Gaussian 09 GINC-KIMIK2078 CBGUSER 000253421 EM64L-G09RevD.01 12-Feb-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16011.inp" -scrdir="/scratch/" chk=000253421.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 000253421 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 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 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 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 8 15 15 7 9 27 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 12 28 13 29 14 30 14 31 32 16 33 34 35 1.4599 1.3789 1.2079 1.4903 1.4171 1.021 1.5338 1.5322 1.1081 1.1085 1.5364 1.1077 1.1096 1.5261 1.111 1.1083 1.1131 1.115 1.1039 1.1048 1.411 1.4165 1.3954 1.0849 1.3921 1.0856 1.3975 1.0899 1.4001 1.0899 1.0854 1.4887 1.1016 1.1019 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 8 7 7 9 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 1 1 1 6 6 25 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 2 15 15 15 33 33 34 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 9 27 27 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 2 16 16 33 34 35 34 35 35 118.1828 118.8784 113.1536 114.7062 111.022 109.8773 109.8954 109.9753 109.846 106.1068 110.7945 109.8639 110.0731 110.4616 109.7085 105.8233 111.0456 110.4308 110.6061 109.2883 109.6621 105.6618 109.6177 111.7675 107.9838 110.4589 109.9753 106.9668 109.3281 108.8449 101.1198 112.6641 113.3637 110.8217 122.0848 118.1425 119.6234 119.5543 120.7872 119.6512 119.6705 120.3624 119.9615 120.9235 119.3558 119.7208 120.7659 119.5513 119.6826 119.4586 120.3321 120.2093 122.0088 108.7555 129.2351 110.6995 112.5004 110.7346 107.7976 107.0722 107.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 9 9 9 27 27 27 7 7 27 27 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 8 8 8 15 15 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 6 25 26 2 16 5 23 24 5 23 24 10 11 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 1 25 26 1 25 26 1 25 26 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 33 34 35 33 34 35 -78.1667 45.2813 162.0163 -0.2086 -179.9508 176.3433 53.5307 -63.8553 37.318 -85.4946 157.1195 24.5587 -159.9019 162.9792 -21.4814 179.9329 57.603 -58.5449 -58.1898 179.4804 63.3325 58.2063 -64.1236 179.7286 -179.1007 -57.6999 58.9048 59.0792 -179.52 -62.9153 -57.3453 64.0555 -179.3398 177.2211 -59.1941 58.6459 -60.7981 62.7867 -179.3733 55.4846 179.0694 -63.0906 -170.7054 68.1362 -58.7335 67.2265 -53.9318 179.1984 -48.1628 -169.3211 63.8091 174.8811 -4.1327 -0.5941 -179.6079 -174.9488 4.1961 0.7039 179.8488 0.3396 -179.7029 179.3647 -0.6778 -0.5586 179.6164 -179.707 0.468 -0.1879 179.9032 179.8547 -0.0542 0.2991 -179.7918 -179.8761 0.033 120.4435 -0.2328 -120.9617 -59.2743 -179.9506 59.3205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7273 LenP2D= 23334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00043 0.00258 0.00314 0.00399 0.00531 0.00774 0.00900 0.01350 0.01853 0.01949 0.02025 0.02056 0.02099 0.02105 0.02136 0.02141 0.02152 0.02281 0.03525 0.03532 0.03675 0.04078 0.04137 0.04805 0.04828 0.04979 0.05087 0.05460 0.05702 0.07275 0.07723 0.08189 0.08268 0.08288 0.09165 0.11840 0.12072 0.12117 0.12234 0.12678 0.13817 0.15906 0.15997 0.16000 0.16003 0.16010 0.16018 0.16032 0.16293 0.16570 0.21736 0.21847 0.21912 0.21995 0.22017 0.22142 0.22404 0.22941 0.23561 0.24791 0.25083 0.25202 0.28592 0.29159 0.29221 0.30078 0.30914 0.32054 0.32160 0.32539 0.32615 0.32754 0.32796 0.32817 0.32937 0.33179 0.33246 0.33474 0.33488 0.33538 0.33708 0.34592 0.34823 0.34883 0.35337 0.35407 0.35605 0.39719 0.41252 0.41421 0.44190 0.44535 0.45183 0.45791 0.46031 0.48650 0.55700 1.01517 RFO step: Lambda=-3.30895727D-07. 1 2 3 0.00177341 0.00000207 0.00000000 0.00000214 0.00000195 0.00000195 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 A60 A61 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 2.82485 2.64541 2.36753 2.76592 2.63786 1.92606 2.91809 2.92179 2.09692 2.09640 2.91271 2.09599 2.09689 2.89971 2.09053 2.09290 2.10237 2.10267 2.08892 2.08377 2.69736 2.70031 2.66755 2.06829 2.65937 2.07506 2.67087 2.07235 2.67799 2.07208 2.06892 2.86003 2.08479 2.07732 2.08725 2.02882 2.16715 2.05547 2.06052 1.96096 1.90734 1.90827 1.91393 1.91004 1.86057 1.96295 1.90852 1.90851 1.90784 1.90595 1.86763 1.94822 1.91395 1.91711 1.90267 1.90399 1.87643 1.93340 1.92784 1.92536 1.90632 1.90764 1.86179 1.93764 1.89596 1.80981 1.93857 1.95157 1.92571 2.12371 2.09278 2.06669 2.09797 2.09870 2.08652 2.10567 2.08360 2.09392 2.11509 2.07716 2.09094 2.10865 2.08113 2.09340 2.07230 2.10611 2.10477 2.15004 1.93583 2.19731 1.90916 1.94400 1.90817 1.92050 1.87068 1.90983 -1.49342 0.64308 2.69143 -0.01420 3.12753 -3.13967 1.02893 -1.02507 0.01230 -2.10229 2.12689 -0.00271 3.13809 3.12849 -0.01390 3.10921 0.98625 -1.05343 -1.04543 3.11479 1.07511 0.98495 -1.13801 3.10550 3.11475 -1.05801 1.00052 0.98996 3.10038 -1.12428 -1.04518 1.06524 3.12376 3.10610 -1.04984 0.98107 -1.05374 1.07351 3.10442 0.98409 3.11134 -1.14093 -3.08274 1.08886 -1.07077 1.08346 -1.02812 3.09544 -0.96090 -3.07248 1.05108 3.14093 -0.00258 0.00013 3.13980 -3.14095 0.00065 -0.00013 3.14147 -0.00011 3.14083 -3.13980 0.00115 0.00012 3.14152 -3.14148 -0.00008 0.00009 3.14150 -3.14085 0.00056 -0.00009 -3.14150 -3.14150 0.00028 2.23534 0.10848 -2.00432 -0.90611 -3.03297 1.13741 -0.00015 0.00028 0.00019 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00008 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00007 -0.00003 -0.00004 -0.00003 0.00004 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00006 0.00012 0.00008 0.00010 0.00004 0.00001 0.00020 0.00000 0.00001 -0.00004 -0.00015 0.00007 -0.00012 0.00003 -0.00002 -0.00003 0.00020 -0.00021 0.00000 0.00001 0.00004 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00015 -0.00004 -0.00015 -0.00011 0.00002 0.00002 -0.00008 0.00002 0.00004 0.00001 -0.00007 -0.00003 0.00004 -0.00006 -0.00021 0.00041 -0.00012 -0.00007 0.00004 -0.00013 -0.00002 -0.00001 -0.00001 0.00010 0.00009 0.00002 0.00074 -0.00054 0.00005 -0.00032 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00005 -0.00001 0.00009 -0.00010 0.00000 0.00003 0.00007 -0.00010 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00004 -0.00024 -0.00001 0.00004 -0.00053 -0.00012 0.00088 -0.00007 -0.00007 -0.00005 0.00096 0.00190 0.00279 0.00221 0.00205 0.01153 0.01095 0.01079 0.00259 0.00256 -0.00618 -0.00621 0.00148 0.00181 0.00165 0.00143 0.00176 0.00159 0.00150 0.00183 0.00166 0.00021 0.00010 0.00019 0.00021 0.00009 0.00018 0.00022 0.00011 0.00020 0.00328 0.00426 0.00415 0.00290 0.00388 0.00377 0.00284 0.00382 0.00371 -0.00083 -0.00088 -0.00081 -0.00072 -0.00076 -0.00069 -0.00088 -0.00092 -0.00085 -0.00042 -0.00062 -0.00039 -0.00059 0.00028 0.00002 0.00025 -0.00001 0.00010 0.00017 0.00030 0.00037 0.00018 -0.00008 0.00044 0.00018 0.00033 0.00005 0.00027 -0.00002 -0.00047 -0.00018 -0.00021 0.00008 -0.01444 -0.01358 -0.01470 -0.01346 -0.01261 -0.01372 -0.00011 0.00015 -0.00010 -0.00016 -0.00011 -0.00002 -0.00019 -0.00003 0.00002 0.00001 0.00016 -0.00003 0.00006 0.00002 0.00000 0.00004 -0.00016 0.00018 0.00003 0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00005 -0.00014 -0.00004 0.00017 -0.00008 -0.00010 0.00008 0.00008 -0.00004 -0.00010 -0.00005 0.00009 0.00007 0.00003 0.00002 0.00009 -0.00044 0.00021 0.00008 0.00005 0.00003 0.00001 -0.00003 0.00016 -0.00015 -0.00004 0.00000 -0.00066 0.00039 0.00006 0.00025 -0.00004 0.00024 -0.00007 -0.00002 0.00007 -0.00010 -0.00012 -0.00017 0.00019 -0.00003 -0.00002 -0.00009 0.00011 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 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0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00008 0.00003 -0.00019 -0.00009 0.00009 -0.00001 -0.00002 -0.00006 -0.00004 0.00002 0.00004 0.00007 -0.00004 -0.00012 -0.00003 0.00009 0.00001 0.00009 -0.00010 -0.00001 -0.00004 0.00015 -0.00005 0.00006 0.00003 0.00008 -0.00015 0.00011 -0.00007 -0.00001 0.00026 -0.00003 0.00001 0.00003 -0.00015 -0.00013 -0.00007 0.00010 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00016 0.00019 -0.00003 0.00005 0.00002 -0.00012 0.00027 -0.00047 0.00023 0.00071 0.00090 0.00075 0.00038 0.00014 0.00084 0.00063 0.00067 0.00236 0.00215 0.00220 0.00042 0.00027 -0.00111 -0.00126 0.00142 0.00141 0.00139 0.00138 0.00138 0.00136 0.00141 0.00140 0.00138 -0.00112 -0.00100 -0.00096 -0.00104 -0.00092 -0.00088 -0.00116 -0.00104 -0.00099 0.00131 0.00151 0.00152 0.00120 0.00139 0.00141 0.00136 0.00156 0.00157 -0.00037 -0.00053 -0.00028 -0.00040 -0.00056 -0.00031 -0.00052 -0.00068 -0.00043 -0.00011 -0.00024 0.00004 -0.00009 0.00012 0.00014 -0.00003 -0.00001 0.00002 -0.00008 0.00016 0.00005 -0.00004 0.00004 -0.00007 0.00002 -0.00010 -0.00002 0.00001 0.00008 0.00011 0.00003 0.00002 -0.00005 0.00022 -0.00017 -0.00039 -0.00002 -0.00041 -0.00063 2.82468 2.64568 2.36751 2.76586 2.63779 1.92605 2.91810 2.92176 2.09694 2.09637 2.91272 2.09603 2.09683 2.89975 2.09051 2.09291 2.10241 2.10265 2.08895 2.08378 2.69739 2.70031 2.66753 2.06830 2.65938 2.07507 2.67089 2.07235 2.67798 2.07209 2.06892 2.86007 2.08480 2.07724 2.08728 2.02863 2.16706 2.05556 2.06051 1.96094 1.90728 1.90823 1.91395 1.91008 1.86064 1.96291 1.90841 1.90848 1.90793 1.90596 1.86772 1.94812 1.91394 1.91707 1.90282 1.90394 1.87649 1.93342 1.92792 1.92521 1.90643 1.90757 1.86178 1.93791 1.89593 1.80982 1.93861 1.95142 1.92558 2.12364 2.09287 2.06667 2.09798 2.09867 2.08653 2.10568 2.08362 2.09389 2.11509 2.07715 2.09094 2.10866 2.08111 