Gaussian 09 GINC-KIMIK2032 CBGUSER 000226649 EM64L-G09RevD.01 8-Jan-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 222.1326999999999 0 1 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14611.inp" -scrdir="/scratch/" chk=000226649.chk nprocshared=4 mem=7500MB #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 000226649 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 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 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 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 32 17 10 15 28 7 8 9 10 11 18 19 12 20 21 14 22 23 13 15 24 25 16 26 27 16 29 17 30 31 1.2328 1.2304 1.3557 0.9809 1.2245 1.3805 1.3787 1.0171 1.5417 1.5465 1.5455 1.5175 1.521 1.0942 1.1004 1.5241 1.101 1.0937 1.5148 1.0981 1.0978 1.3431 1.5118 1.0948 1.0962 1.5111 1.0959 1.0945 1.4842 1.0856 1.5084 1.093 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 15 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 6 6 6 14 14 22 5 5 6 7 7 7 15 15 24 8 8 8 16 16 26 10 10 16 9 9 9 17 17 30 1 1 5 2 2 12 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 32 15 28 28 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 14 22 23 22 23 23 6 13 13 15 24 25 24 25 25 16 26 27 26 27 27 16 29 29 17 30 31 30 31 31 5 11 11 12 13 13 4 14 14 111.9352 126.9799 116.6966 116.2924 108.4128 110.3153 109.1318 109.8784 109.6899 109.3941 111.8372 113.0243 108.7575 110.4384 107.5107 104.8757 112.7845 108.336 113.2451 107.086 110.3638 104.4771 111.9574 110.5996 110.8442 109.2985 109.5124 104.3484 118.1792 118.9801 122.8193 112.5227 111.4682 109.0236 108.3114 108.0073 107.3191 111.9588 108.8777 111.2959 108.1522 108.4492 107.9805 121.3432 122.0186 116.6361 112.0904 111.8153 111.7125 105.7545 105.5936 109.5247 122.2752 120.498 117.2049 121.2972 119.4758 119.2026 123.2795 112.9071 123.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 32 32 15 15 28 28 10 10 28 28 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 6 6 7 7 24 24 25 25 8 8 26 26 27 27 10 10 29 29 9 9 30 30 31 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 14 6 13 6 13 1 11 1 11 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 14 22 23 14 22 23 14 22 23 5 13 5 13 5 13 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 17 30 31 17 30 31 17 30 31 16 29 16 29 1 5 1 5 1 5 2 13 2 13 2 13 2 12 2 12 3 4 3 4 3 4 -0.4668 -179.2244 -5.2788 173.0887 176.8375 -4.795 178.6655 0.3605 -3.4434 178.2516 -173.699 60.917 -55.1175 65.9438 -59.4402 -175.4746 -54.2694 -179.6534 64.3122 171.1906 52.8359 -62.5673 -68.1809 173.4645 58.0613 52.112 -66.2427 178.3541 59.3477 -178.4973 -63.2582 -60.1251 62.0299 177.269 179.4029 -58.4421 56.797 31.8135 -146.4871 150.4486 -27.852 -88.9644 92.7349 51.0241 -70.8842 170.8241 177.8221 55.9139 -62.3778 -68.2957 169.7961 51.5044 -49.5453 -169.075 72.0146 69.5379 -49.9918 -168.9022 -177.3169 63.1533 -55.757 179.1711 -62.2682 60.8848 56.2755 174.8362 -62.0108 -57.4688 61.0919 -175.7551 -177.8658 1.5805 0.4219 179.8681 158.0772 -23.586 -78.2417 100.0951 37.6898 -143.9734 -160.1607 21.6457 -40.2057 141.6007 76.6561 -101.5375 -174.9159 3.3111 5.6094 -176.1636 -175.4322 5.8178 62.4805 -116.2695 -53.5763 127.6737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 44953 LenC2= 8073 LenP2D= 27278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00248 0.00569 0.00577 0.00656 0.00691 0.01044 0.01389 0.01644 0.01917 0.01962 0.02269 0.02337 0.02748 0.03311 0.03333 0.03384 0.03779 0.04128 0.04144 0.04692 0.04740 0.04840 0.04934 0.05020 0.05186 0.05630 0.05685 0.06384 0.07807 0.08249 0.08335 0.08466 0.08854 0.09048 0.09385 0.09629 0.09644 0.11785 0.11840 0.12503 0.13148 0.14067 0.14830 0.15123 0.16018 0.16039 0.19496 0.19679 0.21826 0.22763 0.23337 0.23515 0.24371 0.24814 0.25178 0.25363 0.26729 0.27229 0.28166 0.29140 0.29631 0.30255 0.30463 0.30839 0.30947 0.32279 0.33067 0.33606 0.33783 0.33933 0.34060 0.34123 0.34202 0.34237 0.34307 0.34352 0.34485 0.34530 0.35199 0.35339 0.44766 0.45494 0.46234 0.49994 0.51583 0.57069 0.86081 0.89929 0.92279 RFO step: Lambda=-4.18374980D-07. 