.15987 2.01574 2.10744 2.12100 2.12008 2.04209 -3.13969 0.00094 0.00282 -3.13974 -3.13310 0.00405 0.00761 -3.13843 -3.13429 1.06700 -1.05199 0.00819 -2.07370 2.09049 3.13137 -0.00971 0.02096 -3.12012 3.13789 0.00082 -0.03484 3.11127 1.46110 -0.63371 -2.69537 -1.65228 2.53610 0.47444 3.13711 -1.03954 1.03106 -0.00360 2.10293 -2.10966 -3.14025 -0.01092 0.00048 3.12981 0.00517 -2.10466 2.11648 -2.09211 2.08124 0.01919 2.10265 -0.00719 -2.06923 -0.00495 -2.10455 2.09534 2.10050 0.00090 -2.08240 -2.11191 2.07168 -0.01162 0.00287 -3.12564 2.11308 -1.01543 -2.10735 1.04732 -3.12664 0.01441 0.00082 -3.14132 2.02072 -1.13866 -2.20754 0.91626 -0.07055 3.05325 3.11996 -0.02944 -0.00295 3.13084 0.00027 0.00030 -0.00013 0.00005 -0.00007 0.00037 -0.00005 -0.00004 0.00008 0.00001 0.00006 0.00002 0.00001 0.00004 0.00001 0.00000 0.00008 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00009 -0.00005 -0.00004 0.00017 0.00005 0.00007 0.00012 0.00001 0.00008 -0.00009 0.00010 -0.00015 0.00005 -0.00011 0.00015 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00004 0.00010 -0.00014 -0.00001 0.00009 -0.00008 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00009 0.00002 -0.00010 -0.00002 -0.00003 0.00005 0.00001 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 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00029 0.00026 -0.00007 -0.00011 0.00000 -0.00002 -0.00018 -0.00007 0.00008 0.00002 0.00008 0.00001 0.00001 0.00007 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00010 -0.00002 0.00008 0.00005 0.00005 0.00009 -0.00004 0.00006 -0.00002 0.00004 -0.00005 0.00002 -0.00010 0.00014 -0.00004 0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00006 -0.00019 0.00014 0.00000 -0.00006 0.00006 0.00016 -0.00018 -0.00001 -0.00008 -0.00002 0.00000 0.00010 0.00008 -0.00009 0.00009 -0.00011 0.00006 -0.00009 -0.00016 0.00022 0.00008 0.00009 -0.00018 -0.00013 -0.00017 0.00030 0.00008 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0.00030 -0.00031 0.00014 -0.00023 0.00108 -0.00012 -0.00013 0.00025 0.00000 0.00023 0.00006 0.00004 0.00014 0.00002 0.00002 0.00025 -0.00002 0.00000 0.00007 -0.00003 0.00006 0.00005 0.00029 -0.00016 -0.00011 0.00028 0.00014 0.00019 0.00035 -0.00003 0.00035 -0.00032 0.00048 -0.00062 0.00014 -0.00039 0.00053 -0.00014 0.00009 -0.00010 -0.00003 0.00008 0.00002 -0.00006 -0.00005 -0.00015 -0.00003 -0.00004 0.00010 0.00015 -0.00005 -0.00002 -0.00002 0.00000 -0.00007 0.00015 0.00015 -0.00012 -0.00003 0.00011 0.00040 -0.00051 -0.00002 0.00037 -0.00036 -0.00007 0.00019 0.00014 0.00002 0.00000 -0.00027 0.00015 0.00009 -0.00002 -0.00006 -0.00030 0.00016 0.00039 0.00016 -0.00055 -0.00008 -0.00020 0.00028 0.00008 0.00014 0.00000 0.00006 -0.00008 -0.00036 0.00000 -0.00028 0.00037 0.00028 0.00041 0.00030 0.00021 0.00033 -0.00056 0.00023 -0.00066 0.00013 -0.00011 0.00017 -0.00002 0.00026 0.00180 0.00173 0.00151 0.00170 0.00163 0.00141 -0.00073 -0.00063 -0.00079 -0.00077 -0.00068 -0.00084 0.00005 0.00031 0.00010 0.00035 0.00111 0.00127 0.00120 0.00114 0.00130 0.00122 0.00114 0.00131 0.00123 -0.00107 -0.00102 -0.00119 -0.00130 -0.00125 -0.00142 -0.00106 -0.00102 -0.00119 0.00062 0.00035 0.00056 0.00029 0.00071 0.00044 0.00038 -0.00047 0.00067 -0.00018 -0.00030 -0.00058 -0.00014 -0.00042 -0.00017 -0.00045 -0.00012 0.00019 0.00016 0.00047 2.39913 2.39023 2.62714 2.69421 2.79128 2.72912 2.66595 2.82639 2.86082 2.60144 2.96532 2.09268 2.09257 2.96932 2.08446 2.08446 2.85528 2.08926 2.08934 2.73848 2.07876 2.08637 2.08617 2.86803 2.08648 2.07988 2.56098 2.07611 2.07138 2.07249 2.10784 2.12036 2.05498 2.20239 2.04140 2.03900 2.17382 2.14309 1.96628 1.80885 1.94295 1.94342 1.95676 1.95613 1.85803 1.87636 1.92586 1.92684 1.93295 1.93388 1.86862 1.81358 1.95773 1.95745 1.94201 1.94264 1.85294 1.95969 2.11342 2.21001 2.09950 2.19917 1.98451 2.12166 2.14648 2.01503 1.87536 1.93184 1.93109 1.90782 1.90846 1.90881 1.95018 1.85381 1.87485 1.92082 1.93544 1.92671 2.16025 2.01590 2.10689 2.12091 2.11988 2.04237 -3.13961 0.00107 0.00282 -3.13968 -3.13318 0.00369 0.00760 -3.13871 -3.13392 1.06728 -1.05158 0.00849 -2.07350 2.09082 3.13080 -0.00948 0.02030 -3.11999 3.13778 0.00099 -0.03486 3.11153 1.46290 -0.63198 -2.69386 -1.65057 2.53773 0.47585 3.13638 -1.04017 1.03026 -0.00438 2.10225 -2.11050 -3.14020 -0.01062 0.00058 3.13016 0.00629 -2.10339 2.11768 -2.09098 2.08253 0.02041 2.10379 -0.00588 -2.06800 -0.00601 -2.10557 2.09415 2.09920 -0.00036 -2.08382 -2.11297 2.07066 -0.01281 0.00349 -3.12528 2.11364 -1.01514 -2.10664 1.04776 -3.12626 0.01394 0.00149 -3.14150 2.02042 -1.13924 -2.20768 0.91585 -0.07072 3.05280 3.11984 -0.02925 -0.00279 3.13131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000061 0.003316 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.682405e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 14 14 15 15 10 11 5 11 12 10 11 13 6 9 7 16 17 8 18 19 9 20 21 10 22 23 24 14 25 26 15 27 28 29 1.2694 1.2647 1.3904 1.4256 1.4772 1.4436 1.4108 1.4957 1.5138 1.3766 1.5691 1.1074 1.1073 1.5712 1.103 1.103 1.5108 1.1056 1.1056 1.4491 1.1 1.104 1.1039 1.5175 1.1042 1.1007 1.3551 1.0986 1.096 1.0965 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A53 A54 5 5 11 10 10 11 3 3 6 5 5 5 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 5 5 8 1 1 4 2 2 3 3 3 3 22 22 23 4 4 4 14 14 25 13 13 15 14 14 28 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 12 12 11 13 13 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 10 10 4 9 9 3 4 4 22 23 24 23 24 24 14 25 26 25 26 26 15 27 27 28 29 29 120.772 121.4678 117.7601 126.1601 116.9992 116.8182 124.5732 122.7594 112.6674 103.6345 111.3283 111.3514 112.1094 112.0764 106.4611 107.5103 110.3524 110.4016 110.7519 110.7972 107.0552 103.9136 112.1711 112.1547 111.2692 111.3088 106.1567 112.2732 121.0967 126.6258 120.2861 125.9803 113.7336 121.5629 122.9633 115.4733 107.4538 110.6753 110.6354 109.3092 109.347 109.3823 111.7289 106.2105 107.4222 110.0584 110.9093 110.3831 123.7513 115.4932 120.7476 121.5241 121.4716 117.0029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D75 11 11 12 12 5 5 12 12 5 5 5 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 3 3 3 9 9 9 3 3 6 6 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 5 5 8 8 4 4 25 25 26 26 13 13 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 5 5 5 5 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 6 9 6 9 2 4 2 4 22 23 24 22 23 24 1 9 1 9 2 3 2 3 14 25 26 14 25 26 7 16 17 7 16 17 8 10 8 10 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 5 10 5 10 5 10 1 4 1 4 15 27 15 27 15 27 28 29 28 -179.8911 0.0537 0.1615 -179.8937 -179.5134 0.2319 0.4359 -179.8188 -179.5816 61.1344 -60.2747 0.4695 -118.8145 119.7764 179.4141 -0.5564 1.201 -178.7695 179.7881 0.0467 -1.9959 178.2627 83.715 -36.3089 -154.4333 -94.6685 145.3076 27.1831 179.7432 -59.5613 59.0751 -0.2064 120.489 -120.8746 -179.9233 -0.6258 0.0274 179.3249 0.2965 -120.5882 121.2654 -119.8693 119.246 1.0996 120.4729 -0.4118 -118.5582 -0.2833 -120.5817 120.054 120.3497 0.0513 -119.313 -121.0033 118.6984 -0.6659 0.1646 -179.0859 121.0704 -58.18 -120.7424 60.0071 -179.1431 0.8254 0.0469 -179.9846 115.7787 -65.2406 -126.4827 52.498 -4.0423 174.9383 178.7605 -1.6869 -0.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615793 0.000000 4.104009 2.303197 0.000000 2.290590 2.325546 2.427304 0.000000 3.624676 3.556876 1.389194 2.775887 0.000000 4.797731 4.874757 2.574236 4.274350 1.504813 0.000000 4.536136 5.956728 3.761025 4.781942 2.404428 1.551668 0.000000 3.087069 5.542957 3.695512 3.856517 2.372639 2.501670 1.553173 0.000000 2.402207 4.055727 2.407420 2.418065 1.369384 2.396224 2.418211 1.501811 0.000000 1.212286 3.668827 2.895429 1.458393 2.479449 3.779246 3.824021 2.612861 1.443528 0.000000 3.608411 1.216938 1.444470 1.413541 2.460270 3.883295 4.824260 4.330455 2.839730 2.549894 0.000000 5.585256 2.757493 1.481722 3.781147 2.502794 3.034683 4.517381 4.863400 3.766675 4.377143 2.511024 0.000000 2.744590 2.786338 3.788319 1.498388 4.272821 5.771060 6.211204 5.137937 3.802601 2.537266 2.476764 4.987118 0.000000 3.281315 3.518007 4.524826 2.470110 4.967646 6.407269 6.790510 5.698473 4.467185 3.250453 3.306027 5.656706 1.505227 0.000000 4.608593 3.910783 5.358363 3.572974 6.010119 7.440198 7.959140 6.955027 5.679495 4.534510 4.076590 6.270884 2.493429 1.330144 0.000000 5.499546 5.148284 2.926453 4.828870 2.172016 1.105518 2.211438 3.264728 3.152678 4.464517 4.281880 3.042590 6.313241 7.119288 8.123856 0.000000 5.496976 5.156158 2.928319 4.826449 2.171925 1.105515 2.211546 3.265426 3.152251 4.461314 4.281362 3.044709 6.289061 6.731614 7.656846 1.773508 0.000000 5.155060 6.659945 4.466956 5.504102 3.167313 2.198013 1.102229 2.199732 3.179033 4.522713 5.545866 5.118381 6.899656 7.283931 8.415623 2.940768 2.347533 0.000000 5.159052 6.654634 4.466332 5.507278 3.168030 2.198060 1.102242 2.199762 3.180495 4.527031 5.547095 5.117382 6.922774 7.643750 8.842524 2.347442 2.940396 1.768431 0.000000 3.139079 6.090303 4.380732 