Gaussian 09 GINC-KIMIK2075 CBGUSER 000261716 EM64L-G09RevD.01 8-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 240.17599999999987 0 1 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22949.inp" -scrdir="/scratch/" chk=000261716.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 000261716 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 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 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 14 16 17 17 18 18 19 15 6 8 11 8 16 27 11 12 15 16 7 9 20 10 21 22 12 23 24 25 13 14 26 15 17 28 18 29 30 19 31 19 32 33 1.2012 1.4869 1.3981 1.4371 1.3974 1.4327 1.0168 1.3376 1.395 1.4606 1.295 1.5467 1.5281 1.126 1.5029 1.1109 1.1108 1.4213 1.098 1.0973 1.1 1.4042 1.4028 1.0783 1.4706 1.3972 1.0882 1.3977 1.0904 1.1023 1.3986 1.0897 1.3984 1.0908 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 6 6 8 8 8 16 11 15 2 2 2 7 7 9 6 6 6 10 10 21 2 2 3 6 6 6 23 23 24 7 7 13 2 2 4 4 4 8 10 10 17 10 10 18 1 1 5 3 3 5 13 13 19 14 14 19 17 17 18 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 16 27 27 12 16 7 9 20 9 20 20 10 21 22 21 22 22 3 12 12 23 24 25 24 25 25 13 14 14 4 26 26 8 15 15 17 28 28 18 29 29 5 12 12 5 30 30 19 31 31 19 32 32 18 33 33 126.7317 128.0364 105.1835 114.939 121.1151 122.5549 106.5859 124.6514 110.1369 110.1304 107.2163 111.209 109.297 108.7515 111.7276 109.4219 110.0681 109.8909 110.9158 104.5702 130.4585 107.0255 122.498 110.9414 112.8323 111.798 106.9518 106.7853 107.2006 120.022 120.3454 119.6264 111.6789 121.9331 126.3845 109.5091 129.2137 121.2767 120.0562 120.1871 119.7467 120.0589 120.2066 119.734 119.1857 128.6776 112.1363 124.4623 113.9976 121.5243 120.2136 119.8595 119.9247 120.2251 119.7537 120.0212 119.8187 120.1185 120.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 11 11 11 6 6 11 11 6 6 8 8 16 16 27 27 8 8 27 27 12 12 11 11 16 16 15 15 2 2 2 9 9 9 20 20 20 2 2 2 7 7 7 20 20 20 6 6 21 21 22 22 2 2 3 3 7 7 14 14 7 7 13 13 4 4 8 8 10 10 28 28 10 10 29 29 13 13 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 16 16 16 16 11 11 12 12 15 15 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 20 7 9 20 3 12 3 12 4 26 4 26 2 12 2 12 5 30 5 30 2 26 8 15 1 12 3 30 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 4 15 4 15 17 28 17 28 18 29 18 29 1 5 1 5 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 84.4029 -152.5861 -34.4205 -92.6865 30.3246 148.4902 2.6456 -178.8988 -179.7295 -1.2739 178.8389 -1.8059 1.2557 -179.3891 179.874 1.625 -13.259 168.492 -2.3027 179.1315 -168.9594 12.4748 -0.6841 179.9957 -0.1544 -179.8843 178.986 -0.8206 1.9928 -179.5444 -73.2328 164.839 50.4587 164.3901 42.4619 -71.9184 44.3095 -77.6187 168.001 169.5522 -70.4577 50.4695 -68.067 51.9232 172.8504 52.3362 172.3264 -66.7464 -75.1169 103.9771 46.541 -134.365 161.6712 -19.2348 0.9342 -179.3106 179.541 -0.7038 178.9377 -2.2161 -0.1629 178.6833 -178.9359 0.8144 0.1617 179.912 0.1001 179.8839 -179.6021 0.1817 -0.0837 179.3728 -178.935 0.5215 0.086 -179.8775 -179.6655 0.371 0.3313 179.7213 -179.1248 0.2652 -0.3325 -179.7229 179.6309 0.2405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9352 LenP2D= 31140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.75D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00405 0.00765 0.00977 0.01178 0.01206 0.01507 0.01567 0.01589 0.01642 0.01801 0.01958 0.02018 0.02076 0.02091 0.02103 0.02110 0.02113 0.02117 0.02123 0.02195 0.02556 0.03942 0.04238 0.04805 0.05295 0.05416 0.05455 0.05732 0.05785 0.06390 0.09302 0.13166 0.14580 0.15078 0.15920 0.15966 0.15997 0.15999 0.16000 0.16001 0.16004 0.16008 0.16086 0.17566 0.18957 0.20979 0.21990 0.22031 0.22482 0.23521 0.24021 0.24518 0.24755 0.24898 0.25125 0.25262 0.28099 0.29961 0.30997 0.32417 0.32463 0.32542 0.33235 0.33433 0.33568 0.33753 0.33916 0.34072 0.34543 0.34732 0.34819 0.34866 0.34919 0.35019 0.36098 0.36310 0.36565 0.38431 0.40449 0.41617 0.41715 0.43701 0.44852 0.44984 0.45351 0.45706 0.45862 0.46316 0.47191 0.55192 0.61622 0.88885 RFO step: Lambda=-5.70096626D-08. 1 2 0.00048077 0.00000013 0.00000008 0.00000004 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 R32 R33 R34 R35 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 A55 A56 A57 A58 A59 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.37544 2.81235 2.63002 2.67932 2.61653 2.65697 1.93724 2.53004 2.66161 2.76322 2.48152 2.95365 2.91349 2.09592 2.87288 2.09227 2.08940 2.66666 2.08562 2.08737 2.08476 2.68778 2.67872 2.05264 2.78161 2.67327 2.07493 2.67171 2.07182 2.07363 2.67544 2.07069 2.67226 2.06951 2.06968 2.22361 2.22858 1.83081 2.01757 2.14048 2.10409 1.83742 2.12603 1.94800 1.93632 1.85641 1.94520 1.88847 1.88550 1.97357 1.86525 1.88786 1.92447 1.93564 1.87293 2.26734 1.87854 2.13696 1.90935 1.95065 1.94119 1.87544 1.89025 1.89484 2.09609 2.11587 2.07031 1.97051 2.13097 2.18161 1.90728 2.26697 2.10887 2.10790 2.08777 2.08716 2.10776 2.08576 2.08964 2.10177 2.20158 1.97983 2.19676 1.99558 2.09085 2.09452 2.09354 2.09502 2.09804 2.09055 2.09458 2.08778 2.09771 2.09766 1.50225 -2.60019 -0.55387 -1.66322 0.51753 2.56384 -0.01056 3.10286 -3.13260 -0.01918 -3.10724 0.02111 0.01473 -3.14011 3.10740 -0.00238 -0.25239 2.92102 -0.01518 3.12563 -2.94348 0.19732 -0.00382 -3.13171 -0.00868 3.12041 3.11269 -0.02625 0.03075 -3.11002 -1.14081 3.02166 1.00994 2.96658 0.84587 -1.16585 0.89594 -1.22478 3.04670 2.98179 -1.22653 0.89443 -1.11907 0.95580 3.07675 0.95335 3.02822 -1.13402 -1.31404 1.78083 0.77295 -2.41536 2.84503 -0.34328 0.01794 -3.11247 3.13393 0.00351 3.08759 -0.08242 -0.00850 3.10468 -3.08817 0.04517 0.00738 3.14072 0.02650 -3.11793 -3.12884 0.00992 0.00107 3.12759 -3.11212 0.01441 0.00117 3.13592 -3.13215 0.00260 0.00760 3.14058 -3.11892 0.01406 -0.00872 3.14148 3.13973 0.00675 0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00005 -0.00007 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 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 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 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0.00034 0.00039 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00005 -0.00006 -0.00010 0.00011 0.00000 -0.00001 0.00005 0.00014 -0.00016 0.00004 0.00008 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00005 0.00004 -0.00003 0.00014 -0.00017 0.00000 0.00003 0.00003 -0.00009 -0.00002 0.00010 -0.00006 0.00003 -0.00015 -0.00005 0.00003 0.00002 -0.00003 0.00020 -0.00004 -0.00004 0.00009 0.00000 -0.00009 -0.00005 0.00001 0.00011 0.00003 0.00008 -0.00005 -0.00004 0.00001 -0.00012 0.00011 0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00010 0.00010 0.00000 -0.00002 -0.00010 0.00011 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00043 0.00052 0.00050 0.00031 0.00040 0.00038 -0.00028 0.00035 -0.00018 0.00045 -0.00009 -0.00021 -0.00019 -0.00030 0.00038 -0.00033 0.00001 -0.00070 0.00039 -0.00058 0.00071 -0.00026 -0.00016 -0.00003 0.00044 0.00004 0.00000 0.00042 -0.00046 0.00056 0.00023 0.00034 0.00011 0.00025 0.00035 0.00013 0.00019 0.00029 0.00007 -0.00004 -0.00008 -0.00014 0.00001 -0.00003 -0.00009 0.00002 -0.00002 -0.00008 -0.00061 -0.00076 -0.00076 -0.00091 -0.00052 -0.00067 -0.00057 -0.00021 0.00000 0.00036 -0.00017 -0.00026 -0.00002 -0.00011 0.00015 0.00024 0.00000 0.00009 0.00051 0.00007 0.00007 -0.00038 0.00001 0.00000 0.00010 0.00008 0.00003 -0.00001 -0.00006 -0.00010 0.00001 -0.00005 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00006 0.00005 -0.00003 0.00006 -0.00006 -0.00010 0.00011 0.00000 -0.00001 0.00007 0.00017 -0.00014 0.00007 0.00010 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00009 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00016 -0.00020 -0.00002 0.00000 0.00001 -0.00008 -0.00003 0.00012 -0.00003 0.00001 -0.00015 -0.00002 0.00001 0.00001 -0.00003 0.00019 -0.00002 -0.00004 0.00007 -0.00002 -0.00008 -0.00005 0.00000 0.00011 0.00004 0.00007 -0.00002 -0.00005 0.00002 -0.00011 0.00009 0.00001 0.00004 -0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00007 0.00003 -0.00012 0.00010 0.00002 -0.00001 -0.00010 0.00011 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00028 0.00038 0.00033 0.00027 0.00037 0.00032 -0.00015 0.00048 -0.00014 0.00048 -0.00020 -0.00030 -0.00021 -0.00031 0.00038 -0.00033 0.00003 -0.00067 0.00041 -0.00062 0.00070 -0.00033 -0.00016 -0.00005 0.00046 0.00003 0.00007 0.00043 -0.00049 0.00059 0.00011 0.00020 -0.00002 0.00013 0.00021 0.00000 0.00006 0.00015 -0.00007 -0.00011 -0.00017 -0.00021 -0.00008 -0.00013 -0.00017 -0.00003 -0.00009 -0.00013 -0.00029 -0.00040 -0.00040 -0.00051 -0.00017 -0.00029 -0.00060 -0.00022 -0.00003 0.00035 -0.00015 -0.00024 -0.00004 -0.00013 0.00012 0.00021 0.00001 0.00011 0.00049 0.00011 0.00001 -0.00037 0.00002 0.00001 0.00011 0.00010 0.00003 0.00000 -0.00006 -0.00009 0.00002 -0.00004 0.00004 -0.00003 -0.00005 0.00002 -0.00002 0.00004 2.37549 2.81232 2.63007 2.67926 2.61643 2.65708 1.93724 2.53003 2.66168 2.76338 2.48139 2.95371 2.91359 2.09591 2.87287 2.09224 2.08936 2.66669 2.08560 2.08739 2.08473 2.68773 2.67874 2.05265 2.78152 2.67328 2.07496 2.67167 2.07183 2.07367 2.67540 2.07068 2.67226 2.06950 2.06969 2.22357 2.22859 1.83085 2.01755 2.14064 2.10389 1.83740 2.12602 1.94801 1.93623 1.85637 1.94532 1.88844 1.88551 1.97342 1.86523 1.88787 1.92449 1.93561 1.87312 2.26732 1.87850 2.13704 1.90934 1.95057 1.94114 1.87545 1.89036 1.89488 2.09616 2.11585 2.07026 1.97054 2.13086 2.18170 1.90728 2.26701 2.10882 2.10794 2.08776 2.08714 2.10779 2.08570 2.08967 2.10165 2.20168 1.97985 2.19675 1.99548 2.09096 2.09452 2.09353 2.09504 2.09803 2.09058 2.09456 2.08778 2.09773 2.09764 1.50253 -2.59981 -0.55354 -1.66295 0.51790 2.56416 -0.01071 3.10334 -3.13274 -0.01870 -3.10744 0.02081 0.01452 -3.14042 3.10777 -0.00271 -0.25236 2.92034 -0.01477 3.12501 -2.94278 0.19699 -0.00398 -3.13176 -0.00821 3.12044 3.11277 -0.02581 0.03026 -3.10942 -1.14070 3.02185 1.00993 2.96671 0.84608 -1.16585 0.89600 -1.22463 3.04663 2.98168 -1.22669 0.89422 -1.11915 0.95567 3.07658 0.95332 3.02813 -1.13414 -1.31434 1.78043 0.77255 -2.41587 2.84486 -0.34356 0.01734 -3.11269 3.13389 0.00386 3.08744 -0.08266 -0.00854 3.10455 -3.08805 0.04539 0.00739 3.14083 0.02699 -3.11782 -3.12882 0.00955 0.00109 3.12760 -3.11201 0.01450 