2.09342 2.07229 2.10613 2.10477 2.14988 1.93603 2.19728 1.90922 1.94403 1.90804 1.92076 1.87021 1.91006 -1.49271 0.64398 2.69217 -0.01383 3.12767 -3.13883 1.02956 -1.02440 0.01466 -2.10014 2.12908 -0.00229 3.13835 3.12738 -0.01516 3.11062 0.98766 -1.05205 -1.04405 3.11617 1.07647 0.98636 -1.13661 3.10688 3.11364 -1.05901 0.99956 0.98892 3.09946 -1.12516 -1.04634 1.06420 3.12277 3.10741 -1.04833 0.98259 -1.05254 1.07490 3.10583 0.98546 3.11290 -1.13936 -3.08311 1.08833 -1.07105 1.08307 -1.02868 3.09513 -0.96142 -3.07316 1.05065 3.14082 -0.00283 0.00017 3.13971 -3.14083 0.00079 -0.00016 3.14146 -0.00009 3.14075 -3.13964 0.00120 0.00007 3.14156 -3.14155 -0.00006 0.00000 3.14147 -3.14084 0.00064 0.00001 -3.14147 -3.14148 0.00023 2.23556 0.10831 -2.00471 -0.90613 -3.03339 1.13678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000033 0.007920 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.892376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 8 15 15 7 9 27 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 12 28 13 29 14 30 14 31 32 16 33 34 35 1.4948 1.3999 1.2528 1.4637 1.3959 1.0192 1.5442 1.5461 1.1096 1.1094 1.5413 1.1091 1.1096 1.5345 1.1063 1.1075 1.1125 1.1127 1.1054 1.1027 1.4274 1.4289 1.4116 1.0945 1.4073 1.0981 1.4134 1.0966 1.4171 1.0965 1.0948 1.5135 1.1032 1.0993 1.1045 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 8 7 7 9 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 1 1 1 6 6 25 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 2 15 15 15 33 33 34 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 9 27 27 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 2 16 16 33 34 35 34 35 35 116.2429 124.1686 117.7695 118.0593 112.3546 109.2826 109.3361 109.6603 109.4373 106.6029 112.4686 109.3504 109.3496 109.3113 109.2026 107.0075 111.6246 109.661 109.8422 109.0147 109.0906 107.5117 110.7754 110.4569 110.3151 109.2242 109.2996 106.6726 111.0189 108.6307 103.6945 111.072 111.8168 110.3351 121.6798 119.9073 118.4129 120.2047 120.2467 119.5485 120.6458 119.3814 119.9728 121.1856 119.0125 119.8019 120.8169 119.2399 119.9433 118.7342 120.6714 120.5944 123.1882 110.915 125.8968 109.3869 111.3831 109.3298 110.0365 107.1822 109.4253 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 8 8 9 9 9 27 27 27 7 7 27 27 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 8 8 8 15 15 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 6 25 26 2 16 5 23 24 5 23 24 10 11 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 1 25 26 1 25 26 1 25 26 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 33 34 35 33 34 -85.5669 36.8455 154.2073 -0.8138 179.194 -179.8896 58.9534 -58.7324 0.7046 -120.4525 121.8617 -0.155 179.7991 179.2492 -0.7967 178.1445 56.5078 -60.3573 -59.8988 178.4645 61.5993 56.4338 -65.203 177.9319 178.4623 -60.6196 57.3254 56.7206 177.6387 -64.4163 -59.8846 61.0335 178.9785 177.9662 -60.1514 56.2112 -60.3748 61.5076 177.8702 56.3844 178.2667 -65.3706 -176.6281 62.3868 -61.3505 62.0779 -58.9072 177.3554 -55.0552 -176.0403 60.2223 179.962 -0.1479 0.0073 179.8973 -179.9631 0.0374 -0.0075 179.993 -0.0063 179.9566 -179.8971 0.0658 0.0067 179.996 -179.9938 -0.0045 0.0052 179.9946 -179.9573 0.032 -0.0054 -179.9948 -179.9946 0.016 128.0757 6.2153 -114.839 -51.9162 -173.7766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264092 0.000000 7.428871 7.680541 0.000000 3.792292 4.417015 3.835462 0.000000 4.958977 5.323639 2.473676 1.533801 0.000000 2.436149 3.151832 5.000298 1.532170 2.527080 0.000000 6.279583 6.657002 1.490284 2.527136 1.536431 3.889487 0.000000 1.459855 2.721302 6.316971 2.521074 3.882692 1.526078 5.048152 0.000000 8.730103 8.970311 1.417058 5.023563 3.802275 6.309470 2.503760 7.542221 0.000000 9.132454 9.548277 2.474534 5.357145 4.439494 6.793313 2.936837 7.839855 1.411049 0.000000 9.828874 9.899705 2.430649 6.222602 4.873121 7.394025 3.767220 8.712280 1.416503 2.444074 0.000000 10.512123 10.905964 3.735218 6.734672 5.828315 8.183612 4.325725 9.201753 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7.945497 10.429250 10.425852 6.308124 6.302841 11.446121 11.442259 5.890287 4.347644 4.352727 2.516903 2.521672 0.000000 3.183237 2.764847 10.257051 6.761719 7.830900 5.360875 9.203064 4.474620 11.594539 12.107552 12.615064 13.502907 13.953421 14.380428 2.148524 1.103223 7.214565 6.829625 7.643019 8.023954 5.080743 5.600468 9.239677 9.535017 4.497879 5.091207 10.086735 11.514838 12.430037 13.979858 14.747183 15.453497 0.000000 2.433885 3.340589 9.671381 6.212710 7.227303 4.724510 8.663513 3.927904 11.037799 11.618677 12.022168 13.028537 13.383918 13.864552 2.170746 1.099268 6.512243 6.558384 7.196413 7.192915 4.692923 4.635583 8.906079 8.883612 4.383493 4.329311 9.450841 11.069585 11.794298 13.551749 