4.261936 3.130864 3.267881 2.215481 1.105588 2.162767 2.940851 4.886097 5.574805 5.396331 5.688622 6.934163 4.170994 3.776990 2.353243 2.943768 0.000000 3.144003 6.081109 4.376993 4.263034 3.128905 3.266245 2.215514 1.105640 2.162400 2.944990 4.884218 5.570879 5.423077 6.140699 7.444532 3.773920 4.170443 2.945115 2.353305 1.770973 0.000000 6.033575 2.274295 2.133689 3.959616 3.413061 4.128008 5.578843 5.781408 4.541084 4.867819 2.552968 1.111745 4.903473 5.544793 5.950582 4.117752 4.122039 6.188365 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85926 0.96902 0.83557 1.27419 1.10295 1.04377 0.39561 0.22905 0.36990 1.13242 0.85927 0.96811 0.83536 1.19025 1.16001 1.07204 0.33190 0.30359 0.38512 1.15917 0.83106 0.82095 0.72731 0.96843 0.96373 1.15417 0.08713 0.08645 0.40821 1.15930 0.83090 0.82812 0.73690 0.96714 0.95462 1.13427 0.15130 0.03762 0.43828 1.17442 0.81384 0.76710 0.31686 0.88247 0.90002 0.77977 -0.02701 -0.01236 0.18567 1.17424 0.81419 0.72545 0.62794 0.85333 0.90566 0.92787 0.10567 0.11658 0.23743 1.17428 0.81425 0.72272 0.62843 0.89900 0.82874 0.93366 0.15168 0.05118 0.24424 1.17424 0.81421 0.72403 0.64643 0.84108 0.90807 0.93338 0.09091 0.13643 0.24514 1.17423 0.81388 0.74311 0.43109 0.89683 0.90093 0.85083 -0.01342 -0.06566 0.23232 1.17445 0.81387 0.78975 0.20283 0.90628 0.84832 0.77547 0.08995 0.09082 0.15842 1.17439 0.81434 0.78813 0.14080 0.85071 0.87254 0.80320 0.09076 0.09205 0.15205 1.17423 0.81438 0.73230 0.71108 0.96927 0.76907 0.95453 0.20073 0.09708 0.19903 1.17431 0.81422 0.73420 0.68623 0.74940 0.97320 0.91868 0.07062 0.16921 0.13141 1.17446 0.81414 0.76485 0.41871 0.88811 0.83993 0.86292 0.06346 0.14570 0.04406 1.17442 0.81425 0.75661 0.57145 0.89132 0.83993 0.90302 0.15736 0.22423 0.24978 0.51158 0.24820 0.51158 0.24809 0.51641 0.25074 0.51638 0.25070 0.51283 0.24813 0.51276 0.24743 0.49726 0.21914 0.51164 0.25610 0.51161 0.25540 0.50036 0.25220 0.50244 0.25742 0.51604 0.22960 0.51974 0.26256 0.51891 0.25353 -4.2379 -2.3678 1.0219 4.9609 -77.9597 -95.5719 -86.2769 4.8910 -0.0869 0.4017 8.6431 -8.9691 0.3260 4.8910 -0.0869 0.4017 -7.1659 -28.6104 -2.6750 -30.3119 1.9185 3.6795 3.4620 5.7803 7.3383 -0.0650 -2798.6079 -1293.2860 -245.5549 -61.8947 46.1701 4.2393 -14.6596 15.2181 -17.0182 -711.8758 -490.9612 -244.2684 -2.4415 13.0162 3.6326 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706358 0.000000 4.146133 2.349343 0.000000 2.354541 2.351916 2.398533 0.000000 3.648375 3.605170 1.390385 2.744916 0.000000 4.829589 4.919355 2.571628 4.254247 1.513751 0.000000 4.565003 6.025574 3.777568 4.786061 2.423463 1.569058 0.000000 3.101773 5.626328 3.726918 3.874899 2.398805 2.532630 1.571223 0.000000 2.423391 4.130102 2.428924 2.422374 1.376622 2.406802 2.427535 1.510818 0.000000 1.269427 3.696590 2.878337 1.443617 2.460820 3.780579 3.847759 2.644755 1.449105 0.000000 3.674325 1.264697 1.425640 1.410820 2.448242 3.870480 4.837499 4.363706 2.865472 2.545173 0.000000 5.623084 2.785157 1.477204 3.749891 2.501927 3.020538 4.522554 4.886792 3.780503 4.355534 2.485231 0.000000 2.773064 2.787545 3.762481 1.495732 4.240325 5.749139 6.209034 5.141792 3.793774 2.506344 2.476230 4.961254 0.000000 3.313151 3.521097 4.541761 2.494156 4.985592 6.439353 6.840515 5.748340 4.504067 3.256492 3.334583 5.672049 1.517544 0.000000 4.664636 3.768584 5.248528 3.540818 5.923528 7.356521 7.922128 6.951328 5.651916 4.509067 3.991256 6.134935 2.534583 1.355060 0.000000 5.532721 5.179668 2.915112 4.799492 2.176481 1.107368 2.235204 3.297527 3.161540 4.460763 4.256055 3.017919 6.277378 7.136745 8.025684 0.000000 5.525742 5.179344 2.912493 4.796645 2.176734 1.107319 2.234752 3.301422 3.164135 4.457195 4.253589 3.014077 6.263263 6.761820 7.547145 1.774077 0.000000 5.178403 6.717474 4.474691 5.503927 3.180542 2.209638 1.103035 2.216661 3.185960 4.545068 5.551225 5.113850 6.898468 7.336545 8.371000 2.961959 2.368891 0.000000 5.194960 6.724656 4.481900 5.514897 3.185851 2.210274 1.103042 2.217244 3.191042 4.557324 5.560291 5.119412 6.920360 7.692346 8.813470 2.370460 2.958351 1.774002 0.000000 3.140567 6.170521 4.411390 4.284658 3.156223 3.301596 2.236562 1.105604 2.171815 2.976384 4.921555 5.598788 5.408724 5.747222 6.944878 4.206370 3.820419 2.379291 2.964862 0.000000 3.162838 6.169681 4.410787 4.290711 3.154606 3.297775 2.236380 1.105635 2.172334 2.988014 4.923309 5.596351 5.428963 6.186635 7.463350 3.810332 4.206302 2.967554 2.379856 1.767792 0.000000 6.029780 2.241449 2.089744 3.883994 3.378225 4.095603 