Gaussian 09 GINC-KIMIK2108 CBGUSER 000003821 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28109.inp" -scrdir="/scratch/" chk=000003821.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000003821 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 35 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 34.9688527 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 3 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 11 8 4 13 25 5 8 10 6 17 18 7 19 20 9 21 22 9 23 24 11 12 14 15 26 27 28 29 16 30 16 31 32 1.7261 1.2317 1.4737 1.4544 1.0199 1.5509 1.5414 1.5336 1.5321 1.0958 1.1006 1.5257 1.0902 1.0971 1.52 1.0958 1.0975 1.5178 1.0951 1.0953 1.3951 1.395 1.3948 1.3949 1.0809 1.0965 1.0932 1.0935 1.3949 1.0871 1.3949 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 3 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 9 9 21 2 2 4 7 7 7 8 8 23 4 4 11 1 1 10 10 10 15 3 3 3 27 27 28 11 11 16 12 12 16 14 14 15 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 13 13 13 14 14 14 15 15 15 16 16 16 13 25 25 5 8 10 8 10 10 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 4 9 9 8 23 24 23 24 24 11 12 12 10 14 14 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 110.7125 110.3091 109.285 106.2624 107.1114 109.4726 105.9341 116.2546 111.3153 113.1516 112.9562 109.8893 107.468 107.0731 105.8837 110.7443 114.734 108.5676 108.2522 108.606 105.6786 111.7013 109.9064 109.0181 109.8907 109.3142 106.8838 123.1485 120.3685 116.3864 110.5618 111.1754 109.8118 108.5372 108.9901 107.6885 121.6606 118.351 119.9883 121.3102 118.6877 120.0021 120.008 124.3875 115.3672 107.4955 113.6373 114.5852 105.482 105.2414 109.6157 119.9982 120.9062 119.0955 119.9949 120.0752 119.9177 120.0085 120.0075 119.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 13 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 10 10 10 3 3 5 5 10 10 3 3 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 4 4 12 12 4 4 11 11 1 1 10 10 10 10 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 10 5 8 10 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 2 9 2 9 2 9 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 14 1 14 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -66.7241 -179.6179 59.5675 54.3692 -58.5246 -179.3392 -175.2252 68.4491 -58.6525 63.0774 -53.2482 179.6502 -168.705 68.9062 -49.0839 -55.0003 -177.3892 64.6207 69.2168 -53.1721 -171.1622 -16.4664 167.1021 -129.5832 53.9853 103.1724 -73.2591 58.1545 -121.7697 178.5253 -1.3989 -60.0721 120.0037 58.3581 -64.5449 177.5106 -176.2437 60.8533 -57.0912 -62.866 174.231 56.2865 -55.3756 -177.6223 65.5354 71.21 -51.0366 -167.8789 -174.505 63.2484 -53.5939 52.4644 -68.1628 172.7658 174.7201 54.0928 -64.9786 -68.2741 171.0987 52.0273 129.1465 -108.6656 8.3548 -54.3162 67.8716 -175.108 0.0063 -179.9122 179.9293 0.0108 179.9189 5.7812 -0.0066 -174.1443 -179.9202 -0.0151 0.0003 179.9054 -0.0088 -178.734 174.6387 -4.0865 -0.0157 179.6964 -179.9225 -0.2104 0.0199 -179.6923 178.7472 -0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 8285 LenP2D= 27731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.24D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00538 0.00610 0.00737 0.00916 0.01159 0.01277 0.01583 0.01914 0.02107 0.02156 0.02157 0.02157 0.02158 0.02161 0.02197 0.02670 0.02832 0.03660 0.04053 0.04604 0.04719 0.05019 0.05558 0.05690 0.06244 0.06761 0.06955 0.07325 0.07594 0.08055 0.08123 0.08132 0.08365 0.08697 0.09283 0.09999 0.12158 0.12976 0.13903 0.14580 0.15854 0.15976 0.15994 0.16002 0.16031 0.16103 0.16374 0.17256 0.21174 0.21606 0.21989 0.22973 0.23510 0.24244 0.24864 0.26874 0.27543 0.28129 0.29124 0.29487 0.29704 0.30693 0.31527 0.33511 0.33800 0.34001 0.34047 0.34086 0.34170 0.34240 0.34375 0.34418 0.34466 0.34861 0.35144 0.35259 0.35279 0.35825 0.36196 0.39366 0.40159 0.42620 0.43968 0.44516 0.46212 0.46406 0.47185 0.55952 0.87768 RFO step: Lambda=-4.18272088D-07. 1 2 3 0.00170789 0.00000131 0.00000000 0.00000095 0.00000064 0.00000064 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.45533 2.38184 2.75859 2.75631 1.93751 3.00078 2.95045 2.92822 2.92486 2.09047 2.09465 2.92211 2.09132 2.09234 2.95281 2.08987 2.09341 2.86858 2.08886 2.08359 2.68296 2.68753 2.65940 2.66758 2.06746 2.08701 2.10979 2.09322 2.66956 2.06729 2.66588 2.06962 2.06911 2.11637 1.96959 2.07256 1.97856 1.87906 1.89600 1.75547 1.96139 1.99078 1.98905 1.91608 1.85198 1.93587 1.91260 1.85140 1.94559 1.92002 1.91021 1.90720 1.91462 1.86442 1.93383 1.93341 1.91710 1.91022 1.89628 1.87158 2.09868 2.14176 2.02243 1.87920 1.90789 1.93784 1.93065 1.90530 1.90310 2.14799 2.11364 2.01564 2.10748 2.02379 2.15191 2.13847 2.07802 2.06667 1.90211 2.00731 1.92925 1.87495 1.86795 1.87670 2.08485 2.08981 2.10851 2.09433 2.08942 2.09944 2.08104 2.09114 2.11100 -0.93542 -2.86108 1.25820 1.68324 -0.24242 -2.40633 -3.00206 1.17518 -0.95381 0.69218 -1.41376 2.74044 -3.01703 1.08266 -0.91083 -1.01619 3.08350 1.09000 1.10790 -1.07559 -3.06909 0.25838 -3.09261 -1.81632 1.11587 2.36367 -0.98732 1.27610 -1.74351 -2.80349 0.46009 -0.81971 2.44387 1.00486 -1.11368 3.12608 -3.10538 1.05926 -0.98416 -1.06710 3.09755 1.05412 -0.91384 -3.03741 1.18140 1.21214 -0.91143 -2.97581 -3.03249 1.12712 -0.93726 0.94099 -1.15718 3.02573 3.07812 0.97995 -1.12032 -1.16664 3.01838 0.91811 1.79808 -2.40138 -0.30726 -1.12843 0.95530 3.04942 0.09412 -3.04271 3.12003 -0.01680 3.03579 -0.09923 0.00741 -3.12762 -3.12303 0.01178 0.01401 -3.13436 0.00454 -3.13587 3.13960 -0.00080 -0.00101 3.13625 -3.13575 0.00151 -0.00787 3.13811 3.13253 -0.00468 0.00012 -0.00009 -0.00003 0.00011 0.00003 -0.00002 0.00016 -0.00013 0.00001 0.00003 0.00000 0.00005 0.00001 0.00004 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00005 0.00007 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00006 0.00005 0.00006 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00006 -0.00022 -0.00021 -0.00007 -0.00006 0.00006 -0.00003 0.00000 0.00006 -0.00002 0.00006 0.00005 -0.00001 0.00009 0.00002 0.00001 0.00007 0.00001 0.00003 0.00003 0.00002 0.00005 0.00007 0.00007 0.00002 0.00008 0.00004 0.00009 0.00002 0.00005 0.00002 0.00002 0.00011 0.00007 0.00031 -0.00008 0.00020 0.00003 0.00010 -0.00038 0.00015 -0.00009 -0.00005 -0.00008 0.00009 0.00013 -0.00001 -0.00003 -0.00009 -0.00002 0.00011 0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00001 -0.00003 -0.00005 -0.00008 -0.00006 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00006 -0.00007 0.00008 -0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00004 -0.00012 0.00008 0.00009 0.00001 -0.00011 0.00002 0.00008 -0.00008 0.00005 -0.00004 0.00000 -0.00004 -0.00002 0.00006 -0.00002 -0.00003 0.00004 0.00055 0.00035 0.00002 0.00162 0.00142 0.00109 -0.00054 -0.00065 -0.00046 -0.00161 -0.00171 -0.00152 -0.00042 -0.00044 -0.00036 -0.00016 -0.00018 -0.00010 -0.00010 -0.00012 -0.00004 0.00067 -0.00004 0.00063 -0.00008 0.00095 0.00024 0.00183 0.00101 0.00148 0.00066 0.00145 0.00063 0.00015 0.00010 0.00017 0.00010 0.00004 0.00011 0.00022 0.00016 0.00023 -0.00002 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0.00224 0.00165 0.00144 0.00084 -0.00023 -0.00042 -0.00043 -0.00026 -0.00045 -0.00046 -0.00015 -0.00034 -0.00035 0.00056 0.00026 0.00056 0.00072 0.00041 0.00072 0.00068 0.00038 0.00068 -0.00038 -0.00033 -0.00054 -0.00033 -0.00027 -0.00048 -0.00049 -0.00043 -0.00064 -0.00058 -0.00050 -0.00046 -0.00024 -0.00015 -0.00011 0.00007 -0.00029 0.00063 0.00028 0.00030 0.00045 -0.00024 -0.00009 -0.00048 -0.00041 -0.00014 -0.00008 0.00007 -0.00004 -0.00008 -0.00018 -0.00005 0.00012 -0.00011 0.00005 0.00008 -0.00008 0.00019 0.00002 3.45588 2.38170 2.75833 2.75661 1.93751 3.00073 2.95096 2.92796 2.92486 2.09058 2.09465 2.92228 2.09131 2.09244 2.95298 2.08997 2.09343 2.86867 2.08882 2.08360 2.68272 2.68769 2.65958 2.66757 2.06749 2.08705 2.10973 2.09321 2.66954 2.06729 2.66606 2.06966 2.06914 2.11667 1.97012 2.07258 1.97866 1.87974 1.89630 1.75531 1.96087 1.99037 1.98894 1.91623 1.85189 1.93571 1.91275 1.85149 1.94573 1.92004 1.91015 1.90727 1.91442 1.86446 1.93413 1.93319 1.91713 1.91042 1.89612 1.87144 2.09885 2.14173 2.02222 1.87899 1.90808 1.93785 1.93062 1.90527 1.90316 2.14791 2.11371 2.01571 2.10738 2.02376 2.15204 2.13835 2.07800 2.06682 1.90193 2.00709 1.92926 1.87505 1.86809 1.87689 2.08470 2.08977 2.10870 2.09438 2.08945 2.09935 2.08108 2.09122 2.11087 -0.93590 -2.86181 1.25736 1.68442 -0.24150 -2.40552 -3.00212 1.17529 -0.95379 0.69022 -1.41556 2.73855 -3.01818 1.08170 -0.91193 -1.01660 3.08328 1.08965 1.10668 -1.07663 -3.07026 0.25984 -3.09152 -1.81517 1.11666 2.36573 -0.98563 1.27835 -1.74185 -2.80125 0.46174 -0.81827 2.44471 1.00463 -1.11410 3.12565 -3.10564 1.05882 -0.98462 -1.06725 3.09721 1.05377 -0.91328 -3.03715 1.18196 1.21286 -0.91102 -2.97509 -3.03181 1.12750 -0.93657 0.94061 -1.15750 3.02520 3.07779 0.97968 -1.12081 -1.16712 3.01795 0.91746 1.79750 -2.40188 -0.30772 -1.12867 0.95515 3.04930 0.09419 -3.04300 3.12066 -0.01652 3.03610 -0.09878 0.00717 -3.12771 -3.12352 0.01137 0.01386 -3.13444 0.00460 -3.13590 3.13952 -0.00099 -0.00106 3.13637 -3.13587 0.00156 -0.00778 3.13803 3.13272 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.006523 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.603009e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 11 8 4 13 25 5 8 10 6 17 18 7 19 20 9 21 22 9 23 24 11 12 14 15 26 27 28 29 16 30 16 31 32 1.8285 1.2604 1.4598 1.4586 1.0253 1.5879 1.5613 1.5495 1.5478 1.1062 1.1084 1.5463 1.1067 1.1072 1.5626 1.1059 1.1078 1.518 1.1054 1.1026 1.4198 1.4222 1.4073 1.4116 1.0941 1.1044 1.1165 1.1077 