0.00120 3.13592 -3.13221 0.00251 0.00762 3.14053 -3.11888 0.01404 -0.00877 3.14150 3.13971 0.00680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.002420 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.686400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 14 16 17 17 18 18 19 15 6 8 11 8 16 27 11 12 15 16 7 9 20 10 21 22 12 23 24 25 13 14 26 15 17 28 18 29 30 19 31 19 32 33 1.257 1.4882 1.3917 1.4178 1.3846 1.406 1.0251 1.3388 1.4085 1.4622 1.3132 1.563 1.5418 1.1091 1.5203 1.1072 1.1057 1.4111 1.1037 1.1046 1.1032 1.4223 1.4175 1.0862 1.472 1.4146 1.098 1.4138 1.0964 1.0973 1.4158 1.0958 1.4141 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 6 6 8 8 8 16 11 15 2 2 2 7 7 9 6 6 6 10 10 21 2 2 3 6 6 6 23 23 24 7 7 13 2 2 4 4 4 8 10 10 17 10 10 18 1 1 5 3 3 5 13 13 19 14 14 19 17 17 18 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 16 27 27 12 16 7 9 20 9 20 20 10 21 22 21 22 22 3 12 12 23 24 25 24 25 25 13 14 14 4 26 26 8 15 15 17 28 28 18 29 29 5 12 12 5 30 30 19 31 31 19 32 32 18 33 33 127.4034 127.6881 104.8979 115.5984 122.6406 120.5554 105.2764 121.8123 111.6124 110.9428 106.3643 111.452 108.2013 108.031 113.077 106.8709 108.1664 110.2643 110.904 107.3112 129.909 107.6324 122.4389 109.3979 111.7642 111.2222 107.455 108.3031 108.5664 120.0972 121.2303 118.6198 112.9021 122.0957 124.9973 109.279 129.8878 120.8295 120.7741 119.6207 119.5854 120.7656 119.5054 119.7274 120.4224 126.1413 113.4362 125.8648 114.3381 119.797 120.0074 119.9509 120.0361 120.2086 119.7796 120.0107 119.6213 120.1901 120.1868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 11 11 11 6 6 11 11 6 6 8 8 16 16 27 27 8 8 27 27 12 12 11 11 16 16 15 15 2 2 2 9 9 9 20 20 20 2 2 2 7 7 7 20 20 20 6 6 21 21 22 22 2 2 3 3 7 7 14 14 7 7 13 13 4 4 8 8 10 10 28 28 10 10 29 29 13 13 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 16 16 16 16 11 11 12 12 15 15 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 20 7 9 20 3 12 3 12 4 26 4 26 2 12 2 12 5 30 5 30 2 26 8 15 1 12 3 30 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 4 15 4 15 17 28 17 28 18 29 18 29 1 5 1 5 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 86.0727 -148.9797 -31.7344 -95.2956 29.6521 146.8974 -0.6049 177.7808 -179.4845 -1.0988 -178.0316 1.2094 0.8438 -179.9153 178.0407 -0.1363 -14.461 167.3619 -0.8696 179.0853 -168.6491 11.3059 -0.2189 -179.434 -0.4971 178.7864 178.3442 -1.5038 1.7619 -178.1908 -65.3637 173.1281 57.8655 169.9727 48.4645 -66.7982 51.3336 -70.1746 174.5628 170.8439 -70.2748 51.2468 -64.1181 54.7633 176.2849 54.6228 173.5042 -64.9743 -75.2892 102.0341 44.2867 -138.39 163.0085 -19.6683 1.0281 -178.3316 179.5609 0.2012 176.9056 -4.7225 -0.487 177.8849 -176.939 2.5881 0.4228 179.9499 1.5184 -178.644 -179.2693 0.5683 0.0612 179.1979 -178.3112 0.8255 0.0672 179.6748 -179.4589 0.1487 0.4353 179.9418 -178.7007 0.8058 -0.4998 179.9937 179.8935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677878 0.000000 4.133338 2.538284 0.000000 3.106538 2.296705 3.629869 0.000000 2.299453 4.142063 2.414449 3.788203 0.000000 6.119301 1.486875 3.197127 3.732976 5.288720 0.000000 6.760604 2.487269 3.767957 4.500024 5.852700 1.546695 0.000000 3.659188 1.398119 1.397374 2.300072 2.762317 2.579166 3.346771 0.000000 7.033176 2.471814 4.575360 4.275621 6.514053 1.528114 2.537224 3.779543 0.000000 6.614435 3.100226 3.248386 4.989954 5.324859 2.524298 1.502912 3.344808 3.855341 0.000000 4.353789 1.437127 3.632163 1.337636 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0.86459 0.84547 0.84131 0.15912 0.13973 0.17906 1.17439 0.81411 0.75537 0.51668 0.80593 0.91842 0.89741 0.22124 -0.01225 0.14753 1.17439 0.81410 0.75656 0.52844 0.79598 0.93171 0.89120 0.16133 0.07024 0.10554 1.17439 0.81414 0.75519 0.53119 0.80251 0.94199 0.87678 0.17944 0.13710 0.03366 0.51017 0.25248 0.50870 0.26650 0.50930 0.25359 0.51128 0.25079 0.51308 0.25928 0.50952 0.24034 0.51551 0.21368 0.48828 0.18028 0.51963 0.23066 0.51702 0.22398 0.51001 0.25638 0.51800 0.24410 0.51666 0.24064 0.51748 0.23841 11.0209 -4.2111 -3.6027 12.3358 -145.2999 -100.7462 -106.5795 11.3011 3.5054 -0.5866 -27.7580 16.7957 10.9623 11.3011 3.5054 -0.5866 119.6818 -31.1032 15.8399 49.6153 -33.5891 -46.1404 14.2552 8.5258 3.6963 -1.3305 -4070.6305 -2082.5515 -559.6502 157.2043 190.0467 120.3497 15.0755 132.1346 26.1001 -1014.5244 -687.3492 -431.0944 -5.2971 35.2186 0.3706 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 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696927 0.000000 4.165159 2.515300 0.000000 3.117371 2.297864 3.619196 0.000000 2.362143 4.155442 2.421714 3.822202 0.000000 6.143732 1.488230 3.186342 3.731804 5.303771 0.000000 6.874669 2.524150 3.796195 4.571950 5.944987 1.563003 0.000000 3.685361 1.391745 1.384609 2.299459 2.779782 2.582251 3.402619 0.000000 7.045060 2.496416 4.565675 4.279104 6.520921 1.541752 2.565655 3.787547 0.000000 6.666226 3.096004 3.281935 4.986497 5.383304 2.572340 1.520260 3.365344 3.921871 0.000000 4.361659 1.417834 3.592996 1.338838 4.571293 2.608660 3.501514 2.227521 2.994948 4.232631 0.000000 2.435021 2.262312 2.450422 