Gaussian 09 GINC-KIMIK2075 CBGUSER 000223387 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21971.inp" -scrdir="/scratch/" chk=000223387.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 000223387 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 3 5 20 11 13 4 14 15 7 16 17 6 18 19 8 21 22 9 23 24 10 11 25 26 27 12 28 29 13 30 31 1.4967 1.4947 1.0258 1.3556 1.3588 1.5368 1.1114 1.1133 1.5342 1.1094 1.1063 1.541 1.1112 1.1134 1.4987 1.1083 1.1129 1.5269 1.1076 1.1082 1.4018 1.4121 1.0959 1.0959 1.0964 1.3972 1.0892 1.0966 1.4042 1.0871 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 11 1 1 1 4 4 14 3 3 3 7 7 16 1 1 1 6 6 18 5 5 5 8 8 21 4 4 4 9 9 23 6 6 10 7 7 7 25 25 26 8 8 12 2 2 8 10 10 13 2 2 12 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 5 20 20 13 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 8 21 22 21 22 22 9 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 8 29 29 13 30 30 12 31 31 111.6329 109.7172 109.6782 118.1263 109.2673 113.1481 107.5848 110.1931 109.8437 106.7143 111.1183 109.4721 110.468 110.0667 109.9778 105.5928 108.6326 113.5525 108.2968 110.0536 109.585 106.6469 110.578 110.4131 109.2334 110.9077 110.7314 104.8263 111.567 110.0371 109.8584 109.691 109.6224 105.9071 121.4693 120.5135 118.016 111.183 111.7057 111.5838 107.4293 107.3662 107.3389 119.518 120.3376 120.1444 122.9669 116.0201 121.013 118.8064 120.7134 120.4802 122.5662 116.0042 121.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 5 5 20 20 20 3 3 3 20 20 20 13 13 11 11 1 1 1 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 28 28 10 10 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 11 11 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 14 15 4 14 15 6 18 19 6 18 19 8 29 12 31 7 16 17 7 16 17 7 16 17 9 23 24 9 23 24 9 23 24 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 12 28 12 28 2 29 2 29 13 30 13 30 2 31 2 31 174.6622 51.4921 -66.1281 52.8627 -70.3074 172.0723 176.7006 -60.4983 57.7491 -61.4773 61.3238 179.5712 -0.0433 179.9471 0.0613 -179.9179 175.9781 54.1958 -61.6714 -59.1133 179.1044 63.2372 58.1776 -63.6046 -179.4719 179.7502 57.7576 -58.4677 -58.8148 179.1926 62.9673 57.1162 -64.8764 178.8983 -175.2303 61.646 -53.1266 59.881 -63.2428 -178.0154 -57.0915 179.7848 65.0122 -95.3463 84.2487 27.49 -152.9149 143.4333 -36.9716 179.6153 -60.3838 59.777 -58.1926 61.8082 -178.0309 57.697 177.6978 -62.1413 179.7377 -0.3002 0.1328 -179.905 -179.6622 0.3478 -0.0534 179.9566 -0.1171 179.8662 179.9207 -0.096 0.0187 179.9968 -179.9647 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5689 LenP2D= 18738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.73D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00217 0.00241 0.00296 0.00395 0.00407 0.00433 0.01484 0.01568 0.01994 0.02061 0.02088 0.02099 0.02169 0.02318 0.02538 0.03442 0.03508 0.04112 0.04130 0.04186 0.04723 0.04806 0.05327 0.05423 0.05493 0.05542 0.05617 0.08307 0.08370 0.08754 0.09022 0.09283 0.11734 0.12225 0.12231 0.12602 0.12665 0.12814 0.15738 0.15996 0.16000 0.16001 0.16005 0.16031 0.16101 0.20644 0.21394 0.21900 0.21942 0.21998 0.22051 0.22774 0.23305 0.24173 0.24942 0.27667 0.28737 0.28892 0.29534 0.31572 0.32249 0.32313 0.32343 0.32430 0.32489 0.32680 0.32797 0.32808 0.32828 0.32869 0.33020 0.34027 0.34078 0.34120 0.34198 0.34412 0.34911 0.35254 0.35927 0.40888 0.43547 0.43753 0.45472 0.45798 0.50848 0.52980 RFO step: Lambda=-1.64295707D-08. 1 2 0.00110876 0.00000078 0.00000042 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.79710 2.78698 1.94786 2.58088 2.58142 2.91210 2.11809 2.09509 2.92037 2.09257 2.10061 2.93168 2.11708 2.09315 2.86681 2.09651 2.08820 2.91754 2.09621 2.09601 2.68121 2.68351 2.08905 2.09101 2.09045 2.66858 2.07286 2.07442 2.67240 2.06898 2.07131 2.00914 1.94068 1.94671 2.04605 1.93937 1.96724 1.88225 1.90531 1.90855 1.85863 1.97178 1.89659 1.90828 1.92127 1.90317 1.85937 1.93027 1.97958 1.88773 1.90322 1.90358 1.85686 1.95820 1.89771 1.88373 1.91903 1.93432 1.86810 1.96793 1.90945 1.90576 1.91149 1.91050 1.85531 2.12749 2.11430 2.04094 1.94530 1.93772 1.93696 1.88117 1.88178 1.87817 2.08883 2.09400 2.10032 2.17167 2.01751 2.09400 2.07180 2.11487 2.09651 2.14706 2.02331 2.11280 -3.13484 1.00329 -1.04331 0.91312 -1.23194 3.00464 3.05997 -1.07876 0.97648 -0.99101 1.15345 -3.07450 -0.00079 3.13660 -0.00415 -3.14134 -3.14031 1.00538 -1.01755 -0.95999 -3.09749 1.16276 1.06707 -1.07042 -3.09336 3.13894 1.00731 -1.01653 -1.02060 3.13096 1.10712 1.01330 -1.11832 3.14103 -3.12038 1.03634 -0.98430 0.97455 -1.15191 3.11063 -1.04648 3.11024 1.08960 -1.37037 1.73775 0.74387 -2.43118 2.80571 -0.36935 3.13681 -1.04896 1.03912 -1.01590 1.08152 -3.11359 1.01176 3.10919 -1.08593 3.10656 -0.04444 -0.00291 3.12928 -3.10546 0.04050 0.00426 -3.13296 -0.00152 3.13708 -3.13368 0.00493 0.00532 -3.14089 -3.13332 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-0.00086 -0.00084 -0.00075 -0.00087 -0.00081 -0.00073 -0.00085 -0.00048 -0.00037 -0.00037 -0.00039 -0.00028 -0.00028 -0.00044 -0.00033 -0.00033 -0.00160 -0.00135 -0.00167 -0.00142 -0.00174 -0.00149 -0.00084 -0.00081 -0.00083 -0.00093 -0.00090 -0.00091 -0.00081 -0.00078 -0.00079 0.00006 0.00027 -0.00017 0.00004 0.00007 -0.00027 0.00030 -0.00003 0.00013 0.00010 -0.00008 -0.00012 -0.00020 0.00025 -0.00017 