14.155207 14.949475 1.804579 0.000000 3.098391 2.838844 9.436910 6.306419 7.091592 4.799355 8.569571 4.400481 10.814012 11.510956 11.694689 12.913595 13.073353 13.652643 2.148768 1.104527 6.884867 6.566180 6.785363 7.138323 4.353654 4.816841 8.742339 9.007322 4.699338 5.149412 9.110772 11.057591 11.378419 13.510733 13.781311 14.740971 1.776801 1.798884 0.000000 2.3104074 0.1090097 0.1073043 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= 186 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7204 LenP2D= 23082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.689987173685 -710.733253541195 -0.043266367511 -710.924483564458 -0.191230023263 -710.210989075799 0.713494488659 -710.972734401306 -0.761745325507 -711.043236414406 -0.070502013100 -711.044780294016 -0.001543879610 -711.044876435136 -0.000096141120 -711.044891477516 -0.000015042380 -711.044943135346 -0.000051657830 -711.044943030075 0.000000105271 -711.044943327244 -0.000000297169 -711.044943385215 -0.000000057971 -711.044943400563 -0.000000015347 -711.044943402488 -0.000000001925 -711.044943402506 -0.000000000018 -711.044943402507 0.000000000000 -711.044943403 17 7.080549276323e+02 -3.626219456397e+03 1.222368262144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.58170034e-01 -3.68351834e-02 -3.45082218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 1 1 1 1 0.010492640 0.000950585 -0.020063773 -0.019861605 0.001092176 0.067512908 0.001990159 0.019061009 0.004760349 0.000624607 -0.001442464 0.001335679 -0.003962267 0.002628189 -0.003689155 -0.000407613 -0.000835710 0.003412361 -0.006997119 -0.010786109 -0.006954899 -0.000113129 0.001295467 -0.004415526 0.015019247 -0.015099148 -0.002454101 0.005387749 0.001390075 -0.000735052 0.001171788 0.001444788 -0.001063810 -0.003842128 0.009114421 -0.002623776 -0.007389825 -0.006976289 0.005054938 -0.010418807 0.003262620 -0.000631178 0.016653165 -0.000852697 -0.050378367 0.017749338 -0.009919943 -0.004837072 -0.000369385 -0.000500061 -0.001165121 -0.000203718 -0.000169809 0.001049242 -0.000281239 0.000954732 0.002493718 -0.001054015 0.002039006 -0.000349613 -0.000738725 0.003622246 -0.001285228 -0.000160107 0.002890054 -0.002089137 -0.000138184 0.000060149 0.000886993 0.002962917 -0.002803369 0.003775479 -0.003346028 0.001049622 0.001283693 -0.006672514 0.001884350 0.002828247 -0.000099179 -0.003793454 0.000634660 0.004127702 0.003830051 -0.001884189 0.003430936 -0.006746882 0.002172206 -0.001053091 0.003997785 -0.001523578 -0.002925564 -0.002904441 0.001791241 -0.006456900 0.001699179 -0.000053577 0.000518766 0.000471664 0.003002205 -0.003102041 0.001672522 0.001487673 -0.000535832 -0.001580312 0.002715560 0.067512908 0.010058194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.055431521752 -711.056165578721 -0.000734056969 -711.056161504115 0.000004074606 -711.056167523677 -0.000006019562 -711.055964233794 0.000203289883 -711.055964015172 0.000000218623 -711.055964525334 -0.000000510162 -711.055964522559 0.000000002775 -711.055964578977 -0.000000056418 -711.055964580119 -0.000000001142 -711.055964580145 -0.000000000026 -711.055964580137 0.000000000008 -711.055964580 12 7.074352504622e+02 -3.601934469237e+03 1.210578950654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806947 -18.760509 -14.005371 -10.031946 -9.956668 -9.938149 -9.934139 -9.909991 -9.909402 -9.909255 -9.905654 -9.893713 -9.893057 -9.890228 -9.887757 -9.883123 -1.006876 -0.929902 -0.850114 -0.755161 -0.739748 -0.705671 -0.680652 -0.661805 -0.648534 -0.614458 -0.572599 -0.547053 -0.529832 -0.521755 -0.502011 -0.469514 -0.454553 -0.438658 -0.435728 -0.423457 -0.418332 -0.417185 -0.396583 -0.387638 -0.376767 -0.371465 -0.366287 -0.361945 -0.361162 -0.344402 -0.338941 -0.330838 -0.317087 -0.311539 -0.307259 -0.302452 -0.296382 -0.292585 -0.287009 -0.255882 -0.249565 -0.228931 -0.211916 -0.159079 -0.046639 -0.023788 -0.006125 0.041599 0.063641 0.073937 0.082718 0.094147 0.103981 0.109965 0.117688 0.121438 0.127704 0.129429 0.135223 0.139390 0.142883 0.144398 0.151574 0.160866 0.164616 0.168138 0.169358 0.182197 0.186404 0.188311 0.199025 0.210261 0.212562 0.217879 0.224763 0.226518 0.240964 0.252958 0.255926 0.258297 0.263206 0.270448 0.276409 0.290357 0.290839 0.301392 0.305157 0.314164 0.318198 0.326658 0.332628 0.343424 0.348190 0.360519 0.368599 0.371857 0.383770 0.385395 0.396444 0.407810 0.410216 0.414893 0.417545 0.426327 0.434086 0.442268 0.445037 0.454387 0.475065 0.481004 0.487497 0.495391 0.503685 0.518401 0.523113 0.556318 0.580596 0.608478 0.627361 0.635003 0.638852 0.647085 0.661755 0.665846 0.716894 0.721804 0.760853 0.786905 0.813101 0.835775 0.853424 0.863561 0.870832 0.906134 0.910111 0.924526 0.933876 0.951361 0.977891 0.984404 0.984481 0.992110 1.002444 