1 2 0.00068960 0.00000042 0.00000061 0.00000051 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.38348 2.40261 2.65200 1.88192 2.36040 2.65571 2.66301 1.94091 2.94318 2.93999 2.96991 2.89606 2.91335 2.08867 2.09307 2.91569 2.09409 2.09067 2.91198 2.08758 2.08902 2.60554 2.88066 2.09285 2.08541 2.89904 2.08672 2.09524 2.77282 2.07482 2.86978 2.09213 2.08940 1.90859 2.23712 2.05693 1.98861 1.91233 1.95265 1.88541 1.95120 1.89072 1.86888 1.96120 1.92324 1.89323 1.92255 1.90659 1.85358 1.97659 1.88869 1.91588 1.89807 1.92374 1.85655 2.00153 1.90107 1.91928 1.90371 1.89960 1.83087 2.03686 2.09810 2.14778 1.96877 1.94363 1.94922 1.87571 1.86832 1.85206 1.96320 1.94199 1.93807 1.88374 1.87904 1.85297 2.14637 2.11243 2.02438 1.95283 1.95513 1.95800 1.86779 1.87772 1.84613 2.09239 2.16357 2.02720 2.11488 2.12311 2.04515 2.13252 1.93065 2.22000 0.00282 -3.13305 -0.14812 3.02470 3.03065 -0.07971 3.13751 -0.01071 -0.04004 3.09492 -3.05719 1.07481 -0.94751 1.05187 -1.09931 -3.12163 -1.00087 3.13114 1.10881 2.95100 0.84535 -1.17395 -1.15723 3.02032 1.00101 0.89799 -1.20765 3.05622 1.02085 -3.12380 -1.12639 -1.13147 1.00707 3.00448 3.08346 -1.06119 0.93622 0.63360 -2.54020 2.70376 -0.47004 -1.47231 1.63708 0.87886 -1.23191 2.98410 3.03043 0.91966 -1.14752 -1.22312 2.94929 0.88212 -0.90732 -3.02336 1.19986 1.19300 -0.92304 -2.98301 -3.06124 1.10590 -0.95406 -3.12643 -1.02892 1.04440 1.01964 3.11715 -1.09271 -0.96865 1.12886 -3.08101 3.13274 -0.01098 0.02444 -3.11928 2.77828 -0.35638 -1.35587 1.79266 0.62740 -2.50726 -2.71754 0.43413 -0.56854 2.58313 1.42489 -1.70663 -3.12741 0.00406 0.01622 -3.13550 -3.06189 0.08579 1.07347 -2.06203 -0.90366 2.24402 0.00024 0.00011 -0.00016 0.00006 0.00021 0.00013 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00005 0.00005 0.00003 -0.00001 0.00008 0.00001 0.00003 -0.00003 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00005 -0.00004 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00004 0.00014 -0.00001 -0.00004 -0.00009 0.00005 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00001 -0.00008 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00002 -0.00008 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00009 -0.00002 -0.00014 0.00001 -0.00001 -0.00014 0.00001 0.00007 -0.00009 0.00003 0.00003 0.00007 -0.00003 -0.00001 -0.00008 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00009 0.00003 0.00000 0.00002 -0.00003 -0.00009 -0.00005 0.00005 0.00013 -0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00009 0.00000 -0.00001 -0.00005 -0.00006 0.00010 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00011 0.00005 0.00006 -0.00006 0.00001 0.00003 -0.00010 0.00013 -0.00008 0.00005 -0.00008 0.00005 -0.00089 0.00059 -0.00089 0.00059 0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 0.00006 0.00008 0.00007 0.00019 0.00016 0.00019 0.00023 0.00020 0.00022 0.00010 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-0.00020 0.00008 -0.00082 -0.00126 -0.00063 -0.00107 -0.00164 0.00105 -0.00182 0.00086 0.00040 0.00074 0.00063 0.00012 0.00045 0.00035 0.00029 0.00062 0.00051 -0.00003 -0.00004 -0.00026 0.00008 0.00008 -0.00014 0.00001 0.00000 -0.00021 0.00123 0.00117 0.00112 0.00107 0.00100 0.00095 0.00114 0.00108 0.00103 0.00009 0.00053 0.00006 0.00050 0.00022 0.00066 -0.00001 -0.00020 -0.00030 -0.00044 -0.00063 -0.00073 -0.00022 -0.00041 -0.00051 -0.00069 -0.00091 -0.00079 -0.00074 -0.00096 -0.00084 -0.00046 -0.00068 -0.00056 0.00001 0.00005 -0.00001 0.00003 0.00007 0.00001 0.00004 0.00008 0.00002 0.00013 0.00002 -0.00033 -0.00044 0.00226 -0.00055 0.00243 -0.00038 0.00232 -0.00050 0.00009 0.00077 0.00024 0.00092 0.00024 0.00092 0.00031 -0.00037 0.00041 -0.00027 -0.00061 -0.00031 -0.00065 -0.00035 -0.00055 -0.00025 2.38371 2.40270 2.65178 1.88203 2.36061 2.65602 2.66296 1.94092 2.94328 2.93992 2.97000 2.89617 2.91337 2.08877 2.09301 2.91585 2.09401 2.09080 2.91212 2.08756 2.08903 2.60552 2.88082 2.09292 2.08541 2.89924 2.08675 2.09531 2.77283 2.07490 2.87003 2.09215 2.08943 1.90880 2.23707 2.05686 1.98872 1.91235 1.95259 1.88542 1.95144 1.89061 1.86877 1.96130 1.92293 1.89329 1.92242 1.90668 1.85378 1.97660 1.88863 1.91577 1.89810 1.92363 1.85681 2.00158 1.90107 1.91922 1.90363 1.89969 1.83086 2.03692 2.09796 2.14787 1.96883 1.94369 1.94932 1.87579 1.86800 1.85206 1.96302 1.94208 1.93802 1.88396 1.87909 1.85285 2.14649 2.11254 2.02416 1.95273 1.95519 1.95810 1.86784 1.87774 1.84600 2.09236 2.16362 2.02720 2.11506 2.12313 2.04494 2.13255 1.93068 2.21993 0.00261 -3.13296 -0.14895 3.02344 3.03001 -0.08078 3.13588 -0.00966 -0.04187 3.09578 -3.05679 1.07555 -0.94688 1.05199 -1.09886 -3.12129 -1.00058 3.13175 1.10932 2.95096 0.84532 -1.17421 -1.15715 3.02039 1.00087 0.89800 -1.20765 3.05601 1.02208 -3.12263 -1.12527 -1.13040 1.00807 3.00543 3.08460 -1.06011 0.93725 0.63369 -2.53966 2.70382 -0.46954 -1.47209 1.63774 0.87885 -1.23211 2.98380 3.02999 0.91903 -1.14825 -1.22334 2.94889 0.88161 -0.90801 -3.02427 1.19907 1.19226 -0.92400 -2.98384 -3.06170 1.10522 -0.95462 -3.12642 -1.02887 