0.00028 2.79711 2.78697 1.94787 2.58095 2.58149 2.91209 2.11810 2.09509 2.92043 2.09256 2.10060 2.93164 2.11710 2.09315 2.86682 2.09652 2.08822 2.91762 2.09620 2.09599 2.68121 2.68348 2.08904 2.09099 2.09045 2.66855 2.07287 2.07442 2.67237 2.06898 2.07131 2.00915 1.94064 1.94667 2.04598 1.93935 1.96723 1.88226 1.90531 1.90859 1.85860 1.97178 1.89661 1.90829 1.92122 1.90312 1.85944 1.93014 1.97956 1.88776 1.90325 1.90369 1.85684 1.95838 1.89764 1.88375 1.91889 1.93430 1.86811 1.96782 1.90944 1.90578 1.91148 1.91051 1.85540 2.12750 2.11429 2.04095 1.94527 1.93768 1.93690 1.88123 1.88182 1.87821 2.08882 2.09396 2.10037 2.17169 2.01744 2.09405 2.07182 2.11490 2.09646 2.14709 2.02326 2.11283 -3.13478 1.00337 -1.04321 0.91325 -1.23179 3.00482 3.06089 -1.07792 0.97731 -0.99016 1.15422 -3.07374 -0.00115 3.13656 -0.00384 -3.14146 -3.14035 1.00538 -1.01766 -0.96006 -3.09751 1.16264 1.06700 -1.07045 -3.09349 3.13811 1.00657 -1.01739 -1.02144 3.13020 1.10625 1.01249 -1.11905 3.14018 -3.12086 1.03597 -0.98467 0.97417 -1.15220 3.11035 -1.04692 3.10990 1.08927 -1.37198 1.73640 0.74221 -2.43260 2.80396 -0.37084 3.13596 -1.04977 1.03829 -1.01683 1.08062 -3.11450 1.01095 3.10841 -1.08672 3.10662 -0.04417 -0.00308 3.12932 -3.10540 0.04024 0.00456 -3.13299 -0.00139 3.13718 -3.13376 0.00481 0.00512 -3.14064 -3.13349 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.004251 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.132105e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 3 5 20 11 13 4 14 15 7 16 17 6 18 19 8 21 22 9 23 24 10 11 25 26 27 12 28 29 13 30 31 1.4802 1.4748 1.0308 1.3657 1.366 1.541 1.1208 1.1087 1.5454 1.1073 1.1116 1.5514 1.1203 1.1076 1.517 1.1094 1.105 1.5439 1.1093 1.1092 1.4188 1.4201 1.1055 1.1065 1.1062 1.4122 1.0969 1.0977 1.4142 1.0949 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 11 1 1 1 4 4 14 3 3 3 7 7 16 1 1 1 6 6 18 5 5 5 8 8 21 4 4 4 9 9 23 6 6 10 7 7 7 25 25 26 8 8 12 2 2 8 10 10 13 2 2 12 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 5 20 20 13 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 8 21 22 21 22 22 9 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 8 29 29 13 30 30 12 31 31 115.1152 111.1926 111.5383 117.2303 111.1177 112.7147 107.8448 109.166 109.3517 106.4916 112.9747 108.6665 109.3364 110.0804 109.0434 106.5342 110.5962 113.4213 108.1588 109.0464 109.0669 106.3905 112.1968 108.7306 107.9298 109.9522 110.8283 107.034 112.754 109.4033 109.1919 109.5205 109.4634 106.3012 121.8961 121.1404 116.9373 111.4575 111.023 110.9797 107.7831 107.8182 107.6112 119.6811 119.9774 120.3392 124.4273 115.595 119.9773 118.7056 121.1731 120.1211 123.0176 115.9273 121.0546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 5 5 20 20 20 3 3 3 20 20 20 13 13 11 11 1 1 1 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 28 28 10 10 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 11 11 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 14 15 4 14 15 6 18 19 6 18 19 8 29 12 31 7 16 17 7 16 17 7 16 17 9 23 24 9 23 24 9 23 24 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 12 28 12 28 2 29 2 29 13 30 13 30 2 31 2 -179.613 57.4844 -59.7775 52.3176 -70.5849 172.1532 175.3234 -61.8084 55.9482 -56.7804 66.0878 -176.1556 -0.0451 179.7141 -0.2377 -179.9856 -179.9262 57.6042 -58.3016 -55.0033 -177.4728 66.6213 61.1388 -61.3307 -177.2366 179.8477 57.7145 -58.2428 -58.4762 179.3905 63.4333 58.0581 -64.0752 179.9675 -178.7847 59.3778 -56.3963 55.8377 -65.9998 178.2261 -59.959 178.2036 62.4294 -78.5166 99.566 42.6208 -139.2966 160.7551 -21.1622 179.7258 -60.1007 59.5371 -58.207 61.9665 -178.3956 57.9697 178.1432 -62.2189 177.9925 -2.5462 -0.1667 179.2945 -177.93 2.3207 0.244 -179.5053 -0.0873 179.7417 -179.5465 0.2825 0.3049 -179.9597 -179.526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854739 0.000000 1.496672 6.812275 0.000000 2.473847 8.199112 1.536849 0.000000 1.494739 4.497080 2.474621 3.817933 0.000000 2.465922 3.790722 3.817060 4.936961 1.540996 0.000000 3.840952 9.284558 2.532745 1.534222 5.006217 6.287767 0.000000 3.796639 2.432049 4.967740 6.251174 2.498867 1.498717 7.496358 0.000000 5.004247 10.647638 3.893756 2.531285 6.316257 7.466478 1.526878 8.773556 0.000000 4.704952 2.810002 5.811924 7.096430 3.393700 2.530776 8.317694 1.401826 9.598182 0.000000 4.565635 1.355563 5.604863 6.933688 3.288229 2.527714 8.083439 1.412112 9.401011 2.412225 0.000000 5.986476 2.423274 7.006996 8.364445 4.590122 3.804330 9.516617 2.418163 10.852038 1.397249 2.753715 0.000000 6.439709 1.358802 7.411052 8.820471 5.009315 4.262576 9.920761 2.764567 11.297316 2.411417 2.328206 1.404212 0.000000 2.187008 6.974860 1.111391 2.185468 2.716633 4.171920 2.778600 5.145643 4.196993 5.769914 5.875063 6.907158 7.412774 0.000000 2.118099 6.618661 1.113324 2.182434 2.747219 4.114914 2.766436 5.101963 4.189458 6.084607 5.463378 7.162474 7.361594 1.785049 0.000000 2.669021 8.267296 2.174724 1.109416 4.101482 4.998547 2.180060 6.378107 2.775088 7.362373 6.955396 8.641252 9.005417 3.099891 2.536960 0.000000 2.743232 8.575070 2.185170 1.106327 4.103005 5.068307 2.176608 6.436502 2.759034 7.131796 7.302445 8.457621 9.070838 2.551961 3.104714 1.764822 0.000000 2.190076 4.715006 2.789292 4.172946 1.111207 2.187187 5.216649 2.754092 6.572505 3.210447 3.700801 