1.004313 1.027438 1.048865 1.053880 1.088263 1.113250 1.115831 1.134429 1.135970 1.150330 1.155193 1.183822 1.193539 1.230854 1.254188 1.301125 1.309223 1.335852 1.446716 1.496856 1.547969 1.632298 1.712825 22.299886 22.362610 22.479796 22.543719 22.561449 22.569970 22.597288 22.602261 22.647673 22.651039 22.666062 22.690106 22.784771 31.549534 41.502266 41.518390 29.115997 29.117294 22.046294 15.958370 15.958825 15.957525 15.958997 15.955047 15.957942 15.957841 15.957191 15.956448 15.956134 15.955302 15.955286 15.956403 2.485969 2.817156 1.820243 1.477051 1.441219 1.526607 1.518581 1.586577 1.642974 1.622851 1.503731 1.384129 1.361197 1.514954 1.713320 1.203944 1.089785 1.314813 1.157047 1.444077 1.366782 1.473227 1.432267 1.164327 1.315561 1.356206 1.403007 1.282151 1.200159 1.339006 1.527154 1.254978 1.360401 1.328798 1.245456 1.408310 1.426127 1.542904 1.380270 2.310223 1.224534 2.419970 1.125714 1.482972 2.264893 1.355043 1.523994 1.886959 1.396920 1.057081 1.154069 1.100462 1.377348 1.259748 1.690971 1.157205 1.354797 1.227358 1.304038 1.132252 1.129249 1.170714 1.176825 1.447139 1.285502 1.263088 1.089970 1.261634 1.355156 1.505014 1.521609 1.860186 1.372481 1.470659 1.102656 1.669281 1.451541 1.334767 1.205850 1.222859 1.581593 1.564821 1.148496 1.361047 1.355730 1.603767 1.383993 1.599367 1.720440 1.598458 1.543830 1.382033 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85925 0.95544 0.88851 1.06808 1.20047 1.13861 0.28296 0.42566 0.30485 1.13254 0.85917 0.97549 0.85767 1.21141 1.06205 1.10355 0.39572 0.36646 0.28576 1.15904 0.83127 0.80883 0.73567 0.94441 0.96313 1.22352 0.10967 0.16753 0.49074 1.17429 0.81426 0.72229 0.62547 0.85249 0.88355 0.92102 0.04438 0.13991 0.17803 1.17428 0.81420 0.72125 0.64170 0.85686 0.88056 0.92335 0.06822 0.16159 0.21167 1.17427 0.81423 0.72595 0.61307 0.85146 0.88328 0.93399 0.03977 0.13249 0.20394 1.17431 0.81427 0.73020 0.62754 0.82083 0.86874 0.94439 0.05348 0.11252 0.19821 1.17444 0.81413 0.74686 0.63428 0.72233 0.87301 0.97989 0.03499 0.13141 0.21015 1.17443 0.81414 0.77016 0.28774 0.84138 0.93697 0.78595 -0.08312 -0.17203 0.18027 1.17431 0.81418 0.74591 0.52391 0.92508 0.89714 0.81440 0.06505 0.12485 0.28434 1.17432 0.81417 0.74480 0.53237 0.90894 0.90800 0.81423 0.09692 0.16278 0.27267 1.17443 0.81412 0.75493 0.52934 0.91329 0.93147 0.75336 -0.01824 0.12454 0.24365 1.17443 0.81417 0.75729 0.50954 0.91985 0.92281 0.75577 0.04050 0.05563 0.24556 1.17437 0.81423 0.74937 0.52271 0.92676 0.89801 0.79246 0.14773 -0.00689 0.25817 1.17470 0.81405 0.81458 0.21987 0.85314 0.76714 0.80041 0.07267 0.13243 0.05956 1.17417 0.81435 0.72796 0.71276 0.87589 0.91451 0.95547 0.16037 0.19716 0.22457 0.51310 0.29387 0.51250 0.28504 0.51252 0.27239 0.51254 0.27916 0.51158 0.25516 0.51193 0.28062 0.51356 0.27456 0.51364 0.27716 0.50953 0.25835 0.51565 0.26022 0.49977 0.20651 0.51861 0.24451 0.51601 0.27330 0.51703 0.26712 0.51687 0.26557 0.51628 0.26086 0.50310 0.24916 0.50640 0.24103 0.50271 0.25100 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 34 35 O O N 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 H H H H H -0.256254 -0.249825 -0.433801 -0.355683 -0.453689 -0.372455 -0.344492 -0.321486 0.464120 -0.369158 -0.429199 -0.220889 -0.195550 -0.276934 0.291430 -0.757219 0.193027 0.202460 0.215091 0.208302 0.233261 0.207454 0.211878 0.209201 0.232123 0.224131 0.293725 0.236873 0.210690 0.215841 0.217560 0.222864 0.247749 0.252565 0.246287 0.00000 8.81959289e-01 -4.48050491e-01 -6.54028334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2417 -1.1388 -1.6624 3.0143 -100.8447 -88.2484 -106.1854 -3.5100 -7.0700 -3.8716 -2.4185 10.1777 -7.7592 -3.5100 -7.0700 -3.8716 104.1800 12.3939 -37.2480 -11.4785 -36.5480 -27.8500 -6.4903 4.5444 -4.6306 -4.3452 -10738.4680 -477.8190 -326.4074 -136.9307 -105.0659 132.9903 23.8126 -23.7830 31.0054 -1911.4720 -2340.1373 -138.9860 -86.5206 8.5984 40.9556 0 -711.0559646 4.741E-9 5.996E-5 -1.7981214,7.5669053,-5.7687839,-2.6096264,-5.256341,-2.8784494 C01 [X(C13H19N1O2)] 0.8819593 -0.4480505 -0.6540283 @ -0.000244169 0.000055348 -0.000285476 -0.000087568 0.000104804 0.000134744 0.000046571 0.000023737 -0.000002263 0.000017654 0.000090848 0.000007213 -0.000051735 -0.000049126 -0.000023570 0.000007762 -0.000149252 0.000013443 0.000017689 0.000012978 -0.000002424 0.000200401 -0.000036956 0.000030392 -0.000042707 -0.000019446 0.000021692 -0.000000576 -0.000024366 0.000006377 0.000029939 0.000049810 -0.000004117 -0.000001159 0.000013612 0.000004340 -0.000018843 0.000002784 0.000005666 0.000008021 -0.000008627 0.000001215 0.000215595 -0.000095872 0.000156443 0.000091796 -0.000027554 -0.000009394 -0.000008330 -0.000000256 -0.000010997 0.000009449 -0.000025667 0.000009930 -0.000010202 0.000020618 