1.04439 1.01967 3.11722 -1.09270 -0.96861 1.12894 -3.08098 3.13287 -0.01096 0.02411 -3.11972 2.78054 -0.35693 -1.35344 1.79228 0.62971 -2.50776 -2.71745 0.43490 -0.56829 2.58405 1.42513 -1.70571 -3.12710 0.00369 0.01663 -3.13577 -3.06250 0.08548 1.07282 -2.06238 -0.90421 2.24378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000035 0.002879 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.324755e-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 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 32 17 10 15 28 7 8 9 10 11 18 19 12 20 21 14 22 23 13 15 24 25 16 26 27 16 29 17 30 31 1.2613 1.2714 1.4034 0.9959 1.2491 1.4053 1.4092 1.0271 1.5575 1.5558 1.5716 1.5325 1.5417 1.1053 1.1076 1.5429 1.1081 1.1063 1.541 1.1047 1.1055 1.3788 1.5244 1.1075 1.1035 1.5341 1.1042 1.1088 1.4673 1.0979 1.5186 1.1071 1.1057 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 17 10 10 15 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 6 6 6 14 14 22 5 5 6 7 7 7 15 15 24 8 8 8 16 16 26 10 10 16 9 9 9 17 17 30 1 1 5 2 2 12 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 32 15 28 28 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 14 22 23 22 23 23 6 13 13 15 24 25 24 25 25 16 26 27 26 27 27 16 29 29 17 30 31 30 31 31 5 11 11 12 13 13 4 14 14 109.3539 128.1776 117.8534 113.9389 109.5686 111.8785 108.026 111.7957 108.3302 107.0792 112.3688 110.1936 108.474 110.1542 109.2394 106.2025 113.2503 108.2142 109.7721 108.7513 110.2225 106.3723 114.6791 108.9235 109.9667 109.0744 108.8392 104.9012 116.7033 120.2123 123.0586 112.8022 111.3615 111.682 107.4702 107.0467 106.1154 112.4828 111.2678 111.0434 107.9305 107.661 106.1673 122.9781 121.0331 115.9887 111.8891 112.0206 112.1853 107.0163 107.5853 105.7755 119.8853 123.9632 116.1503 121.1737 121.645 117.1787 122.1847 110.6179 127.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 32 32 15 15 28 28 10 10 28 28 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 6 6 7 7 24 24 25 25 8 8 26 26 27 27 10 10 29 29 9 9 30 30 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 17 17 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 14 6 13 6 13 1 11 1 11 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 14 22 23 14 22 23 14 22 23 5 13 5 13 5 13 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 17 30 31 17 30 31 17 30 31 16 29 16 29 1 5 1 5 1 5 2 13 2 13 2 13 2 12 2 12 3 4 3 4 3 0.1613 -179.5103 -8.4869 173.3026 173.6433 -4.5672 179.7664 -0.6136 -2.2943 177.3258 -175.1641 61.5822 -54.2884 60.2679 -62.9858 -178.8565 -57.3454 179.401 63.5303 169.0796 48.4352 -67.2626 -66.3043 173.0514 57.3536 51.4509 -69.1934 175.1088 58.4903 -178.9805 -64.5375 -64.8285 57.7008 172.1437 176.6692 -60.8015 53.6415 36.3027 -145.5425 154.9139 -26.9313 -84.3569 93.7979 50.3549 -70.5833 170.9763 173.6307 52.6925 -65.748 -70.0797 168.9821 50.5416 -51.9855 -173.2258 68.7468 68.3539 -52.8863 -170.9138 -175.3961 63.3636 -54.6638 -179.1312 -58.9528 59.8397 58.4211 178.5995 -62.6079 -55.4996 64.6788 -176.5286 179.4929 -0.6293 1.4004 -178.7218 159.1838 -20.419 -77.6854 102.7118 35.9471 -143.6557 -155.7034 24.8737 -32.5747 148.0025 81.64 -97.7829 -179.1873 0.2327 0.9292 -179.6508 -175.4335 4.9154 61.5055 -118.1456 -51.776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.978309 0.000000 7.735774 7.696411 0.000000 6.615296 6.741706 2.271393 0.000000 2.288180 4.694410 6.881305 5.688452 0.000000 4.169196 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85921 0.97328 0.84242 1.15166 1.12643 1.11928 0.36450 0.27153 0.36672 1.13247 0.85920 0.97326 0.85029 1.13902 1.17342 1.08133 0.35895 0.28798 0.35580 1.13228 0.85945 0.95093 0.86873 1.00104 1.26755 1.21223 0.18452 0.50538 0.41523 1.13248 0.85921 0.97508 0.84213 1.31541 1.01229 1.07087 0.44540 0.36588 0.19307 1.15912 0.83103 0.83130 0.72519 1.05799 0.99262 1.09726 0.28806 0.05739 0.35622 1.17427 0.81388 0.71994 0.54214 0.85763 0.88934 0.86616 -0.10043 -0.06947 -0.06374 1.17422 0.81415 0.71759 0.66620 0.93861 0.85852 0.89275 0.30410 0.04519 0.14518 1.17423 0.81415 0.71911 0.66791 0.93643 0.85654 0.89100 0.27706 0.05488 0.15133 1.17422 0.81412 0.72030 0.65579 0.84118 0.94973 0.89827 0.04262 0.28518 0.12639 1.17439 0.81383 0.76987 0.25192 0.87972 0.87696 0.81844 -0.10409 -0.08211 0.06378 1.17418 0.81416 0.72556 0.63136 0.89895 0.91659 0.90086 0.15751 0.14373 0.17247 1.17419 0.81411 0.72562 0.62994 0.90421 0.90553 0.90293 0.17777 0.14905 0.16851 1.17426 0.81398 0.73852 0.61812 0.89582 0.90931 0.86044 0.21098 0.17763 0.23139 1.17416 0.81412 0.72769 0.62351 0.86597 0.94545 0.91040 