1.4127 1.094 1.4107 1.0952 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 13 3 3 3 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 9 9 21 2 2 4 7 7 7 8 8 23 4 4 11 1 1 10 10 10 15 3 3 3 27 27 28 11 11 16 12 12 16 14 14 15 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 13 13 13 14 14 14 15 15 15 16 16 16 13 25 25 5 8 10 8 10 10 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 4 9 9 8 23 24 23 24 24 11 12 12 10 14 14 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 121.2591 112.8493 118.7492 113.3629 107.6621 108.633 100.5809 112.3791 114.0631 113.9643 109.7836 106.1105 110.917 109.5839 106.0772 111.4739 110.0093 109.4472 109.2747 109.6997 106.8236 110.8005 110.7764 109.8419 109.4476 108.6489 107.2339 120.2457 122.7138 115.8767 107.6702 109.3141 111.03 110.6181 109.1654 109.0394 123.0705 121.1027 115.4878 120.7497 115.9545 123.2954 122.5256 119.0617 118.4117 108.9828 115.0106 110.5381 107.4268 107.0254 107.5268 119.4529 119.7374 120.8086 119.9964 119.7147 120.2888 119.2348 119.8135 120.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 10 10 10 3 3 5 5 10 10 3 3 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 4 4 12 12 4 4 11 11 1 1 10 10 10 10 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 10 5 8 10 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 2 9 2 9 2 9 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 14 1 14 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -53.5955 -163.9276 72.0895 96.4425 -13.8897 -137.8726 -172.0055 67.3329 -54.649 39.659 -81.0026 157.0155 -172.8628 62.032 -52.1869 -58.2232 176.6716 62.4527 63.4782 -61.6269 -175.8459 14.8039 -177.1936 -104.0677 63.9348 135.4285 -56.569 73.1151 -99.8956 -160.6281 26.3611 -46.966 140.0232 57.5744 -63.809 179.1113 -177.9253 60.6913 -56.3884 -61.1401 177.4766 60.3969 -52.3589 -174.0306 67.6893 69.4506 -52.2211 -170.5011 -173.7491 64.5792 -53.7008 53.9147 -66.3014 173.3616 176.3632 56.1472 -64.1898 -66.8434 172.9405 52.6036 103.0224 -137.5887 -17.6046 -64.6544 54.7345 174.7186 5.3927 -174.3344 178.7647 -0.9625 173.9381 -5.6854 0.4244 -179.1992 -178.9367 0.675 0.8025 -179.5858 0.2599 -179.672 179.8858 -0.0461 -0.058 179.694 -179.6655 0.0865 -0.4507 179.8002 179.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915937 0.000000 3.041874 2.697443 0.000000 3.101707 2.443222 1.473730 0.000000 4.651566 3.495837 2.420217 1.550944 0.000000 5.444846 4.076081 3.805148 2.573165 1.532085 0.000000 5.438853 3.495222 4.256332 3.021422 2.516114 1.525677 0.000000 3.122781 1.231696 2.425819 1.541414 2.468604 2.902475 2.496953 0.000000 4.223038 2.389759 3.819187 2.599823 2.943971 2.520573 1.520046 1.517778 0.000000 2.725529 3.385589 2.455737 1.533598 2.619481 3.243414 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22401 0.97495 1.00866 1.09625 0.91901 1.80289 1.78446 1.80118 0.22655 0.22838 0.22728 0.93362 0.69582 0.90539 0.89229 0.56083 0.91075 1.13252 0.85912 0.97882 0.85281 1.04129 1.11659 1.22178 0.34277 0.21615 0.37945 1.15936 0.83085 0.83615 0.78683 1.00530 1.08403 0.96186 0.14289 0.31989 0.13656 1.17432 0.81376 0.72550 0.57541 0.87497 0.84899 0.86205 0.03389 -0.05101 -0.03126 1.17425 0.81410 0.72057 0.65966 0.90103 0.87534 0.90083 0.21189 0.12647 0.18663 1.17422 0.81417 0.72023 0.63695 0.91682 0.88863 0.88126 0.16194 0.14661 0.08110 1.17425 0.81424 0.72442 0.61205 0.89696 0.89662 0.88687 0.16445 0.14215 0.10693 1.17462 0.81367 0.78918 0.37420 0.72528 0.88101 0.85552 0.15081 0.03804 0.12577 1.17420 0.81411 0.72559 0.63387 0.91637 0.89556 0.89935 0.19022 0.10486 0.15272 1.17431 0.81377 0.74862 0.37788 0.87929 0.91249 0.82518 -0.12406 -0.25254 0.09774 1.17432 0.81376 0.73927 0.74065 0.94480 0.81699 0.84903 0.14153 -0.00018 0.20954 1.17432 0.81393 0.75252 0.53452 0.92329 0.91498 0.80808 0.07189 0.14902 0.23735 1.17419 0.81436 0.72997 0.70557 0.92083 0.94629 0.84889 0.19568 0.22860 0.13768 1.17435 0.81401 0.75309 0.50472 0.90436 0.92204 0.80752 0.05237 0.08082 0.21754 1.17435 0.81407 0.75220 0.52727 0.91003 0.92520 0.79767 0.03428 0.16225 0.19321 1.17438 0.81411 0.75586 0.52817 0.92931 0.90381 0.79166 0.14783 -0.00021 0.19005 0.51916 0.24433 0.51584 0.26365 0.52220 0.25085 0.51891 0.27014 0.51924 0.25819 0.51844 0.27305 0.51300 0.24461 0.51363 0.24387 0.51158 0.23808 0.52398 0.21488 0.51746 0.24550 0.52313 0.27840 0.51570 0.23704 0.51562 0.22774 0.52081 0.24339 0.51954 0.24295 -0.2293 4.7127 -1.7168 5.0209 -92.7423 -107.5918 -99.4053 2.5227 -4.8967 2.8790 7.1708 -7.6787 0.5079 2.5227 -4.8967 2.8790 -12.5506 61.0661 -8.8946 -10.2144 23.9290 3.8070 10.2128 8.7178 -12.5763 11.0200 -2049.7262 -1380.6996 -923.0916 -91.6929 -45.1172 -79.0840 26.8923 24.4760 43.8305 -588.9163 -516.4096 -379.5251 21.8913 -5.7448 -14.5372 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 0 