0.000020358 0.000020994 0.000005746 0.000014967 -0.000009834 0.000006607 -0.000005295 -0.000015185 0.000040526 -0.000022843 -0.000026265 0.000023193 -0.000010611 0.000013572 -0.000025727 -0.000003226 -0.000033380 0.000000592 -0.000004039 -0.000025695 0.000013353 -0.000008353 -0.000005583 -0.000034088 0.000002825 0.000003013 0.000017051 -0.000016705 -0.000003909 -0.000015225 0.000003761 0.000007425 0.000007969 -0.000002311 0.000007601 -0.000005103 0.000005988 -0.000005472 0.000007026 0.000002944 -0.000035894 0.000012793 0.000008774 -0.000027214 0.000015051 -0.000013626 -0.000043764 -0.000007182 -0.000025821 202.1445999999999 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000253421 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16913.inp" -scrdir="/scratch/" chk=000253421-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 000253421 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 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 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 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| 0.000286 0.000073 0.097847 0.029200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.340961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.8643012782 198 460 198 60 60 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 35 35 35 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 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334393 0.000000 7.535696 7.857937 0.000000 3.871573 4.496935 3.852026 0.000000 5.062718 5.527420 2.473552 1.544184 0.000000 2.496915 3.337024 5.040879 1.546143 2.567332 0.000000 6.399375 6.781492 1.463662 2.565049 1.541337 3.943384 0.000000 1.494848 2.762236 6.363159 2.548287 3.928298 1.534460 5.113328 0.000000 8.857045 9.137426 1.395897 5.078621 3.814184 6.368786 2.527012 7.622768 0.000000 9.315363 9.590519 2.465508 5.444834 4.481512 6.895010 2.967557 7.960562 1.427381 0.000000 9.952491 10.199605 2.445297 6.295493 4.899230 7.460225 3.819442 8.806727 1.428944 2.453633 0.000000 10.716981 10.960930 3.746776 6.845639 5.887053 8.305071 4.378815 9.348109 2.461180 1.411607 2.817712 0.000000 11.268421 11.491073 3.733427 7.533055 6.206911 8.774181 4.990445 10.070785 2.464218 2.825809 1.407280 2.435499 0.000000 11.631313 11.853708 4.257429 7.786916 6.640308 9.163630 5.233185 10.329300 2.861671 2.460979 2.456021 1.413364 1.417131 0.000000 1.399892 1.252843 8.136888 4.617597 5.700018 3.232374 7.057630 2.458637 9.466275 9.966361 10.518693 11.364610 11.845601 12.247649 0.000000 2.400610 2.466514 9.409836 5.990922 6.981415 4.515446 8.407854 3.788534 10.770394 11.350536 11.753594 12.756628 13.110900 13.589295 1.513462 0.000000 4.141175 5.173700 4.143078 1.109640 2.178874 2.185476 2.806737 2.768737 5.244526 5.444296 6.515098 6.802639 7.678552 7.819365 5.124854 6.448466 0.000000 4.188981 4.345627 4.146790 1.109365 2.179362 2.182390 2.780039 2.790354 5.240706 5.415560 6.527819 6.775111 7.685116 7.808521 4.725150 6.199100 1.779179 0.000000 5.190373 5.248175 2.728376 2.179386 1.109149 2.781568 2.176383 4.218298 4.066841 4.884491 4.988124 6.250072 6.328967 6.884380 5.570052 6.815817 3.094097 2.542822 0.000000 5.181556 5.980530 2.695543 2.179731 1.109627 2.812373 2.175332 4.222323 4.038275 4.873623 4.945889 6.236652 6.291044 6.858649 5.945765 7.081758 2.518041 3.094653 1.783664 0.000000 2.753945 2.832666 5.186533 2.182966 2.818395 1.106260 4.238178 2.164373 6.533505 7.162541 7.535696 8.563899 8.873606 9.346179 2.996460 4.264286 3.099087 2.521271 2.576687 3.179990 0.000000 2.699673 4.002112 5.160732 2.186235 2.795608 1.107516 4.243814 2.166288 6.517534 7.175444 7.499031 8.577344 8.845362 9.340325 3.607011 4.626426 2.550664 3.099800 3.092916 2.584358 1.785422 0.000000 6.594849 6.666285 2.125622 2.808319 2.177770 4.231815 1.112528 5.244310 2.851255 2.947860 4.190714 4.297144 5.221629 5.281969 7.117401 8.543945 3.165303 2.563420 2.514602 3.093057 4.405703 4.777621 0.000000 6.561885 7.234416 2.123964 2.778218 2.178865 4.232027 1.112688 5.214707 2.847696 2.945136 4.185683 4.293342 5.216025 5.276839 7.392704 8.738742 2.559497 3.073306 3.094371 2.540673 4.772166 4.453841 1.784966 0.000000 2.124212 2.441877 6.605408 2.830894 4.269630 2.190022 5.286500 1.105407 7.795485 8.008956 9.035716 9.366235 10.249375 10.413718 2.579684 4.035787 3.151948 2.619014 4.460478 4.803803 2.509654 3.094564 5.181717 5.442196 0.000000 2.056927 3.755836 6.588385 2.832562 4.258865 2.197298 5.291484 1.102681 7.783781 8.018649 9.008807 9.376144 10.227373 10.408203 3.284322 4.430476 2.598792 3.182209 4.789208 4.433612 3.097187 2.529631 5.504072 5.158250 1.812457 0.000000 7.469118 7.783424 1.019227 4.070697 2.543132 5.005470 2.138047 6.445162 2.079861 3.370412 2.609977 4.539496 4.010941 4.812283 8.015387 9.192373 4.489821 4.510538 