0.06935 0.23313 0.15426 1.17448 0.81410 0.79350 0.24077 0.84929 0.84803 0.81187 0.16753 0.07444 0.16372 1.17457 0.81386 0.79256 0.33914 0.82484 0.88831 0.77644 0.08117 0.05317 0.10216 1.17459 0.81392 0.80803 0.20202 0.86206 0.72087 0.87875 0.10188 0.18200 0.10375 0.51940 0.23746 0.51630 0.24634 0.51637 0.25152 0.52021 0.25391 0.51557 0.22355 0.51654 0.22861 0.51354 0.22743 0.51082 0.22815 0.51188 0.23518 0.51472 0.23442 0.49185 0.17038 0.51372 0.22693 0.51416 0.22041 0.51408 0.22193 0.47628 0.13689 3.5113 -0.8176 -3.8000 5.2381 -94.7836 -127.4517 -102.1716 3.0527 -0.6465 -0.3877 13.3520 -19.3160 5.9640 3.0527 -0.6465 -0.3877 80.4898 1.6659 -0.9535 87.4900 -6.4512 11.8604 -28.3271 -2.1511 -36.0697 6.4193 -2182.2814 -2606.1863 -580.9642 42.0611 73.7448 -1.8062 -0.2174 -28.3004 -0.6582 -1016.2957 -630.4233 -439.5672 -2.5838 84.7087 7.4644 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 0 222.1326999999999 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109155 0.000000 7.649179 7.987658 0.000000 6.497654 6.987535 2.323152 0.000000 2.312557 4.806790 6.836743 5.614181 0.000000 4.239447 4.285268 5.022348 4.448210 2.501856 0.000000 3.725922 5.634272 5.375294 5.158076 2.788193 1.557464 0.000000 5.656882 3.712642 5.401482 5.223493 3.762418 1.555775 2.543475 0.000000 4.680536 4.878818 3.769364 2.883059 3.218080 1.571608 2.592274 2.589611 0.000000 3.644047 3.651759 6.251515 5.194759 1.405342 1.532531 2.500313 2.503750 2.496667 0.000000 2.462278 6.541183 5.733406 5.194233 2.490602 2.574883 1.541677 3.930648 3.090155 2.961468 0.000000 6.506892 2.447288 5.920259 5.448733 4.331031 2.587696 3.932660 1.542918 3.167006 2.925954 5.144540 0.000000 4.718406 2.393119 7.042983 5.876338 2.413743 2.560281 3.742360 2.857989 3.371058 1.378793 4.333955 2.561806 0.000000 5.713576 6.018166 2.403460 2.481912 4.593495 2.620467 3.122220 3.182091 1.540954 3.912153 3.713171 3.927379 4.790486 0.000000 1.261281 6.132256 6.711281 5.678816 1.409203 2.982113 2.553837 4.405518 3.544151 2.531606 1.524382 5.305157 3.753757 4.617425 0.000000 6.089498 1.271408 6.973856 6.044622 3.781643 3.014099 4.380039 2.558199 3.701476 2.501301 5.313277 1.534104 1.467311 4.871824 5.027634 0.000000 6.512794 6.905704 1.403380 1.249070 5.579450 3.960447 4.515080 4.565396 2.534876 5.026815 4.790369 5.015154 5.808575 1.518621 5.565890 5.871580 0.000000 4.600508 6.298524 4.817703 5.076086 3.859495 2.199042 1.105278 2.798148 2.864007 3.470852 2.184631 4.285601 4.639760 2.805286 3.502293 5.046306 4.215555 0.000000 3.949424 5.607215 6.385480 6.225798 3.011049 2.178471 1.107605 2.712432 3.537599 2.745858 2.174603 4.102127 3.803871 4.124511 2.881678 4.429287 5.568029 1.769638 0.000000 5.726952 3.900411 6.362025 6.265758 3.919746 2.173977 2.662072 1.108144 3.530664 2.796514 4.102911 2.169754 3.075709 4.129822 4.529916 2.862209 5.577956 2.986183 2.358698 0.000000 6.318850 4.583857 4.783880 5.068856 4.634225 2.192925 2.840275 1.106337 2.809308 3.469313 4.285523 2.187390 3.929504 2.817002 5.061474 3.511524 4.201191 2.645855 3.133265 1.772885 0.000000 5.363842 4.254695 4.033056 2.834322 3.634094 2.194629 3.535863 2.802356 1.104697 2.721889 4.081700 2.792677 3.152192 2.169677 4.270084 3.226215 2.761608 3.861953 4.353462 3.833939 3.113350 0.000000 3.991477 5.486284 4.059395 2.738081 2.910583 2.208735 2.876700 3.538984 1.105459 2.678993 2.780252 4.104935 3.687992 2.167192 3.022600 4.344138 2.735300 3.285729 3.873338 4.360397 3.849070 1.752275 0.000000 2.880998 6.995977 4.972760 4.386099 3.073169 2.931030 2.201623 4.353379 2.850645 3.488729 1.107490 5.485981 4.848961 3.239884 2.136334 5.760186 4.050736 2.500594 3.100186 4.756798 4.554097 3.873341 2.313047 0.000000 2.633590 7.456589 6.421237 6.097165 3.310444 3.536331 2.202660 4.732768 4.137986 3.911509 1.103549 6.052611 5.250387 4.563491 2.127875 6.241881 5.626074 2.585339 2.477582 4.724783 5.004564 5.159807 3.836455 1.767155 0.000000 7.475503 2.602483 6.571420 6.338987 5.303810 3.544693 4.723301 2.199081 4.188644 3.908355 6.053261 1.104246 3.406903 4.743081 6.273195 2.148463 5.823198 4.961313 4.733676 2.479003 2.566808 3.817672 5.172712 6.450357 6.885580 0.000000 6.863797 2.891227 5.242557 4.691990 4.744771 2.927572 4.377426 2.199653 2.916422 3.393787 5.467798 1.108753 3.106228 3.527623 5.672948 2.148228 4.348020 4.621695 4.783550 3.097388 2.510855 2.257401 3.867894 5.593329 6.452165 1.769323 0.000000 2.459621 4.885278 7.698483 6.279729 1.027083 3.434397 3.796833 4.569390 4.065431 2.092518 3.399820 4.907909 2.595872 5.508628 2.053126 4.060783 6.390406 4.878556 3.903534 