1.408461 2.452935 3.714746 4.525824 1.411137 4.656796 4.550268 2.184015 0.000000 7.347260 3.979822 3.462356 5.995491 5.675805 3.283869 2.550056 4.018990 4.598345 1.422310 5.292937 5.336744 0.000000 6.156307 3.518486 3.456835 4.843656 5.039340 3.533870 2.560310 3.486895 4.905373 1.417518 4.380215 4.357382 2.442084 0.000000 1.257028 3.660780 2.909768 2.609496 1.462230 5.046151 5.780448 2.507388 6.069199 5.522741 3.630200 1.471963 6.133829 5.133162 0.000000 3.553574 3.711663 1.406009 4.139619 1.313166 4.569909 5.135629 2.361410 5.905278 4.448096 4.516642 2.750107 4.522717 4.313586 2.426292 0.000000 7.543721 4.974006 3.792580 6.739877 5.647085 4.547107 3.854761 4.661655 5.944747 2.466394 6.258701 5.867403 1.414634 2.825264 6.366848 4.471657 0.000000 6.387870 4.611818 3.787373 5.737338 5.006369 4.730025 3.859847 4.210416 6.184646 2.461406 5.506440 4.991584 2.822215 1.413810 5.408070 4.260007 2.446061 0.000000 7.089850 5.240855 3.943429 6.625742 5.316985 5.147834 4.369568 4.744700 6.628447 2.850417 6.350695 5.711738 2.451303 2.451613 6.025653 4.337253 1.415782 1.414101 0.000000 6.349552 2.091665 2.866617 4.333566 5.158921 1.109113 2.180843 2.712070 2.160027 2.738895 3.392273 4.015062 2.946098 3.863192 5.171756 4.243589 4.143094 4.838558 4.955680 0.000000 7.936404 3.444528 4.663090 5.560348 6.926544 2.161776 1.107180 4.383828 2.675627 2.168639 4.399203 5.558640 2.758936 3.375390 6.823453 6.029003 4.137731 4.570854 4.879738 2.540037 0.000000 6.865144 2.739167 4.391772 4.368301 6.274731 2.177857 1.105661 3.732097 2.843168 2.175585 3.291355 4.587057 3.452330 2.683133 5.893221 5.650179 4.632950 4.089302 4.889050 3.082013 1.782375 0.000000 8.049767 3.439094 5.205755 5.363856 7.334514 2.173785 2.833351 4.642093 1.103661 4.174136 4.085196 5.645632 4.616281 5.346849 7.020567 6.582853 6.009451 6.587053 6.870932 2.448361 2.494013 3.273908 0.000000 7.243793 2.861535 5.212829 4.256654 7.007158 2.204548 2.794966 4.249976 1.104591 4.264581 2.925723 4.909551 5.178491 5.058538 6.375661 6.518187 6.524330 6.428218 7.061655 3.095140 2.935945 2.631255 1.780320 0.000000 6.822926 2.704794 4.686551 4.138857 6.430304 2.196690 3.531762 3.857855 1.103206 4.754645 2.995500 4.561109 5.340705 5.682160 5.916561 5.921677 6.619808 6.897905 7.306803 2.543766 3.724005 3.822027 1.788818 1.792538 0.000000 5.271073 2.196974 4.597833 2.154180 5.652034 2.916299 3.707488 3.265971 2.780809 4.726710 1.086211 3.240080 5.858391 4.959360 4.654483 5.588703 6.948188 6.206937 7.099165 3.848688 4.443443 3.298838 3.853559 2.358465 2.803461 0.000000 5.174160 2.848075 1.025145 4.416377 3.320419 3.025616 3.407506 2.121143 4.475044 2.707595 4.137955 3.380840 2.562288 3.152566 3.921285 2.119736 2.904912 3.437219 3.325860 2.499155 4.126030 4.190563 4.921684 5.204774 4.746125 5.037482 0.000000 7.988068 4.269262 3.948333 6.459300 6.294601 3.272700 2.752675 4.480396 4.352000 2.184571 5.626665 5.870545 1.098008 3.438599 6.747450 5.091078 2.177288 3.919880 3.443292 2.719395 2.596556 3.792224 4.138682 5.060203 5.062266 6.100154 2.998197 0.000000 5.895701 3.447581 3.909208 4.383910 5.207414 3.692252 2.767848 3.567508 4.901543 2.177652 3.966291 4.155174 3.437286 1.096358 5.009206 4.724822 3.921604 2.176720 3.442407 4.286434 3.676130 2.448125 5.479106 4.831559 5.669615 4.440557 3.847947 4.347107 0.000000 4.447539 4.604192 2.110129 5.230818 2.088211 5.246078 5.693991 3.330120 6.624594 4.811875 5.538012 3.846352 4.577836 4.718577 3.424765 1.097319 4.240811 4.393097 4.137893 4.752037 6.488755 6.321511 7.179888 7.317624 6.677797 6.593664 2.389445 5.114000 5.308193 0.000000 8.293560 5.822008 4.441812 7.639311 6.235729 5.307650 4.728134 5.462602 6.634711 3.456598 7.162129 6.696561 2.179377 3.920920 7.107131 4.997738 1.095762 3.440249 2.181326 4.729248 4.856663 5.591283 6.581086 7.310333 7.254841 7.862230 3.497411 2.503854 5.017271 4.557508 0.000000 6.319121 5.255594 4.419081 5.997462 5.153055 5.578692 4.734603 4.753183 7.008931 3.449649 5.953586 5.270258 3.917339 2.176273 5.499548 4.639697 3.439845 1.095136 2.179022 5.778314 5.505386 4.778907 7.496658 7.153994 7.694644 6.661682 4.257888 5.014992 2.501382 4.789923 4.347409 0.000000 7.537822 6.217559 4.659548 7.451798 5.684898 6.201947 5.464689 5.579567 7.696317 3.945644 7.298034 6.443685 3.444793 3.444464 6.546520 4.770875 2.182537 2.180989 1.095229 5.953220 5.956341 5.965386 7.936162 8.146225 8.339295 8.092848 4.101343 4.348338 4.346740 4.373858 2.515054 2.512559 0.000000 0.5230977 0.3454319 0.2433964 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9358 LenP2D= 31141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.653862383863 -833.884812339323 0.769050044540 -834.691267082938 -0.806454743616 -834.985956671579 -0.294689588641 -834.994860831998 -0.008904160419 -835.009405997064 -0.014545165066 -835.010662401776 -0.001256404712 -835.010990718518 -0.000328316742 -835.011134026043 -0.000143307525 -835.011166498687 -0.000032472644 -835.011176267329 -0.000009768642 -835.011394681684 -0.000218414355 -835.011394584172 0.000000097512 -835.011395312116 -0.000000727943 -835.011395470350 -0.000000158235 -835.011395518060 -0.000000047710 -835.011395521959 -0.000000003899 -835.011395522436 -0.000000000477 -835.011395522532 -0.000000000096 -835.011395522502 0.000000000030 -835.011395523 20 8.315223038824e+02 -4.745432814860e+03 1.677719013936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.33595266e+00 -1.65677246e+00 -1.41742746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 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 1 1 -0.071983558 0.012564276 0.038915925 -0.006732128 0.005055770 0.001384034 -0.014311726 -0.001628946 0.008378824 -0.002400237 -0.008149397 0.005773267 -0.005374391 0.011163885 -0.001038838 -0.002784763 -0.001565617 -0.004336876 0.008517450 -0.006981236 0.005819306 -0.003715617 0.002863779 -0.000078321 -0.003735730 -0.007558333 -0.005763283 -0.000601975 -0.008528758 0.007292396 0.006280679 0.014370528 -0.010860753 0.007471561 0.000851212 -0.004771282 0.000911846 -0.002942937 -0.004222222 -0.002181758 -0.000316800 0.005796613 0.066517761 -0.014186027 -0.035128479 0.016887481 -0.015051802 -0.006538948 0.006168462 0.003931290 -0.011022337 -0.003439555 0.008623735 0.009303766 0.002698393 0.011447135 -0.000527486 -0.001915300 -0.003774655 0.009559221 -0.002755319 0.000432486 -0.003934896 -0.003428603 0.000873351 -0.004015867 0.004480880 0.000641700 -0.001194364 0.000695757 -0.000178255 0.005498921 -0.002813864 0.000867659 -0.001822659 -0.000269395 -0.004986499 0.001857047 0.005808488 0.003010142 -0.003592055 0.001902808 -0.004667624 -0.003719203 -0.001687962 -0.001913153 0.002744271 -0.000762888 -0.001982514 0.002146089 0.002337403 0.001340366 -0.003263256 -0.000925125 0.002304598 0.001893699 0.001140927 0.004070640 -0.000532254 0.071983558 0.012604786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.020949344444 -835.021020268309 -0.000070923865 -835.021020194086 0.000000074223 -835.021184843448 -0.000164649362 -835.021184552422 0.000000291026 -835.021185402704 -0.000000850282 -835.021185510279 -0.000000107575 -835.021185610490 -0.000000100211 -835.021185613379 -0.000000002889 -835.021185613832 -0.000000000453 -835.021185613886 -0.000000000055 -835.021185613877 0.000000000009 -835.021185614 12 8.310492390316e+02 -4.733605089990e+03 1.672040948783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85913 0.97901 0.85798 1.02990 1.26441 1.07062 0.24666 0.41791 0.34733 1.15923 0.83094 0.82992 0.70821 1.02204 0.98147 1.07480 0.17992 0.11087 0.27813 1.15911 0.83112 0.82752 0.72331 1.02822 1.00179 1.10134 0.21640 0.12486 0.34357 1.15988 0.83018 0.89587 0.78003 1.04230 0.89469 0.95190 0.21509 -0.00611 0.26282 1.15981 0.83029 0.89292 0.73183 0.94729 1.08561 0.87947 0.02520 0.30040 0.15318 1.17440 0.81410 0.73592 0.56664 0.78637 0.88140 0.90593 0.04626 0.04818 0.14310 1.17426 0.81411 0.72167 0.71095 0.87930 0.88266 0.91593 0.13381 0.10877 0.21268 1.17424 0.81413 0.76303 0.20000 0.91453 0.82057 0.86863 0.04738 -0.05087 0.11553 1.17422 0.81432 0.72346 0.72195 0.93774 0.84978 0.93205 0.23227 0.11789 0.21117 1.17440 0.81396 0.75353 0.40250 0.79700 0.89547 0.88818 0.11876 -0.14769 -0.18710 1.17438 0.81422 0.77661 0.43086 0.80781 0.94400 0.82611 0.14709 0.13188 0.18460 1.17427 0.81401 0.75372 0.43132 0.87823 0.88816 0.85336 0.11069 0.02877 0.20046 1.17438 0.81404 0.74720 0.56547 0.80123 0.92058 0.89554 0.21936 0.11847 0.18271 1.17440 0.81401 0.75285 0.56816 0.79097 0.91536 0.90324 0.22378 0.06526 0.18922 1.17452 0.81402 0.78832 0.28110 0.84486 0.86026 0.78880 0.08580 0.20160 0.13483 1.17446 0.81428 0.78175 0.42466 0.86667 0.84495 0.84860 0.16242 0.15111 0.17515 1.17442 0.81414 0.75489 0.53001 0.78672 0.91069 0.90481 0.22987 0.00008 0.13491 1.17443 0.81413 0.75700 0.54040 0.77649 0.92226 0.90163 0.18477 0.05421 0.09848 1.17443 0.81417 0.75555 0.54343 0.78277 0.93829 0.87992 0.19592 0.13693 0.01541 0.51688 0.24887 0.51009 0.27080 0.51112 0.25980 0.50911 0.25810 0.51001 0.26765 0.50779 0.24302 0.51276 0.21952 0.48303 0.17664 0.51546 0.23814 0.51433 0.23530 0.51229 0.25204 0.51486 0.24917 0.51419 0.24570 0.51439 0.24440 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 30 31 32 33 O N N 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 H H -0.205496 -0.175527 -0.357246 -0.026646 -0.006012 -0.102322 -0.554153 0.332826 -0.714840 0.490988 -0.237576 -0.132983 -0.438990 -0.397245 0.025879 -0.244059 -0.240535 -0.223785 -0.236808 0.234258 0.219113 0.229074 0.232783 0.222339 0.249184 0.267714 0.340325 0.246397 0.250372 0.235674 0.235971 0.240110 0.241216 0.00000 4.52341964e+00 -1.82525283e+00 -1.44243564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4974 -4.6393 -3.6663 12.9288 -147.7008 -100.9853 -105.7010 13.1505 3.4193 -0.2452 -29.5717 17.1437 12.4280 13.1505 3.4193 -0.2452 117.1673 -36.6877 16.6912 52.0822 -40.3874 -42.4584 16.3387 7.6082 6.3489 -2.2260 -4068.5973 -2114.0076 -599.6736 180.9758 153.0916 138.0454 34.4888 97.8537 35.2796 -1012.6047 -687.5847 -438.2617 5.4331 17.1466 9.9907 0 -835.0211856 7.087E-9 2.85E-5 -21.9858606,12.7459259,9.2399347,9.7770606,2.5421843,-0.1822745 C01 [X(C14H14N4O1)] 4.5234196 -1.8252528 -1.4424356 @ -0.000031594 0.000025384 0.000018949 0.000001492 -0.000042964 0.000029813 