4.351699 4.962388 2.567800 3.194914 4.700171 4.324799 0.000000 2.125731 4.166596 2.687820 4.129993 1.113365 2.182766 5.121098 2.725453 6.513360 3.785661 3.025447 4.760888 4.883342 2.981082 2.487731 4.348912 4.665015 1.784152 0.000000 1.025849 6.351978 2.080478 2.620621 2.078292 2.675620 4.081077 4.083377 5.061373 4.789832 5.073730 6.150608 6.789403 2.551214 2.972833 2.866993 2.453611 2.498790 2.981167 0.000000 2.733551 4.558293 4.145322 5.062266 2.189613 1.108309 6.491753 2.158711 7.550425 2.683533 3.407812 4.057926 4.793113 4.431821 4.689421 5.157413 4.950508 2.553787 3.106740 2.505586 0.000000 2.648240 4.038499 4.045032 4.987021 2.177847 1.112874 6.377353 2.159968 7.457672 3.376346 2.711149 4.527186 4.754707 4.652253 4.215410 4.800762 5.206070 3.102230 2.544653 2.946182 1.760134 0.000000 4.163220 9.408753 2.763084 2.178341 5.135069 6.517064 1.107628 7.622806 2.167463 8.298229 8.277436 9.452443 9.928564 2.545388 3.088584 3.098616 2.548943 5.108215 5.281403 4.348914 6.689297 6.785018 0.000000 4.121777 9.145402 2.766203 2.176449 5.146802 6.472551 1.108158 7.586600 2.166979 8.511077 7.987401 9.632911 9.885709 3.110580 2.534324 2.536744 3.093910 5.445123 5.020628 4.598098 6.850726 6.486004 1.768524 0.000000 5.939563 11.441656 4.703892 3.489994 7.171895 8.404091 2.177508 9.655716 1.095868 10.469462 10.233012 11.683387 12.097543 4.877758 4.864772 3.782026 3.772743 7.365808 7.280375 6.057814 8.536783 8.423034 2.506064 2.502150 0.000000 5.188480 10.979777 4.227057 2.804874 6.533494 7.601386 2.184027 8.950599 1.095873 9.666935 9.718287 10.964399 11.533378 4.424649 4.763929 3.144843 2.578938 6.705921 6.901287 5.027195 7.526305 7.656278 2.536885 3.091908 1.766719 0.000000 5.149749 10.750191 4.224746 2.798492 6.537555 7.557455 2.182894 8.914284 1.096377 9.844559 9.467520 11.114901 11.491452 4.768388 4.421620 2.587622 3.112816 6.960976 6.699470 5.238026 7.663810 7.386811 3.091560 2.536751 1.766409 1.766104 0.000000 4.660559 3.899148 5.759968 6.937574 3.523961 2.755197 8.179234 2.166505 9.392353 1.089156 3.408951 2.160330 3.404061 5.623573 6.219930 7.282782 6.810502 3.154657 4.175244 4.526244 2.492513 3.712059 8.095840 8.509452 10.280211 9.341797 9.696468 0.000000 4.412849 2.084319 5.385941 6.642055 3.348883 2.760540 7.751884 2.189149 9.032793 3.418697 1.096623 3.849675 3.302356 5.822800 5.086305 6.531219 7.134704 4.013211 2.861185 5.059327 3.768639 2.561125 8.063508 7.548269 9.848720 9.442973 9.002389 4.336162 0.000000 6.798384 3.399231 7.782666 9.120698 5.430999 4.691682 10.253568 3.409959 11.578911 2.164611 3.840376 1.087061 2.168428 7.577333 8.012796 9.467046 9.129997 5.039345 5.685147 6.864166 4.773560 5.479421 10.109032 10.430508 12.400547 11.625528 11.900571 2.499423 4.935924 0.000000 7.508202 2.085986 8.430321 9.864102 6.063282 5.356621 10.921493 3.859253 12.321544 3.417123 3.300485 2.185358 1.095377 8.394314 8.332200 10.059716 10.134640 5.971572 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15948 0.83084 0.84330 0.79037 0.89000 1.12099 1.00024 0.08732 0.29633 0.24729 1.15976 0.83035 0.89140 0.72733 0.95040 1.13254 0.84242 -0.00364 0.22162 0.24069 1.17436 0.81424 0.73203 0.62270 0.83197 0.93513 0.85273 0.03988 0.24695 0.11836 1.17429 0.81422 0.72546 0.61098 0.86058 0.91827 0.88361 0.05371 0.17928 0.14972 1.17437 0.81421 0.73380 0.62487 0.79666 0.94105 0.87904 0.02597 0.28314 0.11525 1.17423 0.81414 0.72036 0.70404 0.86552 0.93696 0.88668 0.09101 0.22056 0.14493 1.17428 0.81430 0.72491 0.59721 0.86058 0.91769 0.88359 0.04352 0.18796 0.14013 1.17438 0.81394 0.75899 0.37341 0.89517 0.92225 0.77904 -0.12392 -0.22111 0.13909 1.17423 0.81434 0.72648 0.67358 0.88555 0.92233 0.91133 0.15493 0.23057 0.20880 1.17439 0.81403 0.75719 0.52036 0.90295 0.94009 0.77988 0.07169 0.18771 0.21135 1.17439 0.81406 0.76131 0.54377 0.86187 0.95357 0.77938 0.18631 0.20580 0.21772 1.17438 0.81413 0.75779 0.49152 0.90493 0.93831 0.78276 0.05255 0.06831 0.20303 1.17441 0.81420 0.76721 0.49815 0.91770 0.88222 0.78959 0.15484 0.13342 0.21282 0.51605 0.30335 0.51402 0.27772 0.51085 0.27403 0.51497 0.30545 0.51563 0.28057 0.51359 0.25992 0.51161 0.25440 0.51310 0.28366 0.50649 0.26193 0.51476 0.29282 0.51409 0.28943 0.51539 0.26540 0.51504 0.27339 0.51460 0.27017 0.51883 0.23370 0.51697 0.22971 0.51763 0.24998 0.51685 0.24198 1.8377 -3.2421 -0.0023 3.7267 -83.3919 -79.3335 -82.1642 9.1315 1.2622 0.5039 -1.7621 2.2964 -0.5343 9.1315 1.2622 0.5039 -47.9898 -8.4499 -4.9691 -8.7770 -47.9534 12.4384 -14.2158 -0.2313 -6.1657 9.9750 -6820.5488 -358.8936 -275.9963 192.4886 -62.3875 33.1687 -18.6962 -1.2403 -14.4239 -1244.0467 -1207.2634 -106.1021 -27.9765 6.9013 -9.6811 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 0 160.1311 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.019560 0.000000 1.480159 7.057795 0.000000 2.491824 8.407009 1.541017 0.000000 1.474807 4.678175 2.493789 3.843379 0.000000 2.488284 3.839190 3.847183 4.971723 1.551377 0.000000 3.876725 9.582451 2.573341 1.545396 5.065458 6.352770 0.000000 3.839707 2.464701 5.036330 6.319336 2.546856 1.517048 7.603235 0.000000 5.064263 10.922774 3.950904 2.572452 6.388910 7.541048 1.543898 8.886975 0.000000 4.638935 2.838321 5.724220 7.055738 3.311195 2.566934 8.269482 1.418836 9.591531 0.000000 4.744167 1.365744 5.862350 7.144956 3.488870 2.558536 