4.669243 5.517416 4.303563 3.678798 3.943849 4.105703 5.846017 5.325520 0.000000 4.803753 2.617270 7.988076 6.627721 2.666106 3.561458 4.596997 3.937070 4.293612 2.160425 4.957590 3.542342 1.097949 5.774995 4.070372 2.184120 6.700076 5.574670 4.573011 4.036615 5.019418 4.026635 4.419953 5.502404 5.813212 4.276838 4.047041 2.402618 0.000000 5.465769 6.786983 2.641930 3.138890 4.726340 2.899099 2.803284 3.587798 2.208963 4.262151 3.251972 4.644905 5.337976 1.107106 4.436255 5.576338 2.125071 2.223256 3.818244 4.338309 3.148745 3.107192 2.565063 2.719998 3.905050 5.422904 4.434162 5.703888 6.308437 0.000000 6.550846 5.840998 2.575011 3.195184 5.217299 2.907721 3.504276 2.886243 2.209918 4.303211 4.437697 3.547852 4.992857 1.105664 5.381179 4.764764 2.131499 3.041940 4.335473 3.835995 2.215809 2.556284 3.105214 4.144062 5.235180 4.160450 3.127592 6.137320 6.048034 1.764584 0.000000 8.253553 8.640043 0.995871 2.401610 7.521181 5.862659 6.264155 6.294293 4.498134 6.993903 6.495912 6.695710 7.743895 3.273923 7.391069 7.682161 1.971689 5.754971 7.301841 7.287434 5.719909 4.641434 4.651191 5.650632 7.186843 7.355587 5.927429 8.327809 8.638170 3.545998 3.504243 0.000000 0.4901034 0.3605246 0.2473699 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= 194 195 195 197 197 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 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= 44953 LenC2= 8048 LenP2D= 27083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.61D-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= 195 195 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.468303688333 -820.291292983099 0.177010705234 -820.768484468453 -0.477191485354 -820.821135028890 -0.052650560438 -820.897371839198 -0.076236810308 -820.914566131648 -0.017194292450 -820.915289601943 -0.000723470296 -820.915325359912 -0.000035757969 -820.915332005325 -0.000006645413 -820.915108959295 0.000223046030 -820.915107857989 0.000001101307 -820.915109580898 -0.000001722909 -820.915109610071 -0.000000029173 -820.915109679476 -0.000000069404 -820.915109682235 -0.000000002759 -820.915109682273 -0.000000000039 -820.915109682340 -0.000000000067 -820.915109682333 0.000000000007 -820.915109682 18 8.182012100965e+02 -4.408498453109e+03 1.524021898598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 983040000 MDV= 780883937 LenX= 780883937 LenY= 780843496 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. 1.38146926e+00 -3.21684263e-01 -1.49503765e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 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 -0.025355308 -0.034198044 0.017904843 -0.025241138 0.049895953 0.017593980 0.016086470 0.003290499 -0.026871827 0.003951942 -0.002277276 0.044743407 -0.002499176 -0.002796356 0.004104738 0.009417558 0.001606122 -0.011572210 -0.008872895 -0.000771795 -0.003029073 -0.012551491 0.000508493 -0.001720941 -0.001558600 -0.000522440 0.007884347 0.010001521 -0.007585804 -0.014388276 0.001803727 0.003113880 -0.007475609 0.001886185 -0.003532474 -0.007715754 0.002118503 0.033323289 -0.003577358 0.013968619 0.002322668 0.002557312 0.023345058 0.004228245 -0.013132393 0.006887049 -0.042076549 0.000504494 -0.023353270 -0.002936538 -0.011983583 0.006458092 0.002769009 -0.001572053 -0.004449274 0.002495862 -0.003591122 -0.004735019 -0.002710733 -0.003030670 0.007671793 -0.003285139 -0.001030303 -0.001364175 0.003770931 0.002032405 -0.000096178 -0.003998641 0.002809130 0.005431649 -0.003112653 0.004444978 -0.001198074 -0.006580186 0.001401433 0.000369937 0.007567329 0.000188015 0.005879819 0.003963573 0.004544605 -0.006034469 -0.003287917 0.004898639 -0.005922393 0.001798562 0.004796613 0.000047479 -0.003223181 -0.008782137 -0.000699628 0.002441254 -0.009132901 0.008605685 -0.000199943 0.008197270 0.049895953 0.012574176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.932245790309 -820.932284904441 -0.000039114131 -820.932284590220 0.000000314221 -820.932285088173 -0.000000497954 -820.932285249301 -0.000000161128 -820.932285257613 -0.000000008312 -820.932285259318 -0.000000001705 -820.932285259393 -0.000000000075 -820.932285259431 -0.000000000038 -820.932285259392 0.000000000039 -820.932285259 10 8.170759715951e+02 -4.369389430128e+03 1.505143108256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 983040000 MDV= 780883937 LenX= 780883937 LenY= 780843496 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13254 0.85915 0.97642 0.85702 1.12178 1.12710 1.12255 0.36957 0.29347 0.36656 1.13255 0.85914 0.97635 0.86910 1.12637 1.14813 1.08580 