2.547052 2.501122 5.034444 4.983217 2.875653 2.881069 6.784908 6.753167 0.000000 8.703970 9.000381 2.722603 4.857228 4.168570 6.374346 2.637128 7.289403 2.192993 1.094491 3.452310 2.171268 3.920195 3.445395 9.382125 10.806515 4.765921 4.715229 4.694112 4.698897 6.721826 6.755949 2.420255 2.421609 7.265140 7.292550 3.733178 0.000000 9.862895 10.106268 2.675680 6.416270 4.918430 7.404483 4.139143 8.837526 2.187992 3.449644 1.098076 3.915782 2.174911 3.448730 10.383415 11.530891 6.731093 6.759016 4.867717 4.814174 7.395749 7.337610 4.641412 4.636443 9.146004 9.105029 2.399153 4.363930 0.000000 11.186115 11.425162 4.628803 7.339097 6.558510 8.850142 5.018703 9.765033 3.448418 2.167220 3.914329 1.096641 3.432574 2.177356 11.852231 13.281514 7.207750 7.166937 6.985211 6.980464 9.162425 9.191741 4.800237 4.797479 9.707342 9.730509 5.497980 2.483248 5.012404 0.000000 12.113460 12.318717 4.608877 8.454676 7.064285 9.622998 5.949951 10.971429 3.451797 3.922278 2.165696 3.432784 1.096500 2.182154 12.663767 13.882513 8.635078 8.650284 7.110148 7.066141 9.673148 9.633336 6.223654 6.217596 11.185651 11.154875 4.707376 5.016688 2.491476 4.344415 0.000000 12.702870 12.909424 5.352242 8.848528 7.728409 10.242579 6.304856 11.384742 3.956496 3.453195 3.448393 2.185161 2.187740 1.094825 13.320663 14.672070 8.851050 8.838638 7.970614 7.945497 10.429250 10.425852 6.308124 6.302841 11.446121 11.442259 5.890287 4.347644 4.352727 2.516903 2.521672 0.000000 3.183236 2.764847 10.257050 6.761719 7.830900 5.360875 9.203064 4.474619 11.594539 12.107551 12.615063 13.502906 13.953421 14.380428 2.148524 1.103222 7.214564 6.829624 7.643019 8.023953 5.080743 5.600467 9.239676 9.535017 4.497879 5.091207 10.086734 11.514838 12.430037 13.979858 14.747182 15.453496 0.000000 2.433885 3.340590 9.671381 6.212711 7.227303 4.724511 8.663514 3.927905 11.037800 11.618677 12.022169 13.028537 13.383919 13.864553 2.170746 1.099268 6.512243 6.558384 7.196414 7.192916 4.692924 4.635583 8.906079 8.883612 4.383493 4.329312 9.450841 11.069586 11.794298 13.551750 14.155207 14.949475 1.804578 0.000000 3.098391 2.838844 9.436909 6.306420 7.091592 4.799356 8.569571 4.400481 10.814012 11.510956 11.694689 12.913595 13.073353 13.652643 2.148768 1.104528 6.884867 6.566179 6.785363 7.138323 4.353654 4.816841 8.742339 9.007322 4.699338 5.149412 9.110772 11.057591 11.378419 13.510733 13.781311 14.740971 1.776801 1.798885 0.000000 C13H19NO2 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 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,4,12,13,5,6,10,11,7,8,15,9,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:35OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s3;s9;s9;s10;s11;s12s13;s1s2;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3104074 0.1090097 0.1073043 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= 9045 NPrTT= 45543 LenC2= 7204 LenP2D= 23082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.703747739990 -710.697099213940 0.006648526050 -710.893203327041 -0.196104113101 -710.364598876933 0.528604450108 -711.014286032626 -0.649687155693 -711.051890931638 -0.037604899012 -711.055668255353 -0.003777323714 -711.055790008460 -0.000121753108 -711.055798589675 -0.000008581215 -711.055959403167 -0.000160813492 -711.055959414421 -0.000000011254 -711.055959541601 -0.000000127180 -711.055959583366 -0.000000041765 -711.055959601824 -0.000000018458 -711.055959602657 -0.000000000833 -711.055959602685 -0.000000000028 -711.055959602696 -0.000000000011 -711.055959603 17 7.074353384231e+02 -3.601934661607e+03 1.210579062303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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=198025117. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.21D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.07D+02 3.19D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.77D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 8.40D-05 1.14D-03. 57 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.29D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 9.04D-13 9.81D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.20D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.930 -8.048 139.386 3.643 -4.083 101.285 331.606 -16.472 263.835 12.582 -11.630 189.