8.383328 1.420052 9.673377 2.419737 0.000000 5.957999 2.443598 6.965556 8.358618 4.559082 3.853186 9.510357 2.447760 10.881103 1.412151 2.761677 0.000000 6.506126 1.366028 7.513845 8.921563 5.084283 4.309709 10.068881 2.793970 11.451360 2.431549 2.332082 1.414172 0.000000 2.174490 7.307749 1.120845 2.182924 2.795368 4.250986 2.780030 5.270081 4.225283 5.697164 6.215243 6.889700 7.577045 0.000000 2.103753 6.876527 1.108676 2.176274 2.731389 4.123342 2.826649 5.150396 4.257324 5.950793 5.741029 7.074759 7.443430 1.786329 0.000000 2.711745 8.410939 2.166391 1.107338 4.102096 5.021256 2.188502 6.423417 2.815041 7.337636 7.104759 8.639046 9.072520 3.092527 2.502427 0.000000 2.729434 8.742734 2.178247 1.111594 4.122854 5.083938 2.178281 6.487571 2.797209 7.107536 7.463403 8.467616 9.161921 2.554364 3.093290 1.778326 0.000000 2.177991 4.872216 2.836430 4.253110 1.120308 2.190026 5.316017 2.761240 6.701623 3.024009 3.877151 4.227890 4.984316 2.676984 3.181437 4.753687 4.423106 0.000000 2.102416 4.424552 2.705209 4.128161 1.107649 2.180907 5.176117 2.789000 6.567948 3.690181 3.315921 4.723375 4.989480 3.077863 2.471524 4.294938 4.661553 1.783900 0.000000 1.030763 6.471557 2.087207 2.664488 2.086555 2.693999 4.124171 4.118259 5.131913 4.764314 5.191985 6.154507 6.850967 2.560455 2.975570 2.944382 2.462019 2.541711 2.978883 0.000000 2.723920 4.561609 4.141071 5.079357 2.177839 1.109427 6.522717 2.163538 7.600932 2.772631 3.376885 4.142120 4.833726 4.461717 4.669214 5.186317 4.946177 2.547118 3.090171 2.490571 0.000000 2.685990 4.042046 4.061524 4.999206 2.164111 1.105030 6.424810 2.171328 7.507730 3.455535 2.682370 4.607666 4.797371 4.711559 4.218254 4.803285 5.190692 3.089859 2.502057 2.968859 1.780500 0.000000 4.170953 9.750210 2.801628 2.181223 5.202538 6.579831 1.109269 7.737153 2.181423 8.227027 8.614390 9.433472 10.097214 2.543937 3.162648 3.100872 2.533860 5.215861 5.370631 4.354195 6.699787 6.829291 0.000000 4.170764 9.471756 2.802407 2.178405 5.200752 6.546016 1.109163 7.699645 2.180607 8.442699 8.322757 9.604677 10.034072 3.093072 2.600904 2.539588 3.093215 5.513429 5.071935 4.652809 6.891777 6.553674 1.775221 0.000000 6.005367 11.760611 4.770212 3.536126 7.255936 8.491400 2.203269 9.785012 1.105479 10.452663 10.548501 11.705171 12.270859 4.905096 4.952134 3.830139 3.814359 7.497187 7.356508 6.129508 8.593038 8.490299 2.528975 2.526545 0.000000 5.225588 11.220724 4.275201 2.841595 6.598772 7.656383 2.198569 9.046672 1.106514 9.667744 9.949448 11.001986 11.676559 4.458704 4.821299 3.179662 2.612152 6.846278 6.950699 5.072509 7.554830 7.678209 2.547138 3.107684 1.787076 0.000000 5.221925 10.974780 4.272990 2.836395 6.594069 7.623419 2.197796 9.010851 1.106217 9.849609 9.693002 11.146707 11.618362 4.793119 4.468506 2.627796 3.157413 7.074002 6.718211 5.328812 7.722702 7.428708 3.107706 2.547071 1.787235 1.785713 0.000000 4.496521 3.935194 5.531368 6.792396 3.334160 2.789465 7.986639 2.184397 9.269024 1.096912 3.424091 2.182258 3.432436 5.365040 5.937402 7.192617 6.701860 2.806719 3.962510 4.433800 2.635334 3.818878 7.846314 8.284256 10.125441 9.240519 9.614011 0.000000 4.688053 2.089409 5.783286 6.955969 3.643533 2.775282 8.194791 2.186170 9.418461 3.424684 1.097735 3.858803 3.307084 6.312344 5.551194 6.757541 7.362711 4.294650 3.312502 5.224871 3.691240 2.460801 8.558440 8.060535 10.300136 9.761208 9.321516 4.348536 0.000000 6.728117 3.422163 7.669210 9.062228 5.358301 4.751899 10.164324 3.449149 11.542193 2.189405 3.855892 1.094859 2.180042 7.462397 7.839432 9.432844 9.104840 4.850947 5.590214 6.847002 4.892800 5.587317 9.987494 10.304145 12.338922 11.611569 11.883453 2.532972 4.952521 0.000000 7.577076 2.092073 8.539536 9.970367 6.141417 5.404527 11.078760 3.889485 12.483769 3.436007 3.307949 2.191006 1.096091 8.566610 8.422169 10.128600 10.231365 5.995997 5.984632 7.937903 5.916895 5.861958 11.081961 11.005446 13.279247 12.729462 12.659273 4.355916 4.175009 2.529044 0.000000 3.2202435 0.1963887 0.1933055 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5662 LenP2D= 18623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.78D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -538.452517563268 -538.547894182392 -0.095376619123 -538.701356921020 -0.153462738629 -538.702359103859 -0.001002182839 -538.706680717652 -0.004321613793 -538.706908834354 -0.000228116701 -538.706935828747 -0.000026994393 -538.706937541271 -0.000001712525 -538.706788240121 0.000149301150 -538.706788386049 -0.000000145928 -538.706788365678 0.000000020371 -538.706788419771 -0.000000054092 -538.706788421858 -0.000000002087 -538.706788421916 -0.000000000058 -538.706788421940 -0.000000000025 -538.706788421928 0.000000000012 -538.706788422 16 5.361618975048e+02 -2.699613268193e+03 9.003658045369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23018642e-01 -1.27552851e+00 -9.24364076e-04 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 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 1 1 1 1 -0.004402787 0.003001834 0.020305619 -0.005316998 0.010410331 0.003463050 -0.003136548 0.006257659 -0.013825110 -0.002424843 0.005058145 0.003750813 0.008627069 0.007461483 -0.010786504 0.003106140 0.004431841 -0.006861423 0.001158367 -0.000362450 0.001255473 0.003832995 0.003160179 -0.007505030 0.005647657 