0.36461 0.30311 0.37417 1.13238 0.85936 0.95478 0.89088 0.98896 1.26623 1.18764 0.20628 0.51585 0.41363 1.13255 0.85915 0.97892 0.85396 1.30871 1.01054 1.05350 0.45174 0.37034 0.20066 1.15918 0.83101 0.82870 0.75417 1.06289 0.97598 1.07594 0.32074 0.07790 0.34012 1.17434 0.81388 0.71916 0.56211 0.84502 0.88224 0.85813 -0.06293 -0.05558 -0.05825 1.17427 0.81417 0.71748 0.67685 0.93483 0.84662 0.88601 0.28610 0.04611 0.14341 1.17428 0.81417 0.71885 0.67680 0.93028 0.84871 0.88509 0.25705 0.05610 0.14612 1.17427 0.81414 0.71866 0.67481 0.82849 0.94610 0.88977 0.04895 0.25750 0.12762 1.17448 0.81386 0.76850 0.30736 0.86181 0.85692 0.81347 -0.07081 -0.08724 0.04819 1.17422 0.81418 0.72415 0.65057 0.89807 0.91152 0.88498 0.15762 0.14453 0.15568 1.17425 0.81413 0.72322 0.65543 0.89507 0.89846 0.89189 0.16850 0.15753 0.16693 1.17430 0.81401 0.73900 0.61568 0.88712 0.89916 0.85980 0.19857 0.16253 0.22503 1.17421 0.81416 0.72474 0.64637 0.85915 0.93870 0.89765 0.06838 0.23298 0.15067 1.17459 0.81411 0.79480 0.26318 0.82056 0.82898 0.81566 0.16100 0.06566 0.16059 1.17463 0.81390 0.79066 0.34933 0.81505 0.88110 0.76793 0.08095 0.04059 0.11642 1.17471 0.81393 0.80941 0.24366 0.84008 0.70408 0.86915 0.09336 0.18876 0.08977 0.51429 0.25364 0.51233 0.25136 0.51246 0.25889 0.51479 0.27664 0.51274 0.23566 0.51303 0.24023 0.50771 0.24012 0.50690 0.23207 0.50795 0.24052 0.50900 0.25153 0.48701 0.17604 0.50813 0.24193 0.50744 0.23044 0.50737 0.22663 0.47185 0.14515 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 O O O O N 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 -0.226167 -0.239330 -0.415987 -0.220062 -0.426645 0.321871 -0.525850 -0.507451 -0.480302 0.513460 -0.515518 -0.545398 -0.575201 -0.507004 0.100866 0.169443 0.173103 0.232066 0.236310 0.228655 0.208578 0.251608 0.246740 0.252163 0.261035 0.251533 0.239476 0.336947 0.249936 0.262120 0.265998 0.383008 0.00000 1.38617434e+00 -5.05010050e-01 -1.54444351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5233 -1.2836 -3.9256 5.4288 -97.9294 -128.2907 -102.3108 4.8753 0.0296 0.8116 11.5809 -18.7804 7.1995 4.8753 0.0296 0.8116 76.4257 -4.8404 -5.0114 89.1746 -18.5248 14.4146 -28.3563 -0.1129 -40.2340 4.3828 -2316.1748 -2694.0632 -631.7147 110.5930 88.8903 98.0444 36.1850 -55.3338 19.4993 -1049.0022 -638.4076 -465.4328 -2.6920 83.4075 26.7147 0 -820.9322853 3.489E-9 8.405E-5 8.6101339,-13.9627893,5.3526555,3.6246408,0.022011,0.603403 C01 [X(C12H15N1O4)] 1.3861743 -0.50501 -1.5444435 @ -0.000011439 -0.000189496 0.000191565 -0.000038061 0.000087014 0.000060900 -0.000184926 -0.000025137 0.000070398 -0.000021346 -0.000030550 0.000205789 -0.000028057 -0.000154904 0.000109309 0.000100182 0.000048220 -0.000088501 -0.000120394 -0.000041794 -0.000019353 -0.000139796 -0.000031420 -0.000052105 -0.000029834 -0.000017418 0.000082490 0.000057601 0.000167339 0.000024615 0.000107846 0.000043498 0.000000043 0.000031781 -0.000011932 -0.000032112 0.000055809 -0.000058338 -0.000042156 -0.000029775 -0.000007522 -0.000001974 -0.000142061 0.000200651 -0.000328594 -0.000074971 -0.000115554 -0.000001127 0.000202000 0.000077497 -0.000298939 0.000055115 0.000012137 0.000014516 0.000029867 -0.000001578 0.000032079 0.000016306 -0.000007501 0.000058658 0.000045894 0.000010522 0.000004256 0.000008443 -0.000013319 -0.000007480 -0.000003150 0.000008555 -0.000013604 0.000039088 -0.000010516 -0.000018895 -0.000031316 -0.000004796 0.000029512 0.000021306 0.000017943 0.000010502 0.000021063 0.000021661 0.000012910 0.000008729 0.000007487 -0.000000211 -0.000017298 0.000018248 0.000015645 0.000004193 0.000009655 -0.000030945 0.000009050 -0.000010945 -0.000010378 0.000058153 0.000002292 0.000023186 222.1326999999999 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000226649 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15227.inp" -scrdir="/scratch/" chk=000226649-Freq.chk nprocshared=4 mem=7GB #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 000226649 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 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 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| 0.000501 0.000134 0.102243 0.026522 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.023104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.2380782983 200 468 200 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 0 222.1326999999999 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109155 0.000000 7.649179 7.987657 0.000000 6.497654 6.987534 2.323152 0.000000 2.312557 4.806790 6.836743 5.614181 0.000000 4.239447 