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.367990 0.000000 3.464853 2.675196 0.000000 3.214613 2.451297 1.459782 0.000000 4.731297 3.261507 2.547744 1.587946 0.000000 5.225307 3.906406 3.920755 2.629392 1.547770 0.000000 4.990712 3.346679 4.388756 3.089991 2.557142 1.546315 0.000000 2.983750 1.260418 2.439607 1.561313 2.422762 2.887238 2.487134 0.000000 3.573731 2.441515 3.834913 2.609740 2.958998 2.559055 1.562562 1.517987 0.000000 2.830847 3.657883 2.444895 1.549550 2.606980 3.181254 3.774328 2.609929 3.145259 0.000000 1.828484 4.026137 3.187606 2.611087 3.930132 4.368274 4.619470 3.146390 3.582825 1.419762 0.000000 4.117290 4.938007 3.397228 2.588531 2.963075 3.342564 4.352999 3.834993 4.134437 1.422181 2.403350 0.000000 4.620697 4.070850 1.458577 2.543252 3.102253 4.599463 5.418587 3.817170 5.115137 3.152472 4.006764 3.581642 0.000000 2.752488 5.418916 4.435674 3.916411 5.079307 5.367986 5.712276 4.520078 4.747377 2.487940 1.407293 2.806430 4.997646 0.000000 4.620054 6.136962 4.586422 3.899716 4.364539 4.564720 5.501629 5.031731 5.186227 2.484782 2.793638 1.411624 4.652163 2.435652 0.000000 4.084444 6.343137 5.019180 4.427165 5.258135 5.452589 6.097018 5.314938 5.446920 2.881677 2.435404 2.444181 5.274538 1.412673 1.410724 0.000000 5.348862 4.219633 2.833540 2.221359 1.106227 2.200428 3.521975 3.418643 3.994144 2.869398 4.279961 2.756325 2.840409 5.257647 4.094736 5.185055 0.000000 5.241929 3.029515 2.702358 2.174180 1.108440 2.185024 2.808501 2.596127 3.302194 3.522561 4.748980 4.023107 3.255846 5.996818 5.433189 6.286188 1.769609 0.000000 5.123557 4.540887 4.283107 2.909835 2.189187 1.106680 2.178442 3.363257 2.870095 2.878625 3.984053 2.728038 4.886415 4.750608 3.749152 4.655431 2.546751 3.102012 0.000000 6.324230 4.749492 4.720710 3.575733 2.182348 1.107217 2.184328 3.865197 3.517159 4.177061 5.425678 4.114729 5.202549 6.369214 5.285756 6.312094 2.511116 2.517556 1.777627 0.000000 5.636569 4.310501 5.430931 4.070055 3.518837 2.197121 1.105911 3.451000 2.194387 4.493944 5.221187 4.917786 6.441765 6.150455 5.898523 6.454909 4.370512 3.841478 2.478916 2.564178 0.000000 5.577524 3.241074 4.608719 3.538219 2.866284 2.186580 1.107783 2.766311 2.185362 4.544017 5.422209 5.200301 5.630693 6.618285 6.440654 7.067181 3.853374 2.670373 3.091537 2.481114 1.782177 0.000000 3.238078 3.242682 4.149608 2.840174 3.365718 2.846493 2.192258 2.169764 1.105375 2.781502 2.984572 3.662890 5.355308 3.942384 4.489052 4.609154 4.243717 3.989191 2.714988 3.868100 2.497396 3.093940 0.000000 3.888562 2.581333 4.585725 3.540104 3.944170 3.520070 2.212197 2.149169 1.102586 4.118789 4.322375 5.188527 5.953733 5.453139 6.176301 6.292947 5.017436 4.092410 3.886921 4.360961 2.573791 2.489229 1.797977 0.000000 3.596918 2.133353 1.025285 2.084353 3.084649 4.392621 4.573856 2.411091 3.923627 3.262380 3.808323 4.353629 2.148771 5.121952 5.541820 5.869464 3.557336 2.912339 4.915621 5.167604 5.647870 4.594996 4.427827 4.465574 0.000000 5.001593 5.193308 3.574858 2.781127 2.558578 2.949154 4.252486 4.116819 4.409642 2.175121 3.403668 1.094054 3.528989 3.900245 2.158539 3.424363 2.034166 3.595270 2.428626 3.481384 4.830289 5.002850 4.124990 5.508818 4.536243 0.000000 4.973565 4.526227 2.096453 3.443995 4.135593 5.648183 6.357202 4.521200 5.928131 4.023986 4.628624 4.533848 1.104400 5.559142 5.471749 5.935239 3.919024 4.143168 5.965013 6.253495 7.406659 6.492858 6.197805 6.666316 2.407027 4.570951 0.000000 5.551756 4.468299 2.179650 2.972130 2.939232 4.453009 5.417366 4.220847 5.424691 3.778586 4.853869 3.987848 1.116453 5.856213 5.145626 5.982862 2.462597 2.895772 4.867145 4.831966 6.437605 5.506622 5.778232 6.289890 2.724283 3.619386 1.790170 0.000000 4.637345 4.764423 2.118502 2.814188 3.399254 4.743342 5.717235 4.273689 5.404575 2.852355 3.661935 2.940901 1.107686 4.400403 3.803195 4.462155 2.937861 3.856013 4.781838 5.369006 6.649781 6.113681 5.427279 6.331738 3.012951 2.962510 1.778492 1.793959 0.000000 2.836468 5.942843 5.191058 4.778636 6.047465 6.312877 6.486187 5.170676 5.362332 3.466149 2.168991 3.900170 5.817596 1.093965 3.434757 2.185278 6.295374 6.910665 5.716388 7.344655 6.875520 7.375028 4.529305 5.906552 5.755049 4.994082 6.248616 6.752213 5.265828 0.000000 5.715135 7.086712 5.424937 4.760169 4.958807 5.067784 6.159880 5.961313 6.051248 3.466641 3.888703 2.173659 5.285410 3.432789 1.095197 2.179011 4.502509 6.028442 4.187770 5.610947 6.476586 7.096390 5.367156 7.070687 6.417375 2.475074 6.112716 5.629227 4.359686 4.349025 0.000000 4.927066 7.399946 6.070006 5.521693 6.320607 6.446882 7.088117 6.381692 6.443124 3.976570 3.427792 3.442749 6.244094 2.175441 2.185828 1.094925 6.194249 7.361694 5.580455 7.262896 7.360690 8.089046 5.541298 7.246763 6.916379 4.333552 6.842933 6.954209 5.363245 2.517365 2.526238 0.000000 