0.000028046 -0.000089901 0.000040012 -0.000004606 -0.000030619 0.000001940 0.000090851 0.000027112 -0.000035131 -0.000000281 0.000033828 -0.000003519 0.000028321 -0.000020905 0.000038273 -0.000015482 0.000054628 -0.000078370 -0.000023045 -0.000041910 -0.000024479 0.000009104 -0.000015765 -0.000031519 0.000000183 0.000010150 0.000001582 0.000000060 0.000059320 0.000029544 -0.000013518 0.000004122 0.000024602 -0.000002258 0.000036112 -0.000006530 0.000026523 -0.000093606 0.000015450 -0.000122039 0.000041505 -0.000009473 0.000000119 0.000016444 0.000005225 -0.000002590 -0.000017405 0.000005419 0.000002683 -0.000011088 -0.000011027 -0.000002061 0.000004738 0.000001018 -0.000010745 0.000007566 -0.000014019 -0.000001714 0.000008352 -0.000009585 -0.000002493 0.000007077 0.000004985 0.000002181 0.000003237 0.000001778 0.000000862 0.000009972 0.000005536 0.000010224 -0.000006632 -0.000006800 -0.000002827 0.000026951 0.000001112 0.000004533 -0.000003745 -0.000004375 0.000006108 -0.000008473 0.000000171 0.000023632 0.000006762 0.000010039 -0.000003413 -0.000001400 0.000000037 0.000003480 0.000000809 -0.000002850 0.000000264 0.000000345 0.000002191 240.17599999999987 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000261716 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16285.inp" -scrdir="/scratch/" chk=000261716-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 000261716 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 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| 0.000164 0.000048 0.058736 0.015173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.769856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.4937159561 218 512 218 67 67 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 33 33 33 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 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696928 0.000000 4.165159 2.515300 0.000000 3.117371 2.297864 3.619196 0.000000 2.362144 4.155441 2.421714 3.822202 0.000000 6.143732 1.488230 3.186342 3.731803 5.303770 0.000000 6.874669 2.524150 3.796195 4.571949 5.944987 1.563002 0.000000 3.685361 1.391745 1.384609 2.299458 2.779782 2.582251 3.402619 0.000000 7.045060 2.496416 4.565676 4.279104 6.520920 1.541753 2.565655 3.787547 0.000000 6.666226 3.096004 3.281935 4.986497 5.383304 2.572340 1.520260 3.365344 3.921871 0.000000 4.361658 1.417834 3.592996 1.338837 4.571293 2.608660 3.501514 2.227520 2.994949 4.232631 0.000000 2.435021 2.262312 2.450421 1.408461 2.452935 3.714746 4.525824 1.411137 4.656796 4.550268 2.184014 0.000000 7.347261 3.979822 3.462356 5.995491 5.675805 3.283869 2.550056 4.018991 4.598345 1.422309 5.292937 5.336744 0.000000 6.156308 3.518486 3.456834 4.843656 5.039340 3.533870 2.560310 3.486895 4.905374 1.417518 4.380215 4.357382 2.442084 0.000000 1.257028 3.660780 2.909768 2.609496 1.462231 5.046151 5.780448 2.507387 6.069200 5.522741 3.630199 1.471964 6.133829 5.133162 0.000000 3.553574 3.711663 1.406009 4.139618 1.313166 4.569909 5.135629 2.361409 5.905278 4.448096 4.516642 2.750106 4.522718 4.313586 2.426292 0.000000 7.543722 4.974006 3.792580 6.739877 5.647085 4.547107 3.854761 4.661655 5.944748 2.466394 6.258702 5.867403 1.414635 2.825264 6.366849 4.471657 0.000000 6.387870 4.611818 3.787372 5.737338 5.006369 4.730025 3.859848 4.210417 6.184647 2.461407 5.506440 4.991584 2.822216 1.413810 5.408070 4.260008 2.446061 0.000000 7.089851 5.240855 3.943429 6.625742 5.316986 5.147834 4.369569 4.744701 6.628448 2.850417 6.350695 5.711738 2.451304 2.451613 6.025654 4.337253 1.415781 1.414102 0.000000 6.349552 2.091665 2.866617 4.333566 5.158921 1.109113 2.180843 2.712070 2.160027 2.738895 3.392273 4.015061 2.946097 3.863192 5.171756 4.243589 4.143094 4.838558 4.955680 0.000000 7.936404 3.444528 4.663090 5.560347 6.926544 2.161776 1.107180 4.383828 2.675628 2.168639 4.399204 5.558639 2.758935 3.375390 6.823453 6.029003 4.137731 4.570854 4.879738 2.540037 0.000000 6.865144 2.739167 4.391772 4.368300 6.274731 2.177857 1.105660 3.732097 2.843168 2.175585 3.291355 4.587057 3.452330 2.683134 5.893221 5.650179 4.632950 4.089303 4.889050 3.082013 1.782375 0.000000 8.049767 3.439094 5.205755 5.363855 7.334514 2.173785 2.833351 4.642093 1.103660 4.174136 4.085197 5.645632 4.616280 5.346849 7.020567 6.582853 6.009452 6.587053 6.870932 2.448360 2.494014 3.273908 0.000000 7.243793 2.861535 5.212829 4.256653 7.007157 2.204548 2.794966 4.249976 1.104591 4.264581 2.925723 4.909550 5.178491 5.058539 6.375662 6.518187 6.524331 6.428219 7.061655 3.095140 2.935946 2.631255 1.780320 0.000000 6.822927 2.704794 4.686551 4.138857 6.430304 2.196690 3.531762 3.857855 1.103206 4.754645 2.995501 4.561109 5.340705 5.682160 5.916561 5.921677 6.619808 6.897905 7.306803 2.543766 3.724005 3.822027 1.788818 1.792538 0.000000 5.271073 2.196973 4.597833 2.154180 5.652034 2.916298 3.707487 3.265970 2.780809 4.726709 1.086211 3.240079 5.858390 4.959360 4.654483 5.588703 6.948188 6.206937 7.099164 3.848687 4.443442 3.298837 3.853558 2.358465 2.803461 0.000000 5.174161 2.848075 1.025145 4.416378 3.320419 3.025616 3.407506 2.121144 4.475045 2.707596 