4.285267 5.022348 4.448210 2.501856 0.000000 3.725922 5.634272 5.375294 5.158076 2.788193 1.557464 0.000000 5.656881 3.712642 5.401481 5.223493 3.762417 1.555774 2.543475 0.000000 4.680536 4.878818 3.769364 2.883059 3.218080 1.571609 2.592273 2.589610 0.000000 3.644046 3.651759 6.251515 5.194759 1.405341 1.532532 2.500314 2.503750 2.496667 0.000000 2.462278 6.541183 5.733406 5.194234 2.490602 2.574884 1.541678 3.930648 3.090155 2.961468 0.000000 6.506892 2.447287 5.920259 5.448733 4.331030 2.587695 3.932661 1.542919 3.167007 2.925954 5.144540 0.000000 4.718406 2.393118 7.042983 5.876339 2.413743 2.560281 3.742361 2.857989 3.371058 1.378793 4.333955 2.561806 0.000000 5.713576 6.018165 2.403460 2.481913 4.593495 2.620467 3.122220 3.182090 1.540953 3.912153 3.713172 3.927379 4.790486 0.000000 1.261281 6.132256 6.711281 5.678816 1.409203 2.982113 2.553837 4.405517 3.544151 2.531605 1.524382 5.305157 3.753757 4.617425 0.000000 6.089498 1.271408 6.973855 6.044622 3.781642 3.014099 4.380039 2.558199 3.701476 2.501301 5.313277 1.534104 1.467310 4.871824 5.027634 0.000000 6.512794 6.905704 1.403380 1.249070 5.579449 3.960447 4.515079 4.565396 2.534876 5.026815 4.790369 5.015154 5.808575 1.518622 5.565890 5.871580 0.000000 4.600507 6.298523 4.817704 5.076086 3.859494 2.199042 1.105277 2.798148 2.864007 3.470852 2.184631 4.285601 4.639760 2.805287 3.502293 5.046306 4.215555 0.000000 3.949424 5.607215 6.385479 6.225798 3.011049 2.178470 1.107605 2.712431 3.537599 2.745859 2.174603 4.102127 3.803871 4.124511 2.881679 4.429286 5.568028 1.769637 0.000000 5.726952 3.900411 6.362025 6.265759 3.919746 2.173976 2.662073 1.108144 3.530665 2.796515 4.102911 2.169754 3.075709 4.129823 4.529916 2.862208 5.577957 2.986183 2.358698 0.000000 6.318849 4.583857 4.783879 5.068856 4.634224 2.192924 2.840274 1.106338 2.809307 3.469314 4.285523 2.187391 3.929504 2.817001 5.061474 3.511524 4.201190 2.645855 3.133265 1.772886 0.000000 5.363842 4.254695 4.033055 2.834322 3.634094 2.194629 3.535863 2.802356 1.104698 2.721889 4.081701 2.792677 3.152192 2.169677 4.270084 3.226215 2.761608 3.861952 4.353462 3.833939 3.113349 0.000000 3.991477 5.486283 4.059395 2.738081 2.910583 2.208735 2.876700 3.538983 1.105459 2.678993 2.780252 4.104935 3.687992 2.167193 3.022599 4.344138 2.735300 3.285729 3.873338 4.360397 3.849069 1.752275 0.000000 2.880999 6.995977 4.972760 4.386099 3.073170 2.931031 2.201623 4.353379 2.850645 3.488730 1.107491 5.485982 4.848962 3.239884 2.136334 5.760187 4.050736 2.500594 3.100186 4.756798 4.554097 3.873341 2.313048 0.000000 2.633590 7.456589 6.421237 6.097165 3.310444 3.536331 2.202659 4.732767 4.137985 3.911509 1.103549 6.052611 5.250387 4.563491 2.127876 6.241881 5.626074 2.585338 2.477582 4.724783 5.004564 5.159807 3.836455 1.767155 0.000000 7.475502 2.602483 6.571419 6.338986 5.303809 3.544692 4.723301 2.199081 4.188644 3.908355 6.053261 1.104246 3.406903 4.743081 6.273194 2.148463 5.823197 4.961313 4.733676 2.479004 2.566808 3.817672 5.172711 6.450358 6.885580 0.000000 6.863797 2.891227 5.242556 4.691990 4.744770 2.927571 4.377426 2.199653 2.916422 3.393787 5.467798 1.108753 3.106228 3.527622 5.672947 2.148229 4.348019 4.621695 4.783550 3.097388 2.510855 2.257400 3.867893 5.593329 6.452164 1.769323 0.000000 2.459621 4.885278 7.698483 6.279730 1.027083 3.434397 3.796834 4.569390 4.065431 2.092518 3.399820 4.907910 2.595873 5.508628 2.053126 4.060783 6.390406 4.878556 3.903535 4.669244 5.517416 4.303563 3.678798 3.943850 4.105703 5.846018 5.325520 0.000000 4.803753 2.617270 7.988075 6.627720 2.666105 3.561457 4.596997 3.937069 4.293612 2.160424 4.957590 3.542342 1.097949 5.774994 4.070372 2.184120 6.700075 5.574669 4.573011 4.036615 5.019417 4.026634 4.419953 5.502404 5.813212 4.276839 4.047041 2.402618 0.000000 5.465769 6.786983 2.641930 3.138890 4.726341 2.899100 2.803284 3.587798 2.208963 4.262151 3.251973 4.644906 5.337977 1.107107 4.436256 5.576338 2.125071 2.223257 3.818244 4.338309 3.148744 3.107192 2.565064 2.719999 3.905050 5.422904 4.434162 5.703889 6.308437 0.000000 6.550846 5.840998 2.575010 3.195184 5.217298 2.907721 3.504276 2.886243 2.209917 4.303212 4.437697 3.547852 4.992857 1.105663 5.381178 4.764764 2.131499 3.041940 4.335472 3.835995 2.215808 2.556284 3.105214 4.144062 5.235179 4.160450 3.127592 6.137321 6.048034 1.764584 0.000000 8.253554 8.640043 0.995871 2.401611 7.521181 5.862660 6.264155 6.294293 4.498134 6.993904 6.495913 6.695710 7.743896 3.273924 7.391069 7.682161 1.971690 5.754972 7.301841 7.287435 5.719908 4.641435 4.651192 5.650632 