0.000949767 0.002241520 0.001063529 -0.005222417 -0.000049360 -0.000917114 0.000166166 0.001034402 -0.007541862 -0.004193343 0.003670968 -0.004571982 0.002194902 0.002312532 -0.000175608 -0.003902108 0.002149614 0.000737772 -0.002658944 -0.001814068 -0.001314267 0.000447148 0.002116412 -0.000178860 -0.003593749 0.000626836 -0.000356622 -0.003383635 0.002046995 0.000924969 -0.002772171 -0.002948636 0.001163690 -0.004656784 -0.004109407 0.000321742 -0.002223511 0.002665138 0.001399058 -0.001202414 0.005521630 -0.000636168 -0.001206345 0.000273662 -0.000926854 0.000657638 -0.000608078 0.005577066 0.000779579 0.003838465 0.000037623 -0.006376225 -0.002664016 -0.000360360 0.004660466 -0.004506941 0.002470477 -0.003962835 -0.001976523 0.000544817 0.000084229 -0.000912635 -0.003813576 -0.003818953 0.001276477 -0.000538522 -0.000185482 0.000018124 0.020305619 0.004443738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.710436888487 -538.710538961920 -0.000102073433 -538.710539095451 -0.000000133531 -538.710598610072 -0.000059514621 -538.710598406492 0.000000203580 -538.710598796306 -0.000000389814 -538.710598823612 -0.000000027306 -538.710598839075 -0.000000015463 -538.710598839341 -0.000000000266 -538.710598839422 -0.000000000081 -538.710598839425 -0.000000000003 -538.710598839 11 5.358551103210e+02 -2.687492944138e+03 8.944713626580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 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 -13.996612 -13.979377 -9.933667 -9.932148 -9.925260 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0.563827 0.591375 0.619755 0.633723 0.642714 0.650246 0.691372 0.724315 0.762963 0.778272 0.811356 0.846377 0.854940 0.886298 0.906012 0.923633 0.925367 0.938656 0.978683 0.985738 0.990729 0.995571 1.022431 1.033762 1.045726 1.068732 1.083016 1.097710 1.108889 1.129374 1.148109 1.161103 1.185264 1.192899 1.208004 1.232765 1.249636 1.337745 1.354420 1.401206 1.483882 1.567708 22.342364 22.483708 22.506883 22.569490 22.582964 22.600266 22.634790 22.647602 22.664461 22.668306 22.720746 31.516115 31.519448 22.046729 22.048861 15.955958 15.954704 15.955190 15.959079 15.954983 15.955280 15.959178 15.956430 15.959114 15.957830 15.957763 1.824976 1.736125 1.620678 1.432364 1.561554 1.536800 1.522027 1.552343 1.533205 1.422140 1.428435 1.265557 1.048527 1.223333 1.164724 1.303467 1.026587 1.233812 1.149765 1.093795 1.047464 1.276470 1.339383 1.161981 1.199971 1.231815 1.345449 1.197922 1.119442 1.179327 1.460233 1.040850 1.291538 1.238107 1.867333 1.628957 1.601291 1.470723 1.146971 1.714164 0.989855 1.124333 1.148709 1.045429 1.146904 1.222850 1.132428 1.188316 1.136789 1.102019 1.347364 1.201184 1.270704 1.371709 0.929713 1.194806 1.300626 1.266483 1.184368 1.132674 1.321794 1.360390 1.371151 1.038710 1.590306 1.258239 1.483206 1.318245 1.134218 1.215607 1.452542 1.165503 1.607900 1.660935 1.159679 1.394345 1.588394 1.665308 1.696136 1.690726 2.035205 1.798875 1.445110 1.857357 1.826537 1.581887 2.162525 2.214061 2.435240 1.874089 2.330160 1.860089 2.522169 2.187752 1.852044 2.343008 2.131374 2.123704 2.211358 2.743396 2.453050 2.085195 2.659007 2.075538 1.820481 2.172119 2.357027 2.396480 2.401070 2.886327 2.724700 2.870635 2.949967 2.887810 2.653309 3.020094 3.056589 3.044259 2.970832 2.690819 2.785713 2.976448 2.737257 2.515691 2.576764 2.646558 2.700045 2.686047 2.568901 2.704756 2.590800 2.686243 2.633733 2.638264 2.679281 2.825756 3.057271 2.825150 3.510702 3.496570 57.407037 57.409592 57.411530 57.403395 57.401276 57.407692 57.395420 57.390989 57.384294 57.372877 57.385211 80.070100 80.072350 5.358551103210D+02 PT1395S Sun Dec 3 13:42:34 2017 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 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 H H H H -0.266155 0.007135 -0.368354 -0.370110 -0.388370 -0.558423 -0.344159 0.488755 -0.702152 -0.359637 -0.498174 -0.187718 -0.344559 0.180606 0.208256 0.215123 0.179586 0.203797 0.226484 0.233984 0.203245 0.231577 0.192418 0.196479 0.219216 0.211570 0.215229 0.247468 0.253323 0.232387 0.241170 0.00000 -9.92367 -9.92243 -9.91750 -9.91625 -9.90577 -9.89207 -9.88958 -9.88158 -0.86108 -0.82224 -0.74522 -0.71513 -0.70413 -0.66491 -0.62981 -0.57526 -0.56991 -0.55049 -0.53703 -0.51608 -0.46613 -0.44601 -0.43031 -0.42057 -0.41031 -0.40093 -0.38985 -0.37308 -0.36565 -0.36002 -0.35303 -0.35081 -0.33211 -0.32785 -0.31829 -0.31030 -0.30097 -0.28982 -0.28459 -0.27834 -0.25495 -0.23174 -0.19799 -0.16859 -0.06056 -0.04732 0.06241 0.07658 0.08801 0.09053 0.09273 0.10397 0.10823 0.12698 0.13121 0.13657 0.14199 0.14818 0.15114 0.15540 0.16129 0.16430 0.17676 0.17840 0.18415 0.18813 0.19189 0.19919 0.20279 0.20575 0.21531 0.23006 0.23802 0.24366 0.25544 0.26023 0.27062 0.27517 0.28040 0.28940 0.30289 0.30894 0.31120 0.31770 0.32956 0.33628 0.33874 0.34700 0.35814 0.35967 0.36866 0.37577 0.38746 0.39767 0.40821 0.41397 0.42244 0.42669 0.44408 0.46555 0.47759 0.48439 0.49034 0.50642 0.53430 0.54489 0.56383 0.59137 0.61976 0.63372 0.64271 0.65025 0.69137 0.72431 0.76296 0.77827 0.81136 0.84638 0.85494 0.88630 0.90601 0.92363 0.92537 0.93866 0.97868 0.98574 0.99073 0.99557 1.02243 1.03376 1.04573 1.06873 1.08302 1.09771 1.10889 1.12937 1.14811 1.16110 1.18526 1.19290 1.20800 1.23277 1.24964 1.33775 1.35442 1.40121 1.48388 