4.137956 3.380840 2.562288 3.152566 3.921285 2.119735 2.904912 3.437219 3.325860 2.499156 4.126031 4.190564 4.921684 5.204775 4.746125 5.037482 0.000000 7.988069 4.269262 3.948333 6.459300 6.294601 3.272700 2.752676 4.480397 4.352000 2.184571 5.626665 5.870545 1.098008 3.438599 6.747450 5.091078 2.177289 3.919881 3.443293 2.719395 2.596556 3.792224 4.138682 5.060204 5.062266 6.100153 2.998197 0.000000 5.895702 3.447582 3.909208 4.383910 5.207414 3.692252 2.767848 3.567509 4.901544 2.177652 3.966292 4.155174 3.437286 1.096358 5.009207 4.724823 3.921604 2.176720 3.442407 4.286434 3.676130 2.448125 5.479106 4.831559 5.669616 4.440557 3.847947 4.347108 0.000000 4.447540 4.604192 2.110129 5.230818 2.088212 5.246078 5.693991 3.330121 6.624595 4.811876 5.538013 3.846352 4.577836 4.718577 3.424766 1.097320 4.240811 4.393097 4.137893 4.752037 6.488756 6.321511 7.179888 7.317624 6.677798 6.593664 2.389445 5.114000 5.308193 0.000000 8.293560 5.822007 4.441812 7.639310 6.235730 5.307650 4.728135 5.462602 6.634711 3.456598 7.162130 6.696561 2.179377 3.920919 7.107132 4.997739 1.095762 3.440249 2.181326 4.729248 4.856663 5.591283 6.581085 7.310333 7.254841 7.862230 3.497411 2.503855 5.017270 4.557508 0.000000 6.319122 5.255595 4.419081 5.997463 5.153056 5.578692 4.734604 4.753184 7.008932 3.449650 5.953586 5.270258 3.917340 2.176274 5.499548 4.639698 3.439846 1.095136 2.179022 5.778314 5.505386 4.778908 7.496658 7.153995 7.694645 6.661683 4.257889 5.014993 2.501382 4.789923 4.347409 0.000000 7.537822 6.217559 4.659547 7.451797 5.684898 6.201947 5.464688 5.579567 7.696317 3.945644 7.298034 6.443685 3.444793 3.444462 6.546520 4.770875 2.182537 2.180988 1.095229 5.953220 5.956340 5.965386 7.936162 8.146225 8.339295 8.092847 4.101342 4.348339 4.346739 4.373857 2.515054 2.512558 0.000000 C14H14N4O 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 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:9,19,17,18,13,14,7,16,11,6,10,12,8,15,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:33O1NNN2N2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s2s4;s4s8;s10;s10;s1s5s12;s3s5;s13;s14;s17s18;s6;s7;s7;s9;s9;s9;s11;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5230977 0.3454319 0.2433964 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= 10153 NPrTT= 52444 LenC2= 9358 LenP2D= 31141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.667438286544 -833.851973166522 0.815465120022 -834.697316427727 -0.845343261205 -834.995346117517 -0.298029689789 -835.003879966366 -0.008533848849 -835.018575285339 -0.014695318973 -835.020294419684 -0.001719134345 -835.020775423740 -0.000481004055 -835.020996530827 -0.000221107088 -835.021052588066 -0.000056057239 -835.021064706931 -0.000012118865 -835.021182731965 -0.000118025033 -835.021182171499 0.000000560465 -835.021183406219 -0.000001234720 -835.021183546690 -0.000000140471 -835.021183574135 -0.000000027445 -835.021183576931 -0.000000002795 -835.021183577251 -0.000000000321 -835.021183577300 -0.000000000049 -835.021183577313 -0.000000000014 -835.021183577 20 8.310491845356e+02 -4.733604906334e+03 1.672040822265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.81D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.33D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 9.20D-01 7.42D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 7.83D-04 1.98D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.20D-07 3.45D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.18D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.53D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.635 -6.585 201.038 30.309 7.549 129.715 362.618 -36.879 388.729 112.972 17.793 269.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2688.400S Thu Mar 8 10:09:13 2018 -18.71732 -14.08385 -14.07605 -14.00220 -13.99260 -9.99944 -9.99284 -9.98982 -9.98639 -9.96881 -9.94746 -9.93928 -9.93837 -9.93774 -9.93494 -9.93463 -9.93390 -9.93282 -9.92767 -0.97032 -0.92797 -0.91262 -0.84437 -0.81714 -0.80856 -0.75575 -0.71996 -0.70410 -0.70346 -0.65222 -0.61448 -0.60875 -0.60033 -0.57597 -0.56930 -0.55612 -0.50935 -0.49786 -0.49132 -0.47831 -0.45722 -0.44284 -0.43931 -0.43114 -0.41893 -0.41249 -0.40549 -0.40249 -0.40075 -0.37863 -0.37441 -0.36777 -0.36198 -0.35185 -0.34023 -0.33268 -0.33037 -0.32585 -0.32417 -0.26158 -0.25822 -0.25699 -0.24506 -0.22583 -0.21481 -0.19800 -0.18040 -0.07318 -0.06823 -0.06517 -0.03765 -0.02085 0.03158 0.04446 0.05590 0.06077 0.06476 0.08033 0.08269 0.09358 0.09872 0.10439 0.10803 0.11166 0.11789 0.11900 0.12681 0.13639 0.14077 0.14770 0.15373 0.15529 0.17127 0.18153 0.18648 0.19276 0.20384 0.21102 0.21260 0.22250 0.23350 0.24068 0.24443 0.25029 0.25342 0.26394 0.26805 0.27458 0.27876 0.28628 0.29325 0.29615 0.30556 0.31037 0.31694 0.32988 0.33418 0.33890 0.34171 0.34434 0.35130 0.35556 0.36597 0.37270 0.37508 0.38399 0.38745 0.40176 0.41047 0.41895 0.43267 0.43601 0.44916 0.45406 0.45951 0.46380 0.47852 0.48790 0.51049 0.52165 0.53293 0.53667 0.54898 0.55134 0.56546 0.58707 0.59458 0.60716 0.61855 0.62589 0.63451 0.65966 0.66632 0.67172 0.69405 0.70718 0.70972 0.73263 