5.561749 5.772726 4.518663 4.800082 2.480280 1.100048 4.834819 5.506742 5.758133 4.083760 4.076019 6.161594 6.170753 6.448404 6.449084 0.000000 6.111424 3.530803 2.133694 4.388194 2.830776 3.004139 4.514292 5.068701 4.133277 4.858814 3.212583 1.104031 5.634698 6.523414 7.061485 2.597120 3.151924 5.199080 4.884817 5.922117 5.642126 1.797824 0.000000 6.103984 3.544726 2.133118 4.390079 2.824442 2.989926 4.499644 5.060923 4.129524 4.854797 3.218012 1.103928 5.626613 6.112600 6.514766 3.139256 2.579112 4.864682 5.185377 5.639941 5.911093 1.798160 1.801801 0.000000 2.400122 3.737356 4.444430 2.092512 4.682231 6.143473 6.380548 5.145756 3.975984 2.574709 3.295580 5.736838 1.104200 2.161396 3.279132 6.644979 6.791749 7.119081 6.988700 5.397897 5.218548 5.707403 6.287263 6.450560 0.000000 3.782449 2.353490 3.931821 2.105842 4.693038 6.195648 6.852959 5.930330 4.503582 3.368711 2.529063 4.897404 1.100683 2.169491 2.666123 6.581468 6.690636 7.601205 7.514133 6.317692 6.204942 4.553673 5.525303 5.667661 1.810354 0.000000 2.916157 4.346904 4.903936 2.869196 5.066349 6.429576 6.603521 5.402687 4.367259 3.141731 3.904370 6.142115 2.223694 1.098554 2.136616 7.240224 6.740776 6.993964 7.485314 5.208099 5.843504 6.142308 6.994532 6.473248 2.533644 3.122691 0.000000 5.322183 4.709250 6.061857 4.452772 6.668240 8.036883 8.541871 7.568379 6.363882 5.267421 4.905325 6.909515 3.535808 2.142554 1.096028 8.784661 8.130260 8.877501 9.488858 7.422665 8.134938 6.549464 7.893851 7.157160 4.192117 3.759060 2.489790 0.000000 5.315873 3.416451 5.300848 3.810903 6.185632 7.630547 8.363375 7.496003 6.096045 5.007652 3.972895 6.003119 2.790023 2.142437 1.096531 8.180775 7.822290 8.885710 9.211341 7.624511 7.992576 5.449628 6.890169 6.467164 3.610904 2.463690 3.118955 1.869493 0.000000 0.9660060 0.4652710 0.3374922 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= 175 175 175 175 175 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 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= 7021 NPrTT= 35868 LenC2= 6534 LenP2D= 22029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.07D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.254735579806 -685.925417524002 0.329318055804 -686.520644447326 -0.595226923325 -686.608461444427 -0.087816997101 -686.633567569075 -0.025106124648 -686.639560854530 -0.005993285455 -686.639988433635 -0.000427579105 -686.640017739871 -0.000029306237 -686.640022624840 -0.000004884969 -686.640059574809 -0.000036949970 -686.640059361464 0.000000213346 -686.640059877873 -0.000000516410 -686.640060021185 -0.000000143312 -686.640060052524 -0.000000031339 -686.640060056579 -0.000000004056 -686.640060056635 -0.000000000056 -686.640060056676 -0.000000000040 -686.640060056689 -0.000000000013 -686.640060057 18 6.838294583345e+02 -3.618046267936e+03 1.239159242390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66732608e+00 -9.31564491e-01 4.02039782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018274579 0.078354887 -0.004514837 0.047300124 -0.046125509 -0.008951644 -0.000187893 0.000192543 0.000911481 -0.003945437 -0.009983028 -0.000196954 0.010949135 -0.006553453 -0.002046390 -0.003112582 -0.006261803 0.000727270 -0.007360284 0.003042256 0.001472984 0.000232734 0.010782570 -0.000278341 -0.005541678 0.008214722 0.000912513 -0.008301564 -0.073197311 0.001890011 -0.043367401 0.036312311 0.006627886 0.006666448 -0.003788156 -0.001487605 -0.002647813 0.002594633 -0.015035524 -0.016693171 0.006592482 -0.008317419 0.019844478 -0.008070302 0.010783776 0.000468495 -0.001860934 -0.000514612 0.000633057 -0.001840343 0.000349126 -0.000392624 -0.000255040 0.000588450 -0.000606788 -0.000264206 -0.000366659 0.000073496 0.001270621 -0.000466083 0.000220951 0.001259440 0.000378602 -0.003174998 0.008476988 0.000526833 -0.001863155 0.000838558 -0.000428296 -0.001576259 0.000907381 0.001131677 -0.004514572 -0.006110311 0.005419054 -0.005176354 0.004642304 0.006890619 0.000573877 0.002838884 0.003354085 0.002327035 0.005119512 0.010711094 0.000898167 -0.007129697 -0.010071095 0.078354887 0.015937782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.651500282191 -686.651614189315 -0.000113907124 -686.651613467467 0.000000721849 -686.651592180716 0.000021286751 -686.651590910835 0.000001269880 -686.651592745180 -0.000001834345 -686.651592702635 0.000000042545 -686.651592804682 -0.000000102046 -686.651592805678 -0.000000000997 -686.651592806240 -0.000000000562 -686.651592806290 -0.000000000050 -686.651592806290 