0.6068254 0.4346675 0.3887369 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 8253 LenP2D= 27505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.68110029064 -1093.72445367199 -0.043353381349 -1093.94005229926 -0.215598627277 -1093.95340219179 -0.013349892527 -1094.02815589051 -0.074753698716 -1094.02988503896 -0.001729148449 -1094.03019932132 -0.000314282359 -1094.03025174551 -0.000052424191 -1094.03025454421 -0.000002798700 -1094.03026253243 -0.000007988227 -1094.03026305442 -0.000000521984 -1094.03026290113 0.000000153284 -1094.03026337484 -0.000000473705 -1094.03026340077 -0.000000025934 -1094.03026340325 -0.000000002476 -1094.03026340335 -0.000000000105 -1094.03026340333 0.000000000023 -1094.03026340332 0.000000000011 -1094.03026340 18 1.090636850036e+03 -5.151011780089e+03 1.675574381371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02205254e-02 1.85412541e+00 -6.75458994e-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 17 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 0.000283335 -0.038584714 0.012292416 0.016237929 -0.031709913 0.000408293 -0.018037608 -0.000571611 -0.000658673 0.015885729 -0.011762201 -0.014647700 -0.005466265 0.026295651 0.012309040 0.014698025 0.005619601 -0.000796983 0.005006876 0.009667383 -0.000513014 -0.009653750 0.022548219 0.017455425 0.001817865 -0.004820533 0.000746644 0.036246803 0.004847816 -0.007504703 -0.009973473 0.018092794 -0.000817695 -0.017052819 0.009425227 -0.004108183 -0.002458074 -0.021206898 -0.019315110 -0.011692987 -0.003540325 0.004773814 -0.005260855 0.009171527 -0.002326225 -0.009109107 0.004005175 0.003333000 -0.006269593 -0.002999009 -0.005470019 0.002755018 -0.006552635 0.000360313 -0.009409054 0.001338158 0.000480025 0.004263077 0.005617342 -0.004065812 0.002643336 0.005080986 0.004434131 0.006610056 -0.003078256 -0.000997183 -0.006874162 0.005278288 0.002585692 0.000536995 -0.004971913 0.004383698 0.006762568 -0.008201478 0.004560689 0.009828410 -0.000439091 -0.001831293 -0.001493506 -0.006152607 -0.004821775 0.001147347 0.012559967 -0.009240790 -0.002881929 0.003649070 0.006374276 -0.001219968 -0.005461508 0.002103832 -0.001838747 0.005927631 -0.001499211 -0.006031472 0.000927859 0.002013082 0.038584714 0.010557387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.06747868466 -1094.06750817397 -0.000029489311 -1094.06750796336 0.000000210613 -1094.06750845250 -0.000000489139 -1094.06750850197 -0.000000049475 -1094.06750851636 -0.000000014389 -1094.06750851769 -0.000000001330 -1094.06750851773 -0.000000000040 -1094.06750851775 -0.000000000018 -1094.06750852 9 1.089505421524e+03 -5.101786608506e+03 1.651538503194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22400 0.97502 1.00934 1.09078 0.93229 1.80068 1.78803 1.79866 0.22720 0.22859 0.22774 0.89915 0.73431 0.86998 0.90596 0.69065 0.88952 1.13253 0.85914 0.97597 0.86762 1.07712 1.05184 1.24079 0.33761 0.24419 0.41347 1.15912 0.83124 0.80625 0.75887 1.16674 0.98618 0.95168 0.38339 0.22247 0.13361 1.17438 0.81383 0.72481 0.58435 0.85988 0.84812 0.84963 0.03341 -0.04505 0.01194 1.17431 0.81412 0.72059 0.67479 0.89717 0.86121 0.89121 0.21982 0.10382 0.16237 1.17428 0.81423 0.72062 0.64387 0.91275 0.88312 0.86608 0.15298 0.15040 0.07395 1.17432 0.81425 0.72423 0.63690 0.89189 0.86968 0.88519 0.16683 0.12316 0.12885 1.17470 0.81368 0.79161 0.38437 0.75829 0.81560 0.85159 0.12994 0.06934 0.10915 1.17425 0.81415 0.72464 0.65843 0.91900 0.87870 0.88966 0.18631 0.10807 0.13943 1.17440 0.81384 0.75304 0.39499 0.88646 0.86738 0.82454 -0.10436 -0.21191 -0.03553 1.17449 0.81374 0.73963 0.78371 0.91557 0.76796 0.84766 0.11958 0.05274 0.16262 1.17437 0.81400 0.75143 0.55286 0.90993 0.87152 0.83807 0.06653 0.16524 0.24587 1.17425 0.81445 0.72970 0.69833 0.92065 0.94566 0.81758 0.20188 0.23034 0.11429 1.17438 0.81405 0.75350 0.52502 0.88677 0.88262 0.84854 0.03569 0.11652 0.20176 1.17439 0.81411 0.75225 0.53855 0.89841 0.88291 0.83061 0.04970 0.17631 0.14833 1.17441 0.81415 0.75527 0.54161 0.91830 0.86096 0.82574 0.15504 0.06722 0.12702 0.51598 0.26687 0.51120 0.25308 0.51395 0.26466 0.51300 0.28145 0.51423 0.26559 0.51292 0.27066 0.50950 0.25037 0.50991 0.25623 0.48677 0.20104 0.51831 0.23568 0.51237 0.26230 0.51346 0.28822 0.51290 0.25230 0.51177 0.23234 0.51579 0.25279 0.51488 0.24902 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 Cl 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 -0.035741 -0.200273 -0.399544 0.144698 -0.519416 -0.392280 -0.415308 0.101732 -0.492638 0.637135 -0.377696 -0.389824 -0.647134 -0.238854 -0.265586 -0.239721 0.217152 0.235715 0.221389 0.205543 0.220186 0.216420 0.240128 0.233865 0.312190 0.246009 0.225332 0.198321 0.234793 0.255890 0.231418 0.236098 0.00000 -4.24165737e-01 1.63543018e+00 -4.21961825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0781 4.1568 -1.0725 4.4263 -97.3528 -105.2939 -97.8798 3.6333 -2.4012 1.1756 2.8227 -5.1184 2.2957 3.6333 -2.4012 1.1756 -43.2580 29.5469 -21.7138 -14.0589 34.5417 6.4375 2.1127 1.4477 -19.7458 9.0318 -2142.1196 -1240.7130 -1147.5777 15.7630 -17.1000 12.4430 55.5553 54.0227 63.7162 -591.2363 -552.7156 -379.7595 15.8022 16.9208 9.0309 0 -1094.0675085 6.259E-9 5.012E-5 2.0986394,-3.8054234,1.706784,2.701272,-1.7852432,0.8740149 C01 [X(C13H16Cl1N1O1)] -0.4241657 1.6354302 -0.4219618 @ 0.000072774 -0.000081333 0.000062225 -0.000009150 0.000089979 0.000023806 0.000012023 0.000106867 0.000088907 -0.000123070 -0.000082586 -0.000113086 -0.000013610 0.000005878 -0.000001633 -0.000070223 0.000008632 -0.000011955 0.000013955 -0.000011804 -0.000005968 0.000096070 -0.000116721 0.000086025 -0.000029463 -0.000039540 0.000078893 0.000041457 -0.000102100 0.000024088 0.000074177 0.000117930 -0.000122090 0.000029017 0.000084336 -0.000033335 -0.000048211 0.000070267 -0.000164268 -0.000081639 0.000005513 0.000040036 0.000038980 0.000018584 -0.000026379 -0.000012712 -0.000052343 0.000041915 -0.000025821 0.000036631 -0.000011920 -0.000004617 -0.000017147 0.000015460 -0.000002187 0.000003591 0.000007584 0.000032222 0.000021636 -0.000009251 0.000011831 0.000027520 0.000009508 0.000011173 -0.000011563 0.000011985 -0.000007264 -0.000010759 -0.000015031 0.000007967 -0.000017113 -0.000007965 -0.000003798 -0.000036823 -0.000019722 0.000006703 0.000000050 0.000002385 -0.000009073 -0.000027169 -0.000004695 0.000004099 -0.000005866 0.000021911 0.000008496 -0.000005818 0.000022622 0.000010254 -0.000012157 -0.000000289 -0.000019794 0.000014151 0.000012766 -0.000010567 0.000019276 -0.000002529 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000003821 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29349.inp" -scrdir="/scratch/" chk=000003821-Freq.chk nprocshared=8 mem=21GB #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 000003821 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 35 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 34.9688527 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 3 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 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| 0.000676 0.000123 0.027535 0.009459 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.519722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.6751964486 200 460 200 63 63 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 32 32 32 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 0 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.367990 0.000000 3.464853 2.675196 0.000000 3.214613 2.451296 1.459781 0.000000 4.731296 3.261506 2.547744 1.587946 0.000000 5.225307 3.906406 3.920755 2.629392 1.547770 0.000000 4.990711 3.346679 4.388755 3.089991 2.557142 1.546315 0.000000 2.983751 1.260417 2.439607 1.561313 2.422762 2.887238 2.487133 0.000000 3.573730 2.441515 3.834913 2.609740 2.958998 2.559055 1.562562 1.517988 0.000000 2.830847 3.657882 2.444895 1.549550 2.606979 3.181254 3.774328 2.609929 3.145259 0.000000 1.828483 4.026137 3.187607 2.611087 3.930132 4.368273 4.619469 3.146391 3.582824 1.419762 0.000000 4.117289 4.938006 3.397228 2.588531 2.963075 3.342564 4.352998 3.834993 4.134436 1.422181 2.403349 0.000000 4.620696 4.070850 1.458576 2.543252 3.102253 4.599463 5.418587 3.817169 5.115137 3.152472 4.006764 3.581643 0.000000 2.752488 5.418917 4.435675 3.916412 5.079307 5.367985 5.712276 4.520079 4.747376 2.487940 1.407293 2.806429 4.997646 0.000000 4.620054 6.136963 4.586422 3.899717 4.364539 4.564720 5.501629 5.031732 5.186227 2.484782 2.793639 1.411624 4.652163 2.435652 0.000000 4.084444 6.343137 5.019180 4.427166 5.258135 5.452589 6.097018 5.314938 5.446920 2.881678 2.435404 2.444182 5.274538 1.412673 1.410725 0.000000 5.348862 4.219633 2.833540 2.221359 1.106227 2.200428 3.521975 3.418644 3.994145 2.869398 4.279961 2.756325 2.840409 5.257647 4.094735 5.185055 0.000000 5.241929 3.029515 2.702358 2.174180 1.108440 2.185024 2.808501 2.596128 3.302195 3.522561 4.748980 4.023107 3.255846 5.996818 5.433190 6.286189 1.769609 0.000000 5.123557 4.540888 4.283107 2.909836 2.189187 1.106680 2.178442 3.363257 2.870095 2.878625 3.984053 2.728037 4.886415 4.750607 3.749153 4.655431 2.546751 3.102013 0.000000 6.324230 4.749492 4.720710 3.575734 2.182349 1.107217 2.184328 3.865198 3.517159 4.177061 5.425678 4.114729 5.202550 6.369214 5.285757 6.312094 2.511116 2.517557 1.777627 0.000000 5.636569 4.310501 5.430930 4.070055 3.518837 2.197121 1.105911 3.451000 2.194387 4.493944 5.221186 4.917785 6.441765 6.150455 5.898523 6.454909 4.370512 3.841478 2.478916 2.564177 0.000000 5.577524 3.241073 4.608718 3.538219 2.866284 2.186580 1.107783 2.766311 2.185362 4.544017 