1.56771 22.34236 22.48371 22.50688 22.56949 22.58296 22.60027 22.63479 22.64760 22.66446 22.66831 22.72075 31.51612 31.51945 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 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 -13.99661 -13.97938 -9.93367 -9.93215 -9.92526 -9.92367 -9.92243 -9.91750 -9.91625 -9.90577 -9.89207 -9.88958 -9.88158 -0.86108 -0.82224 -0.74522 -0.71513 -0.70413 -0.66491 -0.62981 -0.57526 -0.56991 -0.55049 -0.53703 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15936 0.83100 0.83339 0.76450 0.89637 1.15118 0.99610 0.07903 0.33728 0.22807 1.15981 0.83031 0.89433 0.74007 0.96331 1.11396 0.83200 0.03596 0.21354 0.21702 1.17435 0.81426 0.73180 0.61734 0.83092 0.93593 0.85514 0.03724 0.24254 0.11697 1.17431 0.81422 0.72537 0.61372 0.85538 0.92024 0.87925 0.05020 0.18687 0.14632 1.17436 0.81425 0.73359 0.61656 0.79672 0.94117 0.88078 0.02090 0.27278 0.11614 1.17425 0.81415 0.72075 0.70329 0.85601 0.93953 0.88453 0.09264 0.22794 0.14477 1.17431 0.81431 0.72450 0.60494 0.85240 0.91839 0.87966 0.04543 0.18613 0.14230 1.17442 0.81399 0.75753 0.39355 0.88855 0.91243 0.77653 -0.11333 -0.21854 0.13735 1.17426 0.81437 0.72509 0.68445 0.87774 0.91704 0.90456 0.15547 0.23019 0.20595 1.17442 0.81406 0.75682 0.53282 0.89802 0.93200 0.77422 0.07707 0.17540 0.20065 1.17442 0.81406 0.76233 0.54819 0.85449 0.94782 0.78065 0.18092 0.21094 0.22754 1.17441 0.81415 0.75706 0.50357 0.89558 0.93050 0.78490 0.02990 0.07799 0.22133 1.17444 0.81421 0.76824 0.49907 0.92162 0.87487 0.78289 0.16051 0.13136 0.20724 0.51288 0.31353 0.51578 0.27669 0.51181 0.27427 0.51299 0.31263 0.51343 0.29262 0.51527 0.26083 0.50679 0.25534 0.51168 0.28870 0.51031 0.25823 0.51391 0.29464 0.51365 0.29223 0.51126 0.27259 0.51084 0.28105 0.51072 0.27727 0.51537 0.24278 0.51668 0.23344 0.51397 0.25749 0.51637 0.24321 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 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 H H H H -0.276285 -0.000311 -0.356499 -0.365874 -0.367243 -0.557872 -0.342361 0.477526 -0.689129 -0.335479 -0.501378 -0.189392 -0.334450 0.173598 0.207529 0.213917 0.174385 0.193950 0.223904 0.237871 0.199620 0.231454 0.191447 0.194118 0.216145 0.208110 0.212012 0.241849 0.249875 0.228545 0.240417 0.00000 8.17386922e-01 -1.23218777e+00 9.11155875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0776 -3.1319 0.2316 3.7655 -85.5871 -79.5031 -81.5832 9.1951 -0.9555 0.2077 -3.3626 2.7214 0.6413 9.1951 -0.9555 0.2077 -27.5597 -7.7277 -2.0860 -6.6340 -50.7360 22.7406 -14.6503 0.6008 -2.7474 10.4921 -7075.4515 -357.1919 -280.4337 236.8280 -113.4863 58.0627 3.5782 -22.5199 16.4566 -1287.8850 -1232.4778 -102.0886 -16.6674 -11.0534 -2.5945 0 -538.7105988 6.471E-9 1.338E-5 -2.5000329,2.0232655,0.4767674,6.8363011,-0.7103763,0.154417 C01 [X(C11H18N2)] 0.8173869 -1.2321878 0.0911156 @ -0.000005906 -0.000000658 0.000007310 -0.000014863 0.000038900 0.000034147 0.000006648 -0.000006523 -0.000008103 -0.000010491 -0.000002228 -0.000023034 0.000000296 0.000006988 -0.000019140 0.000013166 0.000010090 0.000021882 -0.000011033 0.000001909 0.000036201 -0.000008381 0.000017346 0.000014960 0.000031130 -0.000013262 -0.000023416 -0.000022151 -0.000007314 -0.000016560 0.000030839 -0.000024662 -0.000026378 0.000021200 0.000008845 0.000001355 -0.000013424 -0.000041528 -0.000016053 -0.000000147 -0.000006311 -0.000001795 -0.000001223 -0.000008368 0.000007209 0.000001136 0.000006393 0.000009104 0.000002656 0.000006128 -0.000002109 0.000001692 -0.000004677 0.000005021 0.000004268 -0.000006343 0.000006995 -0.000005078 0.000010982 -0.000005901 -0.000001557 0.000004117 -0.000003906 -0.000005015 0.000010678 -0.000000339 -0.000001394 -0.000010051 -0.000013371 0.000006127 -0.000012508 -0.000001942 -0.000006457 -0.000000922 -0.000002246 -0.000004728 0.000004284 0.000002137 -0.000007012 -0.000000972 0.000002906 0.000004075 0.000005553 -0.000006568 -0.000004352 0.000009147 0.000018669 -0.000004059 0.000001549 -0.000006738 0.000004036 0.000003418 0.000009702 160.1311 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000223387 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000223387-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 000223387 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000208 0.000063 0.082086 0.031042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.4558708814 166 384 166 49 49 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 31 31 31 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 0 160.1311 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.019560 0.000000 1.480159 7.057795 0.000000 2.491825 8.407009 1.541017 0.000000 1.474808 4.678175 2.493790 3.843380 0.000000 2.488284 3.839191 3.847183 4.971724 1.551378 0.000000 3.876725 9.582451 2.573341 1.545395 5.065458 6.352770 0.000000 3.839706 2.464702 5.036330 6.319336 2.546855 1.517048 7.603234 0.000000 5.064264 10.922774 3.950904 2.572452 6.388910 7.541048 1.543898 8.886975 0.000000 4.638935 2.838321 5.724220 7.055739 3.311195 2.566934 8.269482 1.418836 9.591531 0.000000 4.744167 1.365744 5.862349 7.144956 3.488870 2.558536 8.383327 1.420051 9.673376 2.419736 0.000000 5.957999 2.443598 6.965556 8.358618 4.559081 3.853186 9.510357 2.447760 10.881103 1.412151 2.761677 0.000000 6.506126 1.366028 7.513845 8.921563 