0.000000000000 -686.651592806 12 6.833473472435e+02 -3.609784642567e+03 1.235280195985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745699 -18.736632 -14.071883 -14.054259 -10.040500 -10.005945 -9.971671 -9.944744 -9.931672 -9.929441 -9.916978 -9.914181 -9.908639 -9.902703 -9.891417 -0.982977 -0.945538 -0.898735 -0.855390 -0.783704 -0.718842 -0.687791 -0.671827 -0.658792 -0.626057 -0.585344 -0.567135 -0.537067 -0.517452 -0.501900 -0.465105 -0.454146 -0.428750 -0.427577 -0.412136 -0.395086 -0.389387 -0.383275 -0.380793 -0.372859 -0.365886 -0.351775 -0.345253 -0.342359 -0.336518 -0.324099 -0.321919 -0.315364 -0.305731 -0.280893 -0.240781 -0.228859 -0.225512 -0.206674 -0.198956 -0.067460 -0.031495 -0.024754 0.058627 0.061558 0.061859 0.075651 0.090787 0.107615 0.108855 0.109938 0.116372 0.122070 0.129425 0.132103 0.146708 0.152911 0.157214 0.159336 0.166862 0.175169 0.188089 0.189824 0.202164 0.219274 0.221007 0.228128 0.232344 0.241737 0.248531 0.255024 0.261016 0.269189 0.271763 0.275253 0.279067 0.293856 0.309982 0.312538 0.319021 0.329380 0.334793 0.338309 0.349319 0.359036 0.363587 0.367433 0.373103 0.385498 0.398228 0.405152 0.422047 0.431213 0.440049 0.455560 0.463172 0.473397 0.485699 0.493432 0.505399 0.534013 0.539092 0.551439 0.564089 0.575027 0.593070 0.609740 0.629375 0.671505 0.692250 0.717430 0.742960 0.770824 0.795200 0.812530 0.824256 0.851988 0.872465 0.876644 0.893317 0.920870 0.943391 0.949944 0.954845 0.980292 0.990786 1.002884 1.018192 1.059337 1.060778 1.080793 1.094898 1.118030 1.130543 1.150402 1.155239 1.184479 1.189320 1.192931 1.230240 1.270629 1.318619 1.356157 1.425565 1.488501 1.526866 1.684651 1.736924 22.317508 22.410765 22.417574 22.539222 22.560395 22.591811 22.594191 22.619760 22.675491 22.692585 22.753123 31.483952 31.507591 41.551323 41.575905 29.117499 29.117352 22.045142 22.044891 15.958541 15.956047 15.954171 15.956927 15.957521 15.957011 15.951797 15.958658 15.957530 15.956926 15.956869 2.232217 2.525073 2.177578 2.173016 1.527313 1.478716 1.577360 1.561203 1.718526 1.590207 1.732375 1.689879 1.448712 1.387967 1.338653 1.426605 1.003376 1.336316 1.030388 1.108322 1.348568 1.993233 1.266683 1.800792 1.064699 1.178504 1.611138 1.760178 1.801977 1.383988 1.378049 1.318288 1.381476 1.209996 1.483541 1.979381 2.074677 1.573063 2.406486 1.748270 1.903712 2.104544 1.478912 1.597967 1.317734 1.958642 1.103203 1.487565 1.694837 1.382083 1.439628 1.016240 1.122615 1.162334 1.572371 1.528389 1.282811 1.173680 1.478265 1.857407 1.536720 1.266182 1.345774 1.701713 1.194329 1.353886 1.448918 1.471862 1.360601 1.284325 1.754770 1.315801 1.428059 1.668378 1.726238 1.693445 2.175828 1.564994 1.888737 1.544931 1.849193 1.953586 1.674111 1.304456 1.241910 1.110691 2.069452 2.116629 2.486983 1.653122 1.990115 2.213241 1.751994 1.962168 2.303180 2.086173 1.993845 2.513470 2.200558 2.101965 2.040384 2.315567 2.849054 2.082196 2.474385 2.328041 2.707824 2.207952 2.294382 2.425493 2.566637 2.439606 2.543541 2.649512 2.719301 2.947980 2.897842 2.781128 2.814832 2.919114 2.936516 2.948594 2.979725 3.056260 2.833257 2.519403 2.899485 2.780521 2.659449 2.537158 2.770094 2.650600 2.744906 2.868338 2.799007 2.614930 2.758625 2.844553 2.915652 3.010236 2.820940 2.838521 2.962851 3.817618 3.435540 3.579050 5.173055 5.167298 57.404508 57.397225 57.398949 57.400057 57.409024 57.398709 57.403655 57.397747 57.374256 57.395277 57.397874 80.073714 80.072750 105.844558 105.842729 6.833473472435D+02 PT1786.900S 2017-11-14T21:18:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.211715 -0.238056 -0.206623 -0.238445 0.219216 -0.488365 -0.448177 -0.513934 0.035853 0.149843 0.221026 -0.621700 -0.421481 -0.016328 -0.582356 0.240225 0.240337 0.232853 0.232920 0.239046 0.239809 0.283597 0.232261 0.232989 0.247442 0.240141 0.254363 0.217699 0.227562 0.00000 -10.00595 -9.97167 -9.94474 -9.93167 -9.92944 -9.91698 -9.91418 -9.90864 -9.90270 -9.89142 -0.98298 -0.94554 -0.89873 -0.85539 -0.78370 -0.71884 -0.68779 -0.67183 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1.05934 1.06078 1.08079 1.09490 1.11803 1.13054 1.15040 1.15524 1.18448 1.18932 1.19293 1.23024 1.27063 1.31862 1.35616 1.42556 1.48850 1.52687 1.68465 1.73692 22.31751 22.41076 22.41757 22.53922 22.56040 22.59181 22.59419 22.61976 22.67549 22.69259 22.75312 31.48395 31.50759 41.55132 41.57591 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74570 -18.73663 -14.07188 -14.05426 -10.04050 -10.00595 -9.97167 -9.94474 -9.93167 -9.92944 -9.91698 -9.91418 -9.90864 -9.90270 -9.89142 -0.98298 -0.94554 -0.89873 -0.85539 -0.78370 -0.71884 -0.68779 -0.67183 -0.65879 -0.62606 -0.58534 -0.56714 -0.53707 -0.51745 -0.50190 -0.46511 -0.45415 -0.42875 -0.42758 -0.41214 -0.39509 -0.38939 -0.38327 -0.38079 -0.37286 -0.36589 -0.35177 -0.34525 -0.34236 -0.33652 -0.32410 -0.32192 -0.31536 -0.30573 -0.28089 -0.24078 -0.22886 -0.22551 -0.20667 -0.19896 -0.06746 -0.03150 -0.02475 0.05863 0.06156 0.06186 0.07565 0.09079 0.10761 0.10886 0.10994 0.11637 0.12207 0.12942 0.13210 0.14671 0.15291 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13252 0.85917 0.97255 0.86129 1.28077 1.05268 1.04234 0.42136 0.24439 0.38841 1.13251 0.85920 0.97094 0.85996 1.16020 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-17.8104 -30.1420 -2.9280 -30.1782 3.5352 6.8592 2.7679 5.1731 8.0825 -0.1314 -2837.0282 -1323.4482 -247.7949 -47.8873 58.9834 16.6182 -10.1781 15.8593 -14.3953 -701.6175 -486.8964 -247.4949 -0.3090 15.2261 7.8959 0 -686.6515928 4.919E-9 1.08E-4 6.1994694,-6.6589513,0.4594819,3.799849,0.2899393,0.2669345 C01 [X(C11H14N2O2)] -1.8005018 -1.0002353 0.4126626 @ 0.000121703 0.000250932 0.000029966 0.000173392 -0.000244773 -0.000043658 -0.000301460 0.000006941 0.000058886 0.000090269 -0.000485243 0.000010701 0.000344519 -0.000024552 -0.000071959 -0.000050160 -0.000047361 0.000012204 -0.000073130 0.000050710 -0.000005235 -0.000017810 0.000112977 0.000018642 -0.000032583 -0.000107143 0.000048920 -0.000261566 0.000215062 -0.000092190 -0.000007955 0.000224212 0.000050566 0.000119350 0.000087338 -0.000033719 -0.000132299 0.000093018 -0.000140800 -0.000088405 -0.000011032 -0.000107142 0.000101418 0.000000483 0.000160285 0.000001563 -0.000016427 -0.000022137 -0.000003578 -0.000019071 -0.000000555 0.000016790 -0.000012996 0.000013845 -0.000004673 -0.000010573 -0.000008630 -0.000003646 -0.000008907 -0.000004670 0.000002701 -0.000019622 -0.000014364 -0.000002677 0.000013694 0.000003702 -0.000024358 -0.000023725 0.000004713 -0.000027560 -0.000018455 0.000000080 -0.000000754 -0.000026013 0.000051566 -0.000001954 0.000021952 0.000045223 0.000035848 0.000042036 0.000058705 0.000011258 0.000041728 0.000067317 0.000015756 -0.000085192 -0.000090262 192.1298999999999 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000206380 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3011.inp" -scrdir="/scratch/" chk=000206380-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 000206380 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000462 0.000108 0.006364 0.001932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.445992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.5054914825 178 416 178 55 55 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706358 0.000000 4.146132 2.349343 0.000000 2.354541 2.351916 2.398534 0.000000 3.648374 3.605170 1.390385 2.744916 0.000000 4.829589 4.919355 2.571628 4.254248 1.513752 0.000000 4.565003 6.025574 3.777569 4.786061 2.423463 1.569059 0.000000 3.101773 5.626328 3.726918 3.874899 2.398805 2.532630 1.571222 0.000000 2.423391 4.130102 2.428925 2.422374 1.376622 2.406803 2.427535 1.510818 0.000000 1.269426 3.696590 2.878338 1.443617 2.460820 3.780580 3.847760 2.644756 1.449106 0.000000 3.674326 1.264697 1.425640 1.410821 2.448241 3.870480 4.837499 4.363706 2.865472 2.545174 0.000000 5.623084 2.785157 1.477204 3.749892 2.501927 3.020539 4.522555 4.886792 3.780504 4.355535 2.485230 0.000000 2.773064 2.787545 3.762481 1.495732 4.240325 5.749140 6.209035 5.141792 3.793774 2.506344 2.476231 4.961254 0.000000 3.313151 3.521098 4.541761 2.494155 4.985591 6.439353 6.840514 5.748339 4.504066 3.256491 3.334583 5.672049 1.517544 0.000000 4.664636 3.768584 5.248528 3.540818 5.923528 7.356522 7.922128 6.951329 5.651916 4.509067 3.991257 6.134936 2.534583 1.355060 0.000000 5.532721 5.179668 2.915112 4.799493 2.176482 1.107369 2.235204 3.297527 3.161540 4.460764 4.256055 3.017919 6.277379 7.136745 8.025684 0.000000 5.525741 5.179344 2.912493 4.796645 2.176734 1.107319 2.234753 3.301422 3.164135 4.457196 4.253588 3.014077 6.263263 6.761820 7.547145 1.774077 0.000000 5.178403 6.717473 4.474691 5.503927 3.180541 2.209637 1.103034 2.216661 3.185960 4.545068 5.551224 5.113849 6.898468 7.336544 8.371000 2.961959 2.368891 0.000000 5.194959 6.724656 4.481900 5.514897 3.185851 2.210274 1.103041 2.217244 3.191041 4.557324 5.560291 5.119412 6.920360 7.692345 8.813470 2.370460 2.958351 1.774002 0.000000 3.140567 6.170521 4.411390 4.284658 