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.200S 2018-02-12T16:23:21.000+01:00 -18.80695 -18.76052 -14.00538 -10.03195 -9.95667 -9.93814 -9.93414 -9.90999 -9.90940 -9.90926 -9.90565 -9.89370 -9.89305 -9.89022 -9.88774 -9.88312 -1.00688 -0.92990 -0.85011 -0.75515 -0.73975 -0.70567 -0.68065 -0.66180 -0.64853 -0.61446 -0.57260 -0.54705 -0.52983 -0.52175 -0.50201 -0.46951 -0.45456 -0.43866 -0.43573 -0.42345 -0.41833 -0.41718 -0.39659 -0.38764 -0.37676 -0.37146 -0.36629 -0.36194 -0.36116 -0.34440 -0.33894 -0.33084 -0.31708 -0.31154 -0.30726 -0.30245 -0.29638 -0.29259 -0.28700 -0.25588 -0.24956 -0.22894 -0.21191 -0.15908 -0.04664 -0.02378 -0.00612 0.04161 0.06364 0.07395 0.08272 0.09415 0.10399 0.10997 0.11769 0.12145 0.12770 0.12943 0.13522 0.13940 0.14289 0.14440 0.15158 0.16087 0.16461 0.16814 0.16936 0.18219 0.18640 0.18831 0.19902 0.21026 0.21256 0.21788 0.22478 0.22652 0.24097 0.25297 0.25592 0.25831 0.26320 0.27045 0.27643 0.29036 0.29084 0.30139 0.30519 0.31417 0.31820 0.32665 0.33263 0.34343 0.34820 0.36051 0.36859 0.37185 0.38377 0.38540 0.39644 0.40782 0.41024 0.41498 0.41756 0.42633 0.43409 0.44227 0.44508 0.45438 0.47506 0.48100 0.48749 0.49539 0.50368 0.51839 0.52312 0.55631 0.58059 0.60847 0.62735 0.63499 0.63885 0.64696 0.66177 0.66588 0.71688 0.72181 0.76089 0.78689 0.81311 0.83577 0.85342 0.86356 0.87083 0.90614 0.91012 0.92452 0.93388 0.95137 0.97788 0.98441 0.98448 0.99211 1.00243 1.00431 1.02743 1.04890 1.05389 1.08826 1.11325 1.11583 1.13443 1.13597 1.15033 1.15520 1.18382 1.19354 1.23084 1.25419 1.30111 1.30922 1.33585 1.44671 1.49683 1.54796 1.63231 1.71283 22.29990 22.36260 22.47980 22.54372 22.56146 22.56998 22.59729 22.60226 22.64768 22.65104 22.66606 22.69012 22.78478 31.54952 41.50226 41.51838 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 34 35 O O N 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 H H H H H -0.256256 -0.249818 -0.433856 -0.355621 -0.453802 -0.372475 -0.344370 -0.321396 0.464198 -0.369101 -0.429158 -0.220937 -0.195503 -0.276966 0.291401 -0.757183 0.193011 0.202435 0.215106 0.208327 0.233247 0.207439 0.211854 0.209163 0.232113 0.224105 0.293739 0.236824 0.210665 0.215837 0.217537 0.222863 0.247741 0.252564 0.246272 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 O O N C C C C C C C C C C C C C -0.256256 -0.249818 -0.140116 0.039825 -0.030369 0.068211 0.076647 0.134822 0.464198 -0.132276 -0.218493 -0.005100 0.022034 -0.054103 0.291401 -0.010606 0.00000 -8.92896055e-01 2.25959098e-01 -7.47149247e-01 2.26930240e+02 -8.04819543e+00 1.39385756e+02 3.64323746e+00 -4.08337939e+00 1.01284609e+02 -39.6125 -15.8393 -4.7216 -0.0009 -0.0005 0.0008 3.6492 10.3369 20.4940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.5754 8.0814 20.3250 38.7455 44.4274 71.8862 81.2945 88.4743 122.3338 139.0795 160.9248 187.1338 225.4879 276.8786 283.3167 286.0083 353.2968 409.5224 417.1729 449.9494 506.0153 508.3576 579.1576 594.3864 614.4312 626.9593 690.3166 739.1494 753.1657 761.2898 785.8510 812.4825 825.7868 851.9556 867.6010 943.9732 952.3003 970.8673 973.3261 976.2275 1001.3240 1017.3177 1024.4271 1037.7154 1046.7722 1077.4926 1081.7118 1089.0537 1130.9337 1150.8466 1168.3674 1183.6662 1187.7023 1198.1730 1234.4382 1246.7959 1278.7005 1280.1500 1289.9828 1297.1643 1312.3372 1330.1283 1350.7986 1368.6177 1373.7613 1385.3848 1387.9165 1431.5646 1451.5374 1456.4530 1458.2690 1467.2198 1470.2962 1481.1768 1483.8382 1500.9445 1511.3068 1588.9586 1626.7539 1644.9807 2918.7812 2953.7098 2960.6341 2968.3005 2991.5098 3004.0876 3008.0037 3019.2161 3032.5437 3055.5922 3096.1253 3100.4219 3105.9626 3122.0406 3134.6214 3139.5625 3151.7112 3165.5988 3571.3077 1.0899 4.0143 4.8787 3.7487 5.1260 2.0098 3.5788 3.2889 1.8973 2.6275 4.3414 5.3071 3.6038 3.2693 2.3695 1.3750 3.8057 2.9242 3.4647 4.0489 2.6642 3.6252 3.4040 5.3453 6.4033 4.3779 1.8161 1.0742 1.7924 1.5350 1.9332 1.2689 4.9607 1.3203 1.5188 4.5889 1.3677 1.2973 1.2869 5.8393 1.9055 3.2718 2.8522 3.8467 1.6443 2.1829 1.7791 3.2946 3.3560 1.6722 1.0481 1.3504 1.1098 3.7066 1.2705 1.2609 1.4357 1.1154 1.0983 1.1186 1.4079 1.5355 1.4719 1.7847 1.3600 1.2504 2.9783 2.4081 1.0852 1.0790 1.0470 1.0681 1.0882 1.8422 1.1073 1.2404 2.0696 5.0847 6.2742 9.5566 1.0569 1.1030 1.0589 1.0588 1.0603 1.0990 1.0368 1.0581 1.1041 1.1037 1.0968 1.1081 1.0871 1.0858 1.0929 1.1013 1.0934 1.1006 1.0769 0.0010 0.0002 0.0012 0.0033 0.0060 0.0061 0.0139 0.0152 0.0167 0.0299 0.0662 0.1095 0.1080 0.1477 0.1121 0.0663 0.2799 0.2889 0.3553 0.4830 0.4019 0.5520 0.6727 1.1127 1.4243 1.0139 0.5099 0.3458 0.5991 0.5241 0.7034 0.4935 1.9931 0.5646 0.6736 2.4092 0.7308 0.7204 0.7183 3.2788 1.1256 1.9950 1.7636 2.4406 1.0615 1.4932 1.2265 2.3022 2.5290 1.3049 0.8430 1.1148 0.9224 3.1352 1.1407 1.1548 1.3831 1.0770 1.0768 1.1089 1.4286 1.6006 1.5823 1.9696 1.5122 1.4140 3.3802 2.9077 1.3472 1.3486 1.3118 1.3548 1.3860 2.3812 1.4364 1.6464 2.7851 7.5638 9.7825 15.2362 5.3048 5.6699 5.4687 5.4964 5.5906 5.8433 5.5269 5.6827 5.9821 6.0713 6.1945 6.2759 6.1787 6.2357 6.3269 6.3956 6.3993 6.4982 8.0927 1.8634 0.9711 0.6671 0.0247 0.7021 2.2863 1.4724 6.7507 2.7723 5.3466 1.4503 0.1350 0.3491 5.7466 38.8065 50.3144 7.9943 0.0928 5.8256 3.9276 14.8747 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