5.422208 5.200301 5.630693 6.618285 6.440655 7.067182 3.853374 2.670373 3.091537 2.481115 1.782177 0.000000 3.238078 3.242682 4.149608 2.840175 3.365718 2.846493 2.192258 2.169764 1.105375 2.781502 2.984572 3.662890 5.355308 3.942385 4.489052 4.609155 4.243717 3.989192 2.714988 3.868100 2.497396 3.093940 0.000000 3.888562 2.581334 4.585725 3.540104 3.944170 3.520070 2.212197 2.149170 1.102586 4.118789 4.322375 5.188527 5.953733 5.453140 6.176302 6.292947 5.017437 4.092410 3.886921 4.360961 2.573790 2.489229 1.797977 0.000000 3.596918 2.133353 1.025286 2.084353 3.084649 4.392621 4.573856 2.411091 3.923627 3.262380 3.808323 4.353629 2.148771 5.121952 5.541820 5.869465 3.557336 2.912340 4.915622 5.167605 5.647870 4.594996 4.427828 4.465575 0.000000 5.001592 5.193308 3.574858 2.781128 2.558578 2.949154 4.252486 4.116819 4.409642 2.175121 3.403668 1.094054 3.528990 3.900245 2.158540 3.424364 2.034166 3.595270 2.428626 3.481384 4.830288 5.002850 4.124991 5.508818 4.536244 0.000000 4.973565 4.526227 2.096453 3.443995 4.135593 5.648182 6.357201 4.521200 5.928131 4.023986 4.628625 4.533848 1.104399 5.559143 5.471749 5.935239 3.919023 4.143168 5.965013 6.253495 7.406658 6.492858 6.197805 6.666316 2.407028 4.570951 0.000000 5.551756 4.468299 2.179649 2.972129 2.939232 4.453009 5.417366 4.220847 5.424691 3.778586 4.853869 3.987848 1.116453 5.856213 5.145626 5.982862 2.462597 2.895772 4.867145 4.831966 6.437604 5.506622 5.778232 6.289890 2.724283 3.619386 1.790169 0.000000 4.637344 4.764423 2.118502 2.814188 3.399255 4.743342 5.717235 4.273689 5.404575 2.852355 3.661936 2.940902 1.107686 4.400403 3.803195 4.462155 2.937862 3.856014 4.781839 5.369007 6.649781 6.113681 5.427279 6.331739 3.012952 2.962511 1.778492 1.793960 0.000000 2.836467 5.942843 5.191058 4.778636 6.047465 6.312877 6.486186 5.170676 5.362332 3.466150 2.168992 3.900171 5.817596 1.093966 3.434758 2.185278 6.295374 6.910665 5.716388 7.344656 6.875520 7.375028 4.529306 5.906552 5.755049 4.994082 6.248616 6.752213 5.265828 0.000000 5.715134 7.086712 5.424937 4.760170 4.958807 5.067784 6.159880 5.961314 6.051248 3.466642 3.888703 2.173659 5.285410 3.432789 1.095197 2.179011 4.502509 6.028443 4.187770 5.610947 6.476586 7.096391 5.367156 7.070687 6.417375 2.475074 6.112717 5.629227 4.359686 4.349026 0.000000 4.927066 7.399946 6.070007 5.521693 6.320607 6.446882 7.088117 6.381693 6.443124 3.976571 3.427792 3.442749 6.244094 2.175442 2.185828 1.094925 6.194249 7.361694 5.580455 7.262896 7.360690 8.089046 5.541299 7.246763 6.916380 4.333552 6.842934 6.954209 5.363245 2.517366 2.526238 0.000000 C13H16ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6068254 0.4346675 0.3887369 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= 8778 NPrTT= 43748 LenC2= 8253 LenP2D= 27505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.73756899278 -1093.70181712040 0.035751872374 -1093.95436997206 -0.252552851655 -1094.00673524936 -0.052365277300 -1094.06181669188 -0.055081442523 -1094.06685268507 -0.005035993188 -1094.06729948237 -0.000446797303 -1094.06734852090 -0.000049038524 -1094.06736344821 -0.000014927310 -1094.06747603136 -0.000112583149 -1094.06747587619 0.000000155169 -1094.06747643372 -0.000000557536 -1094.06747659441 -0.000000160685 -1094.06747665819 -0.000000063779 -1094.06747666169 -0.000000003506 -1094.06747666187 -0.000000000176 -1094.06747666185 0.000000000016 -1094.06747666188 -0.000000000031 -1094.06747666 18 1.089505615139e+03 -5.101786628680e+03 1.651538340431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 2818572288 MDV= 2616415493 LenX= 2616415493 LenY= 2616375052 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084705. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 2.84D+02 7.20D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 5.51D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 2.63D-01 7.13D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.15D-04 8.91D-04. 62 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.46D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.83D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 9.12D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.978 10.182 160.188 11.416 1.580 125.022 299.666 35.610 331.915 42.888 10.350 198.