5.084282 4.309709 10.068881 2.793970 11.451360 2.431548 2.332082 1.414171 0.000000 2.174490 7.307750 1.120845 2.182924 2.795368 4.250986 2.780030 5.270080 4.225283 5.697164 6.215242 6.889699 7.577044 0.000000 2.103753 6.876527 1.108676 2.176274 2.731389 4.123342 2.826648 5.150396 4.257324 5.950794 5.741029 7.074759 7.443430 1.786329 0.000000 2.711745 8.410940 2.166391 1.107338 4.102097 5.021256 2.188502 6.423417 2.815041 7.337637 7.104759 8.639046 9.072520 3.092527 2.502427 0.000000 2.729433 8.742734 2.178247 1.111594 4.122855 5.083937 2.178281 6.487570 2.797210 7.107536 7.463402 8.467615 9.161921 2.554363 3.093289 1.778326 0.000000 2.177990 4.872216 2.836430 4.253110 1.120308 2.190026 5.316017 2.761239 6.701622 3.024009 3.877150 4.227890 4.984316 2.676984 3.181437 4.753686 4.423106 0.000000 2.102416 4.424552 2.705209 4.128162 1.107648 2.180907 5.176117 2.788999 6.567949 3.690181 3.315921 4.723374 4.989480 3.077864 2.471524 4.294939 4.661553 1.783900 0.000000 1.030763 6.471558 2.087208 2.664489 2.086556 2.693999 4.124170 4.118259 5.131913 4.764314 5.191985 6.154506 6.850966 2.560454 2.975570 2.944382 2.462019 2.541711 2.978883 0.000000 2.723920 4.561610 4.141072 5.079358 2.177840 1.109427 6.522717 2.163538 7.600932 2.772630 3.376884 4.142119 4.833725 4.461717 4.669215 5.186318 4.946177 2.547118 3.090170 2.490571 0.000000 2.685990 4.042046 4.061524 4.999206 2.164111 1.105029 6.424810 2.171328 7.507730 3.455535 2.682369 4.607666 4.797371 4.711559 4.218254 4.803286 5.190692 3.089859 2.502057 2.968860 1.780500 0.000000 4.170953 9.750210 2.801628 2.181223 5.202538 6.579831 1.109269 7.737153 2.181423 8.227028 8.614390 9.433472 10.097214 2.543937 3.162648 3.100872 2.533860 5.215861 5.370631 4.354195 6.699787 6.829292 0.000000 4.170763 9.471756 2.802407 2.178404 5.200752 6.546016 1.109163 7.699644 2.180607 8.442699 8.322756 9.604677 10.034071 3.093072 2.600903 2.539587 3.093215 5.513428 5.071935 4.652808 6.891777 6.553673 1.775222 0.000000 6.005367 11.760612 4.770212 3.536125 7.255936 8.491400 2.203270 9.785011 1.105479 10.452663 10.548501 11.705171 12.270858 4.905096 4.952134 3.830139 3.814359 7.497187 7.356508 6.129508 8.593039 8.490299 2.528975 2.526545 0.000000 5.225588 11.220725 4.275201 2.841595 6.598773 7.656384 2.198569 9.046672 1.106514 9.667745 9.949448 11.001986 11.676559 4.458704 4.821299 3.179662 2.612152 6.846278 6.950700 5.072509 7.554831 7.678209 2.547138 3.107684 1.787076 0.000000 5.221925 10.974781 4.272990 2.836395 6.594069 7.623419 2.197797 9.010851 1.106217 9.849609 9.693002 11.146707 11.618363 4.793119 4.468506 2.627796 3.157413 7.074002 6.718211 5.328813 7.722703 7.428708 3.107706 2.547071 1.787236 1.785714 0.000000 4.496521 3.935194 5.531369 6.792396 3.334160 2.789466 7.986639 2.184397 9.269024 1.096912 3.424090 2.182258 3.432436 5.365041 5.937403 7.192618 6.701860 2.806720 3.962509 4.433800 2.635334 3.818878 7.846314 8.284256 10.125441 9.240520 9.614012 0.000000 4.688052 2.089410 5.783286 6.955969 3.643533 2.775281 8.194790 2.186170 9.418460 3.424684 1.097736 3.858803 3.307084 6.312343 5.551194 6.757541 7.362710 4.294650 3.312502 5.224871 3.691240 2.460801 8.558439 8.060534 10.300135 9.761208 9.321515 4.348536 0.000000 6.728117 3.422163 7.669210 9.062228 5.358300 4.751900 10.164324 3.449149 11.542194 2.189405 3.855893 1.094860 2.180042 7.462397 7.839432 9.432844 9.104839 4.850947 5.590213 6.847002 4.892799 5.587317 9.987493 10.304145 12.338922 11.611569 11.883454 2.532971 4.952522 0.000000 7.577076 2.092073 8.539536 9.970367 6.141416 5.404527 11.078759 3.889485 12.483769 3.436007 3.307949 2.191006 1.096090 8.566610 8.422168 10.128600 10.231364 5.995996 5.984632 7.937903 5.916895 5.861957 11.081961 11.005445 13.279247 12.729462 12.659273 4.355916 4.175009 2.529044 0.000000 C11H18N2 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 0 160.1311 AuxInfo=1/0/N:9,7,4,12,10,6,3,13,5,11,8,1,2/CRV:4.3,5.3,8.3,10.3,11.3,13.2/rA:31NN2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s6;s7;s8;s2s8;s10;s2s12;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2202435 0.1963887 0.1933055 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= 6555 NPrTT= 32712 LenC2= 5662 LenP2D= 18623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.78D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -538.466340030640 -538.557808838287 -0.091468807647 -538.705151171453 -0.147342333166 -538.706281041953 -0.001129870499 -538.710266457372 -0.003985415420 -538.710440999431 -0.000174542059 -538.710464840327 -0.000023840896 -538.710466844413 -0.000002004086 -538.710611495244 -0.000144650831 -538.710611626788 -0.000000131545 -538.710611612001 0.000000014787 -538.710611646632 -0.000000034631 -538.710611648152 -0.000000001520 -538.710611648252 -0.000000000100 -538.710611648247 0.000000000005 -538.710611648265 -0.000000000018 -538.710611648 16 5.358551492203e+02 -2.687493196114e+03 8.944715643643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408349. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.14D+02 6.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 6.37D+01 2.00D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 2.60D-01 5.33D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 4.26D-05 7.76D-04. 