3.156222 3.301596 2.236562 1.105603 2.171815 2.976385 4.921555 5.598788 5.408724 5.747222 6.944879 4.206370 3.820418 2.379290 2.964862 0.000000 3.162837 6.169681 4.410787 4.290711 3.154606 3.297776 2.236381 1.105636 2.172335 2.988014 4.923309 5.596351 5.428964 6.186634 7.463351 3.810332 4.206302 2.967554 2.379855 1.767793 0.000000 6.029779 2.241450 2.089744 3.883995 3.378226 4.095603 5.561750 5.772726 4.518664 4.800083 2.480279 1.100048 4.834820 5.506743 5.758133 4.083760 4.076018 6.161594 6.170753 6.448404 6.449085 0.000000 6.111424 3.530802 2.133694 4.388194 2.830776 3.004139 4.514292 5.068700 4.133277 4.858814 3.212582 1.104030 5.634698 6.523414 7.061485 2.597120 3.151923 5.199080 4.884817 5.922116 5.642126 1.797823 0.000000 6.103983 3.544726 2.133118 4.390079 2.824442 2.989926 4.499644 5.060923 4.129524 4.854797 3.218011 1.103928 5.626613 6.112599 6.514766 3.139256 2.579112 4.864681 5.185377 5.639940 5.911093 1.798160 1.801801 0.000000 2.400122 3.737356 4.444431 2.092512 4.682231 6.143474 6.380548 5.145756 3.975984 2.574708 3.295580 5.736838 1.104200 2.161396 3.279133 6.644979 6.791749 7.119081 6.988699 5.397897 5.218548 5.707403 6.287263 6.450560 0.000000 3.782448 2.353490 3.931820 2.105842 4.693037 6.195648 6.852958 5.930330 4.503581 3.368711 2.529063 4.897404 1.100682 2.169491 2.666124 6.581467 6.690635 7.601204 7.514132 6.317692 6.204942 4.553672 5.525302 5.667660 1.810354 0.000000 2.916158 4.346904 4.903936 2.869195 5.066349 6.429577 6.603521 5.402687 4.367259 3.141731 3.904371 6.142115 2.223694 1.098554 2.136617 7.240225 6.740776 6.993964 7.485314 5.208100 5.843504 6.142309 6.994531 6.473247 2.533644 3.122691 0.000000 5.322183 4.709251 6.061858 4.452772 6.668239 8.036883 8.541872 7.568379 6.363881 5.267421 4.905325 6.909516 3.535808 2.142555 1.096027 8.784661 8.130260 8.877501 9.488858 7.422665 8.134938 6.549465 7.893851 7.157160 4.192117 3.759060 2.489790 0.000000 5.315873 3.416451 5.300848 3.810903 6.185632 7.630547 8.363375 7.496003 6.096045 5.007652 3.972896 6.003119 2.790022 2.142437 1.096531 8.180775 7.822290 8.885709 9.211341 7.624511 7.992576 5.449628 6.890169 6.467164 3.610904 2.463691 3.118955 1.869492 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,14,7,8,6,13,9,5,10,11,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s13;s14;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9660060 0.4652710 0.3374922 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= 7021 NPrTT= 35868 LenC2= 6534 LenP2D= 22029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.07D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.261830379433 -685.786157332271 0.475673047162 -686.386295287215 -0.600137954944 -686.645848496304 -0.259553209088 -686.648901406343 -0.003052910039 -686.651301317196 -0.002399910853 -686.651597181377 -0.000295864181 -686.651683878500 -0.000086697123 -686.651689516591 -0.000005638092 -686.651601590173 0.000087926418 -686.651600808474 0.000000781699 -686.651602200460 -0.000001391986 -686.651602233393 -0.000000032933 -686.651602275009 -0.000000041616 -686.651602281914 -0.000000006905 -686.651602282125 -0.000000000212 -686.651602282185 -0.000000000059 -686.651602282207 -0.000000000023 -686.651602282 18 6.833472912483e+02 -3.609784425016e+03 1.235280040003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 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= 7.52D-15 1.11D-09 XBig12= 3.80D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 2.10D+02 1.89D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 7.65D-01 9.46D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 3.02D-04 1.51D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 3.89D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.97D-12 3.24D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 8.18D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.696 -5.004 151.510 -0.772 2.638 87.224 267.248 -10.543 344.281 1.869 14.175 144.