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.800S 2017-04-12T05:26:47.000+02:00 -100.70128 -18.75649 -13.97109 -9.98812 -9.96821 -9.95647 -9.93357 -9.92131 -9.91995 -9.91807 -9.91721 -9.90888 -9.90780 -9.90692 -9.90351 -9.90309 -9.18037 -7.00592 -6.99265 -6.99199 -0.95425 -0.83014 -0.80403 -0.76091 -0.75161 -0.70242 -0.67357 -0.67193 -0.65311 -0.60279 -0.56972 -0.55118 -0.53356 -0.53211 -0.49300 -0.45930 -0.44424 -0.43683 -0.42120 -0.41180 -0.40496 -0.39548 -0.38729 -0.38204 -0.37365 -0.36869 -0.35281 -0.35082 -0.34397 -0.34023 -0.33150 -0.32349 -0.31611 -0.31213 -0.29858 -0.29180 -0.28910 -0.28162 -0.26256 -0.23935 -0.22317 -0.20176 -0.15896 -0.06407 -0.05163 -0.04942 -0.01262 0.07331 0.08071 0.09102 0.09218 0.10283 0.10983 0.11354 0.11852 0.12791 0.12931 0.13713 0.14016 0.14208 0.15600 0.16252 0.16535 0.17206 0.17887 0.18381 0.18801 0.19460 0.20267 0.21021 0.21565 0.21859 0.22443 0.24129 0.25438 0.25602 0.25737 0.26140 0.27893 0.28025 0.29215 0.29748 0.30934 0.32811 0.33340 0.34022 0.35172 0.36092 0.36301 0.37025 0.38003 0.38548 0.38965 0.39700 0.40366 0.40709 0.41440 0.43120 0.44572 0.44800 0.45821 0.47377 0.47767 0.48636 0.49157 0.50991 0.51762 0.54030 0.54199 0.55316 0.56160 0.57726 0.59382 0.60243 0.61000 0.64927 0.65335 0.68983 0.71342 0.72720 0.74524 0.75900 0.76971 0.78897 0.82966 0.83931 0.86500 0.87214 0.89450 0.91119 0.92498 0.94025 0.95246 0.96265 0.98438 0.99626 1.01902 1.03627 1.05371 1.06249 1.09295 1.09576 1.10721 1.11494 1.13478 1.14438 1.16447 1.17191 1.19084 1.20251 1.22165 1.24114 1.28241 1.30900 1.34014 1.40115 1.44227 1.50579 1.56117 1.74659 5.90325 5.92003 5.98102 8.89762 22.30697 22.47514 22.54194 22.56223 22.56425 22.56947 22.62042 22.65437 22.65910 22.67529 22.68304 22.70368 22.77700 31.56935 41.55940 217.80987 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 Cl 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 -0.035868 -0.200240 -0.399539 0.144507 -0.519264 -0.392171 -0.415363 0.101596 -0.492509 0.636822 -0.377185 -0.389776 -0.646977 -0.238993 -0.265611 -0.239669 0.217128 0.235742 0.221337 0.205523 0.220152 0.216415 0.240091 0.233875 0.312169 0.246000 0.225307 0.198305 0.234777 0.255917 0.231418 0.236084 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 Cl O N C C C C C C C C C C C C C -0.035868 -0.200240 -0.087370 0.144507 -0.066394 0.034689 0.021205 0.101596 -0.018543 0.636822 -0.377185 -0.143776 0.011413 0.016924 -0.034193 -0.003585 0.00000 -4.09486952e-01 -1.62666420e+00 -4.68208982e-01 1.71977925e+02 1.01815634e+01 1.60188004e+02 1.14160998e+01 1.57968083e+00 1.25022118e+02 -13.9055 -4.9121 -0.0012 -0.0011 0.0008 5.4469 47.3405 75.5113 91.7868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2604 75.4916 91.7659 132.9832 139.8911 151.2876 164.0000 165.9849 197.2133 233.1775 265.6693 308.7679 332.9510 341.2055 372.3385 392.4340 405.3076 433.0981 463.2960 470.7667 490.4708 529.0825 574.7893 594.0700 646.9016 691.7265 701.6107 738.5432 761.1717 795.3155 843.2308 853.2384 871.7728 890.9158 916.4193 944.5659 954.0738 984.9433 996.1931 1019.1808 1037.4020 1040.4273 1070.7368 1085.7130 1109.3730 1114.5565 1124.4005 1130.0994 1160.0556 1174.6291 1186.2986 1214.9118 1225.7778 1243.4531 1251.6163 1275.3005 1295.6052 1318.6804 1334.4596 1341.2026 1361.9593 1418.6153 1438.6076 1444.6824 1452.2195 1457.2088 1467.1717 1469.8346 1472.1204 1484.0455 1499.6047 1568.9546 1597.5650 1618.6008 2881.6465 2982.3969 2985.8130 2990.3657 2995.2076 3009.8201 3035.4104 3042.0652 3056.6254 3066.7581 3091.5742 3133.5111 3148.7836 3160.6933 3174.2404 3490.3102 6.6802 3.7454 2.8724 3.9300 7.6179 3.2686 2.8396 2.4226 1.7023 2.7611 3.4313 6.7463 3.3745 3.5071 3.1868 2.7806 3.0312 5.0964 2.8891 2.0586 3.4498 1.9785 3.5535 3.2953 5.6100 2.9427 5.1378 3.6109 1.3015 1.6635 2.3954 2.2659 1.5712 2.0587 2.1229 1.5882 1.7254 1.3310 2.7903 5.2715 2.6786 2.7781 1.7552 1.9381 1.9703 1.2617 1.3798 1.5412 2.2467 1.0743 3.1598 1.8751 2.1943 1.3422 1.4872 1.6891 1.2908 1.4188 1.4260 1.4323 8.2330 2.0953 1.1403 1.4102 1.1144 2.0248 1.0874 1.0895 1.0841 1.1028 1.0488 5.7552 7.0012 8.2592 1.0550 1.0596 1.0604 1.0644 1.0785 1.0619 1.0990 1.1007 1.1022 1.0966 1.1028 1.0853 1.0896 1.0945 1.1000 1.0757 0.0088 0.0126 0.0143 0.0409 0.0878 0.0441 0.0450 0.0393 0.0390 0.0885 0.1427 0.3789 0.2204 0.2406 0.2603 0.2523 0.2934 0.5632 0.3654 0.2688 0.4890 0.3263 0.6917 0.6852 1.3832 0.8296 1.4901 1.1604 0.4443 0.6200 1.0035 0.9719 0.7036 0.9627 1.0504 0.8349 0.9254 0.7607 1.6315 3.2261 1.6985 1.7718 1.1856 1.3460 1.4287 0.9234 1.0278 1.1597 1.7814 0.8733 2.6200 1.6307 1.9426 1.2227 1.3727 1.6186 1.2766 1.4536 1.4962 1.5180 8.9978 2.4844 1.3905 1.7342 1.3847 2.5333 1.3792 1.3868 1.3842 1.4310 1.3896 8.3470 10.5279 12.7488 5.1616 5.5529 5.5697 5.6078 5.7007 5.6680 5.9661 6.0017 6.0674 6.0764 6.2101 6.2786 6.3653 6.4419 6.5300 7.7208 0.0566 0.5500 4.4552 0.9589 0.7001 0.1196 0.9959 2.3515 1.5440 1.7284 1.5540 8.3068 3.1003 11.3622 4.8062 0.0919 16.3057 14.2016 9.2869 15.8168 18.7296 18.2456 22.3427 1.7109 6.4160 9.9429 25.0489 13.0013 63.2124 15.6614 8.5164 0.7674 0.0276 12.4199 8.7498 1.7894 5.0774 0.1618 18.7290 34.4671 5.7378 17.2598 15.5266 1.2805 25.2453 1.9540 3.7137 2.1056 11.4156 1.1052 33.5589 14.3545 13.9162 3.1310 14.7168 15.4284 13.1898 3.8567 1.1886 0.8077 4.9859 18.0409 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