43 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 6.01D-09 9.26D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 4.65D-13 8.04D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.82D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.679 -3.843 119.339 15.448 0.953 94.722 252.994 -4.906 238.731 39.999 6.337 159.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1095.700S Sun Dec 3 13:47:14 2017 -13.99661 -13.97937 -9.93366 -9.93214 -9.92526 -9.92367 -9.92243 -9.91749 -9.91625 -9.90577 -9.89207 -9.88958 -9.88158 -0.86108 -0.82224 -0.74522 -0.71513 -0.70413 -0.66491 -0.62981 -0.57525 -0.56991 -0.55049 -0.53703 -0.51608 -0.46612 -0.44601 -0.43031 -0.42057 -0.41031 -0.40093 -0.38985 -0.37308 -0.36565 -0.36001 -0.35303 -0.35080 -0.33211 -0.32785 -0.31828 -0.31030 -0.30096 -0.28982 -0.28459 -0.27834 -0.25495 -0.23174 -0.19799 -0.16858 -0.06055 -0.04732 0.06242 0.07658 0.08802 0.09053 0.09273 0.10398 0.10823 0.12699 0.13121 0.13657 0.14199 0.14818 0.15114 0.15540 0.16128 0.16430 0.17677 0.17840 0.18416 0.18813 0.19189 0.19919 0.20280 0.20576 0.21531 0.23006 0.23803 0.24367 0.25544 0.26024 0.27062 0.27517 0.28042 0.28940 0.30290 0.30894 0.31121 0.31770 0.32957 0.33627 0.33874 0.34700 0.35814 0.35968 0.36864 0.37577 0.38749 0.39767 0.40822 0.41392 0.42245 0.42670 0.44407 0.46556 0.47759 0.48438 0.49032 0.50644 0.53430 0.54487 0.56382 0.59137 0.61975 0.63372 0.64272 0.65026 0.69143 0.72431 0.76296 0.77827 0.81137 0.84637 0.85493 0.88630 0.90601 0.92362 0.92537 0.93865 0.97868 0.98574 0.99073 0.99557 1.02243 1.03377 1.04572 1.06873 1.08302 1.09771 1.10890 1.12938 1.14811 1.16111 1.18526 1.19291 1.20801 1.23277 1.24964 1.33773 1.35443 1.40120 1.48387 1.56771 22.34237 22.48371 22.50688 22.56949 22.58297 22.60026 22.63479 22.64760 22.66446 22.66831 22.72075 31.51612 31.51946 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 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 H H H H -0.276284 -0.000292 -0.356493 -0.365853 -0.367198 -0.558075 -0.342351 0.477572 -0.689133 -0.335410 -0.501467 -0.189395 -0.334521 0.173614 0.207527 0.213916 0.174375 0.193966 0.223895 0.237869 0.199665 0.231507 0.191438 0.194103 0.216147 0.208106 0.212018 0.241851 0.249899 0.228574 0.240431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.038415 -0.000292 0.024649 0.022438 0.050663 -0.126903 0.043189 0.477572 -0.052862 -0.093559 -0.251568 0.039178 -0.094090 0.00000 8.19339448e-01 1.21924900e+00 1.91473936e-01 1.80678898e+02 -3.84318431e+00 1.19338681e+02 1.54483241e+01 9.52846527e-01 9.47223132e+01 -12.7730 -3.5830 0.0005 0.0006 0.0007 3.1557 22.0721 39.9077 45.0049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6268 39.6899 44.6992 60.0059 96.3955 105.3659 131.7581 148.2041 211.7192 216.0456 229.1627 312.0454 334.9730 397.4722 420.3556 443.3513 514.8423 595.3943 628.1298 674.1785 724.9105 737.9579 789.3306 799.1612 804.1437 827.4014 894.8313 924.8877 933.5796 940.2703 984.7764 996.1470 1002.2867 1022.1394 1028.6642 1044.6224 1045.0333 1081.9194 1108.3468 1124.7395 1133.1328 1147.0936 1191.7144 1196.0126 1224.4221 1231.6206 1258.3510 1273.9039 1278.5101 1282.5953 1293.2577 1310.6708 1333.0759 1339.8990 1353.0887 1385.0529 1392.6118 1414.0899 1453.5403 1458.9017 1467.4929 1472.3608 1474.6194 1477.5280 1484.8646 1489.6339 1498.3921 1557.0453 1586.5846 2843.6193 2853.5489 2955.9065 2968.1838 2973.6857 2975.2001 2994.1221 3007.9438 3008.1057 3040.1467 3056.6959 3070.3369 3073.0886 3114.4519 3122.6663 3131.5687 3162.0096 3418.8541 4.1213 2.6182 3.0543 2.2571 2.1528 3.8725 2.1613 2.1872 3.9095 3.5494 1.1391 2.9961 2.5638 3.1074 4.2872 3.0599 3.4321 5.9117 5.6887 1.3465 1.8653 1.0731 1.1732 2.2974 1.1844 2.5383 1.8286 1.3482 1.1895 1.4725 1.4082 2.5109 3.4058 2.8930 3.1592 3.0576 2.0012 2.2687 1.5092 2.3032 1.3487 3.7926 1.5067 1.5550 1.3745 1.8025 1.3053 1.1799 1.1406 1.0913 1.4189 6.7429 1.3702 1.2165 1.5266 1.4007 1.2569 2.0733 1.2521 2.1131 1.0707 1.0788 1.0772 1.0451 1.0738 1.0908 1.0860 5.4671 5.9281 1.0713 1.0710 1.0639 1.0605 1.0365 1.0654 1.0843 1.0902 1.0927 1.1014 1.0985 1.1005 1.0995 1.0907 1.0887 1.0915 1.0998 1.0739 0.0011 0.0024 0.0036 0.0048 0.0118 0.0253 0.0221 0.0283 0.1033 0.0976 0.0352 0.1719 0.1695 0.2892 0.4463 0.3544 0.5360 1.2347 1.3224 0.3606 0.5775 0.3443 0.4307 0.8645 0.4512 1.0238 0.8627 0.6795 0.6108 0.7671 0.8046 1.4680 2.0158 1.7808 1.9696 1.9658 1.2877 1.5647 1.0923 1.7166 1.0203 2.9403 1.2607 1.3106 1.2141 1.6110 1.2178 1.1282 1.0985 1.0577 1.3982 6.8247 1.4346 1.2868 1.6467 1.5831 1.4362 2.4426 1.5587 2.6499 1.3586 1.3779 1.3801 1.3443 1.3950 1.4261 1.4366 7.8092 8.7920 5.1039 5.1384 5.4770 5.5049 5.4001 5.5567 5.7270 5.8118 5.8254 5.9975 6.0473 6.1124 6.1181 6.2335 6.2545 6.3067 6.4787 7.3956 0.7765 0.0453 0.0902 0.6191 0.7611 0.3478 3.0113 2.3208 0.2796 0.6603 0.0359 1.4872 0.9105 3.6437 1.3376 3.3215 10.1220 5.8967 5.7862 82.7629 33.7962 10.4285 2.6067 18.3971 0.3925 17.0133 7.0982 2.3186 2.4650 1.4659 0.1119 0.7334 5.9441 3.0552 0.0635 0.6563 7.4180 1.0974 23.5616 4.6232 31.2952 63.8447 2.0163 0.5547 1.8930 1.2144 5.0465 2.6788 0.5252 0.3099 0.8765 0.1540 14.1689 2.4202 18.4448 1.6195 8.0391 19.7534 49.2665 14.0536 1.1229 0.5273 5.3662 12.6082 15.6871 2.7224 7.7029 5.3905 0.8619 58.0106 155.3878 10.3142 55.3718 35.7975 28.5433 33.6936 28.8440 7.3131 47.5679 22.6307 84.8144 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