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.600S 2017-11-14T21:25:35.000+01:00 -18.74570 -18.73664 -14.07189 -14.05426 -10.04050 -10.00595 -9.97167 -9.94475 -9.93167 -9.92944 -9.91698 -9.91418 -9.90864 -9.90271 -9.89142 -0.98298 -0.94554 -0.89874 -0.85539 -0.78370 -0.71884 -0.68779 -0.67183 -0.65879 -0.62606 -0.58535 -0.56714 -0.53707 -0.51745 -0.50190 -0.46511 -0.45415 -0.42875 -0.42758 -0.41214 -0.39509 -0.38939 -0.38327 -0.38079 -0.37286 -0.36589 -0.35177 -0.34525 -0.34236 -0.33652 -0.32410 -0.32192 -0.31536 -0.30573 -0.28089 -0.24078 -0.22886 -0.22552 -0.20668 -0.19896 -0.06746 -0.03150 -0.02476 0.05862 0.06156 0.06186 0.07565 0.09079 0.10761 0.10886 0.10994 0.11636 0.12206 0.12942 0.13210 0.14670 0.15291 0.15721 0.15933 0.16686 0.17517 0.18808 0.18982 0.20216 0.21927 0.22101 0.22812 0.23234 0.24174 0.24852 0.25502 0.26102 0.26918 0.27176 0.27525 0.27906 0.29385 0.30997 0.31253 0.31903 0.32937 0.33478 0.33830 0.34932 0.35903 0.36358 0.36743 0.37309 0.38550 0.39822 0.40516 0.42205 0.43121 0.44001 0.45555 0.46317 0.47339 0.48570 0.49343 0.50539 0.53402 0.53909 0.55144 0.56408 0.57502 0.59307 0.60973 0.62937 0.67150 0.69225 0.71743 0.74296 0.77081 0.79519 0.81252 0.82425 0.85199 0.87246 0.87666 0.89332 0.92087 0.94339 0.94995 0.95485 0.98030 0.99079 1.00288 1.01821 1.05936 1.06078 1.08080 1.09490 1.11803 1.13054 1.15040 1.15524 1.18448 1.18932 1.19293 1.23025 1.27062 1.31862 1.35616 1.42556 1.48850 1.52686 1.68466 1.73692 22.31751 22.41076 22.41757 22.53922 22.56040 22.59181 22.59419 22.61976 22.67549 22.69258 22.75312 31.48395 31.50759 41.55132 41.57590 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.255465 -0.278416 -0.188461 -0.212147 0.200489 -0.487547 -0.445003 -0.508276 0.069412 0.142906 0.226982 -0.615286 -0.425197 -0.025509 -0.558756 0.240323 0.240231 0.232029 0.231882 0.242677 0.242478 0.286437 0.232454 0.232817 0.251086 0.238557 0.250056 0.213110 0.226137 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 O O N N C C C C C C C C C C C -0.255465 -0.278416 -0.188461 -0.212147 0.200489 -0.006993 0.018909 -0.023121 0.069412 0.142906 0.226982 0.136423 0.064446 0.224547 -0.119509 0.00000 1.81886223e+00 9.66846083e-01 4.11419063e-01 1.69696001e+02 -5.00399469e+00 1.51510353e+02 -7.72279843e-01 2.63840232e+00 8.72239848e+01 -101.2212 -9.6816 -4.4864 -0.0006 -0.0002 0.0004 3.7145 42.0758 51.1776 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 -101.2051 41.8766 51.1544 83.3471 95.4880 116.7928 145.6094 151.7842 201.0664 252.6942 296.4529 306.8913 328.7795 369.8863 396.2781 405.7567 446.3969 479.8776 513.2015 540.8324 607.7088 684.0753 705.6386 726.8631 731.0650 749.7613 757.3410 872.6069 883.8998 905.6727 918.8049 940.9581 956.0829 969.9610 1012.0559 1026.4635 1041.3264 1044.4433 1078.5124 1123.9356 1126.8320 1146.5948 1180.5337 1194.0216 1213.7220 1231.2270 1239.9517 1262.7920 1279.0412 1292.1776 1307.4074 1320.4914 1342.9627 1357.0977 1415.6666 1428.1385 1443.1619 1448.7497 1459.6101 1472.3443 1482.7072 1489.3239 1493.4580 1578.1637 1627.9332 1656.2179 1661.9035 2980.3296 2994.4867 2997.9030 3024.4921 3030.1070 3031.6759 3040.4056 3081.6506 3089.0307 3091.9633 3106.5708 3123.8858 3126.3241 3201.7840 1.5939 3.7150 4.2660 3.0971 2.9903 1.4441 1.7584 5.4328 3.0709 3.7345 3.1763 4.3525 4.3089 4.7798 2.6467 5.4897 3.8671 3.4490 5.0069 3.5095 3.7903 2.6565 7.1054 5.4352 5.3427 3.7058 1.3382 4.2427 1.8321 1.4517 2.5988 2.5360 1.3962 2.9773 1.1553 3.3825 1.7326 4.1389 2.7037 1.2933 2.5563 1.1749 2.6231 1.2026 1.7757 4.8220 1.0734 1.7707 1.2542 1.8203 1.5636 1.5289 2.1028 1.8428 1.4491 1.1825 1.1358 1.4927 1.4182 1.0821 1.2840 1.1271 1.0456 9.5079 9.7973 8.6276 4.7065 1.0588 1.0350 1.0599 1.1021 1.0620 1.0610 1.1030 1.1030 1.1049 1.0601 1.0985 1.0982 1.0990 1.1148 0.0096 0.0038 0.0066 0.0127 0.0161 0.0116 0.0220 0.0737 0.0731 0.1405 0.1645 0.2415 0.2744 0.3853 0.2449 0.5325 0.4540 0.4680 0.7770 0.6048 0.8247 0.7324 2.0845 1.6919 1.6824 1.2274 0.4522 1.9034 0.8433 0.7016 1.2926 1.3229 0.7519 1.6504 0.6972 2.0998 1.1070 2.6601 1.8529 0.9626 1.9124 0.9101 2.1539 1.0101 1.5412 4.3068 0.9723 1.6637 1.2089 1.7908 1.5747 1.5707 2.2345 1.9996 1.7111 1.4210 1.3938 1.8460 1.7801 1.3821 1.6632 1.4729 1.3740 13.9521 15.2979 13.9437 7.6588 5.5412 5.4682 5.6124 5.9400 5.7450 5.7457 6.0076 6.1713 6.2117 5.9715 6.2464 6.3145 6.3289 6.7333 0.5678 0.8475 2.8748 0.1772 3.4188 0.0645 0.8253 1.9146 4.6145 3.2478 3.9979 0.0484 4.4989 10.6231 7.3981 9.9532 7.9460 9.7710 3.5825 2.3886 7.9207 20.0501 0.6780 2.5973 6.8074 25.5672 1.4150 7.3092 16.6495 0.4745 7.7371 9.4563 74.8120 3.1818 23.9556 3.9440 0.0326 5.1965 17.0557 0.2604 43.9569 0.0751 9.2369 0.2007 4.1802 37.5057 0.3074 0.1504 1.8330 58.6380 24.3221 9.8583 9.2483 30.0013 9.8963 21.8885 42.0758 54.3059 86.4416 7.6571 101.7353 45.7045 21.4084 285.7542 203.4451 343.3867 16.7919 19.0954 60.4964 22.3399 8.5202 59.8937 12.0993 6.5585 20.0079 41.8192 6.8977 2.3176 5.5879 0.3787 22.4634 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 -0.12 -0.03 -0.01 0.17 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