0.75893 0.76736 0.79009 0.79856 0.81183 0.82782 0.83229 0.85774 0.87314 0.89189 0.89763 0.90462 0.90761 0.92544 0.94810 0.96176 0.97352 0.99393 1.03801 1.04008 1.05434 1.07860 1.08522 1.08923 1.10870 1.12565 1.14099 1.15001 1.16756 1.22084 1.22214 1.23663 1.25517 1.30508 1.36350 1.37717 1.42266 1.45975 1.48750 1.52880 1.73568 22.29952 22.35396 22.43069 22.48236 22.48953 22.52789 22.53040 22.56603 22.59896 22.61362 22.64429 22.64946 22.68861 22.74638 31.45594 31.49284 31.50900 31.55577 41.58522 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 30 31 32 33 O N N 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 H H -0.205498 -0.175536 -0.357323 -0.026650 -0.006065 -0.102325 -0.554021 0.332907 -0.714863 0.490917 -0.237652 -0.133034 -0.438930 -0.397293 0.025920 -0.243981 -0.240556 -0.223756 -0.236815 0.234263 0.219072 0.229060 0.232784 0.222337 0.249188 0.267749 0.340340 0.246390 0.250384 0.235666 0.235992 0.240110 0.241221 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 18 19 O N N N N C C C C C C C C C C C C C C -0.205498 -0.175536 -0.016983 -0.026650 -0.006065 0.131938 -0.105890 0.332907 -0.010554 0.490917 0.030097 -0.133034 -0.192540 -0.146910 0.025920 -0.008315 -0.004563 0.016354 0.004406 0.00000 -4.65185989e+00 1.69637711e+00 -1.16488810e+00 1.78635030e+02 -6.58475615e+00 2.01038321e+02 3.03094962e+01 7.54920469e+00 1.29715046e+02 -6.2551 -4.9640 -0.0006 0.0004 0.0009 6.8451 24.8076 47.6957 53.4340 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 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|A|A|A|A|A|A|A|A|A|A|A|A 24.6719 47.6831 53.3728 70.0302 92.7515 119.4868 144.3976 189.0687 231.1743 244.0516 260.4628 286.3272 331.1847 340.8307 367.8175 401.8868 421.3712 487.1340 496.5801 512.3130 554.1473 577.9184 592.4322 600.9593 616.7937 638.9561 651.4668 660.9028 688.9621 708.3283 758.3193 760.2882 788.4306 809.6702 859.8676 864.7935 885.0135 891.4125 903.7179 931.2507 933.9603 981.0991 990.2169 991.8949 1003.8627 1025.7942 1031.3988 1070.1144 1075.7592 1104.9262 1110.7970 1162.1682 1174.5422 1177.0315 1189.9681 1216.3581 1222.4844 1273.7837 1282.8612 1315.5181 1326.9182 1333.9478 1338.3899 1359.6851 1373.2172 1380.1986 1398.1062 1418.6651 1441.0147 1460.1473 1473.8404 1483.1620 1484.6243 1510.4011 1525.1354 1589.4759 1593.7190 1610.2270 1632.3171 2979.3206 2993.2192 2996.7333 3058.0838 3091.5516 3103.2280 3110.0060 3122.1336 3129.9473 3139.3754 3152.0845 3170.0774 3248.9224 3477.5175 5.8008 5.8575 4.1473 5.7799 3.6739 6.5017 4.6502 6.2379 4.5838 1.0715 2.9969 4.9759 5.5578 2.4539 4.1444 2.8305 3.6968 10.2485 3.4194 3.3726 3.7523 6.1133 4.3625 1.2272 6.3079 3.3621 5.0231 11.7462 6.0361 1.9151 1.8078 1.9725 3.6734 3.3057 1.5479 3.3524 2.2466 1.4670 1.5189 1.6108 5.1398 1.4767 4.7791 3.5044 1.3226 2.2126 1.8224 3.4531 1.7162 1.9723 2.5479 2.3559 1.2919 1.3742 1.1175 2.4573 1.7086 2.6424 1.4274 1.5454 3.3570 1.2948 2.7644 1.4501 1.4478 5.5857 1.2149 3.6945 2.0987 1.1190 1.0493 1.5180 1.3852 3.9099 7.3102 5.9651 6.4834 6.0640 12.4682 1.0838 1.0525 1.0452 1.1024 1.0996 1.1008 1.0885 1.0923 1.0877 1.0908 1.0953 1.1012 1.0976 1.0800 0.0021 0.0078 0.0070 0.0167 0.0186 0.0547 0.0571 0.1314 0.1443 0.0376 0.1198 0.2404 0.3592 0.1680 0.3304 0.2694 0.3867 1.4329 0.4968 0.5215 0.6789 1.2030 0.9021 0.2611 1.4139 0.8087 1.2561 3.0229 1.6881 0.5661 0.6125 0.6718 1.3454 1.2768 0.6743 1.4772 1.0367 0.6868 0.7309 0.8231 2.6415 0.8375 2.7609 2.0314 0.7853 1.3718 1.1422 2.3298 1.1702 1.4187 1.8523 1.8748 1.0501 1.1217 0.9323 2.1420 1.5044 2.5261 1.3841 1.5757 3.4825 1.3575 2.9175 1.5795 1.6085 6.2692 1.3992 4.3809 2.5677 1.4057 1.3429 1.9674 1.7989 5.2553 10.0184 8.8792 9.7024 9.2636 19.5733 5.6683 5.5560 5.5300 6.0743 6.1919 6.2455 6.2032 6.2733 6.2780 6.3340 6.4117 6.5200 6.8263 7.6951 5.6359 0.3903 2.1753 0.5422 0.6349 0.8698 1.5226 2.2985 3.5653 0.1319 2.4704 1.9170 0.4506 0.2924 1.7131 0.0670 0.9741 2.5466 8.6664 7.3177 0.6659 6.6588 1.5389 139.3782 0.1089 7.1240 9.6742 2.1609 17.1970 56.1917 21.6231 48.1011 0.8412 4.4278 3.0828 2.6523 3.0854 8.3742 0.2104 9.1922 34.5005 0.6818 0.3776 23.1769 0.3827 3.0102 8.2268 10.8851 3.5101 28.8549 24.6179 12.8830 14.5102 26.0692 0.9329 0.4591 39.6129 0.4593 6.4443 10.7326 46.4062 1.0892 10.9464 15.5888 2.0116 1.4084 22.6123 5.4476 11.2609 10.8267 12.3894 12.7713 10.7064 19.5976 286.3437 4.5913 54.9449 6.3543 411.9498 9.5346 6.2130 38.6700 11.3592 25.4634 21.4345 9.3328 17.5388 4.2698 5.6576 22.9926 12.7950 0.0805 133.4066 8 7 7 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 1 1 -0.16 -0.11 0.15 -0.03 0.01 -0.03 0.01 0.07 -0.15 -0.11 -0.08 0.12 -0.05 0.01 -0.07 -0.01 0.03 -0.05 -0.03 0.04 -0.07 -0.03 0.02 -0.06 0.02 0.03 -0.04 0.04 0.03 -0.01 -0.08 -0.05 0.09 -0.08 -0.04 0.04 -0.04 -0.03 0.06 0.19 0.06 -0.05 -0.10 -0.05 0.05 -0.01 0.06 -0.16 0.04 -0.04 0.11 0.27 0.05 0.00 0.19 -0.01 0.07 0.00 0.04 -0.06 -0.04 -0.01 -0.13 -0.07 0.10 -0.08 0.03 0.05 -0.05 0.02 0.02 -0.03 0.03 0.02 -0.03 -0.09 -0.07 0.13 0.02 0.09 -0.21 -0.16 -0.05 0.09 0.25 0.10 -0.11 0.03 0.10 -0.24 -0.02 -0.08 0.17 0.39 0.07 -0.03 0.26 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