7.186843 7.355587 5.927429 8.327810 8.638170 3.545998 3.504243 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:12,11,14,8,7,9,13,16,10,15,17,6,5,2,1,3,4/CRV:7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:32O1O1OO1NCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s6;s7;s8;s10;s9;s1s5s11;s2s12s13;s3s4s14;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901034 0.3605246 0.2473699 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= 44953 LenC2= 8048 LenP2D= 27083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.61D-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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.490334764067 -820.463336272410 0.026998491657 -818.230399926194 2.232936346217 -820.633244357391 -2.402844431198 -820.862073386728 -0.228829029337 -820.883177953387 -0.021104566658 -820.931004799619 -0.047826846233 -820.931952366101 -0.000947566481 -820.932094600525 -0.000142234424 -820.932133180464 -0.000038579939 -820.932388054657 -0.000254874193 -820.932351919878 0.000036134779 -820.932390338776 -0.000038418898 -820.932392268813 -0.000001930037 -820.932392298715 -0.000000029902 -820.932392321129 -0.000000022415 -820.932392323677 -0.000000002548 -820.932392323901 -0.000000000224 -820.932392323987 -0.000000000087 -820.932392323948 0.000000000039 -820.932392324 20 8.170754280065e+02 -4.369388837980e+03 1.505142939352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. 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= 4.77D+02 1.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.40D+02 2.58D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 4.32D-01 7.14D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 2.36D-04 1.39D-03. 65 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.65D-08 1.07D-05. 8 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.95D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 6.72D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.732 15.199 189.670 13.714 0.551 115.267 235.233 59.741 417.236 37.519 7.115 217.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2240.400S Mon Jan 8 22:46:59 2018 -18.82650 -18.78520 -18.76239 -18.74326 -14.06805 -10.05676 -10.03026 -9.98734 -9.98438 -9.95624 -9.94100 -9.93317 -9.93076 -9.92691 -9.92236 -9.91703 -9.91281 -1.03338 -0.97816 -0.95407 -0.93611 -0.89383 -0.79572 -0.74991 -0.73613 -0.70104 -0.68157 -0.63407 -0.60379 -0.59459 -0.58405 -0.55222 -0.50911 -0.48745 -0.48365 -0.46600 -0.45269 -0.44643 -0.43382 -0.43197 -0.42427 -0.40534 -0.39764 -0.39382 -0.38557 -0.38477 -0.37531 -0.36584 -0.35962 -0.35216 -0.35046 -0.34262 -0.32933 -0.31889 -0.31168 -0.30245 -0.30015 -0.29615 -0.29277 -0.25126 -0.22939 -0.21957 -0.19421 -0.09912 -0.06886 -0.04147 0.00716 0.02568 0.04425 0.05188 0.06700 0.07057 0.08092 0.09383 0.10333 0.10724 0.11105 0.11800 0.12582 0.13023 0.13748 0.14576 0.15213 0.15234 0.15636 0.16712 0.16993 0.18249 0.18401 0.19611 0.20508 0.21194 0.21653 0.22324 0.23036 0.23875 0.24083 0.26018 0.26219 0.27353 0.28748 0.29376 0.30231 0.30868 0.31916 0.33064 0.33700 0.34165 0.34620 0.35610 0.35810 0.36784 0.37147 0.38035 0.40527 0.41270 0.41796 0.42239 0.43110 0.45045 0.45733 0.46348 0.47450 0.47867 0.48436 0.49697 0.51380 0.52130 0.54005 0.54784 0.56001 0.57500 0.59957 0.60646 0.61428 0.63034 0.65466 0.66824 0.68102 0.70731 0.71936 0.74424 0.74487 0.75348 0.77167 0.79711 0.80372 0.81530 0.82818 0.85090 0.85966 0.87075 0.88493 0.90586 0.91872 0.93297 0.94432 0.96826 0.97442 0.98557 0.99482 1.03870 1.06058 1.07413 1.09341 1.10653 1.11800 1.13694 1.15948 1.17295 1.19105 1.24999 1.27800 1.30215 1.31527 1.38597 1.42600 1.46912 1.52075 1.55387 1.67055 1.67710 1.70155 22.32951 22.38675 22.43532 22.51521 22.55437 22.59075 22.59704 22.64398 22.65055 22.66876 22.68867 22.70951 31.48484 41.43791 41.50789 41.53453 41.56474 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 O O O O N 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 -0.226186 -0.239327 -0.415986 -0.220057 -0.426555 0.321775 -0.525997 -0.507504 -0.480377 0.513462 -0.515822 -0.545322 -0.575207 -0.506881 0.100971 0.169394 0.173098 0.232082 0.236458 0.228629 0.208595 0.251586 0.246793 0.252276 0.261119 0.251556 0.239476 0.336920 0.249947 0.262077 0.265996 0.383008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.226186 -0.239327 -0.032978 -0.220057 -0.089635 0.321775 -0.057456 -0.070280 0.018002 0.513462 -0.002427 -0.054289 -0.325260 0.021192 0.100971 0.169394 0.173098 0.00000 1.41729901e+00 2.90525500e-01 1.57133869e+00 1.46731854e+02 1.51989111e+01 1.89670402e+02 1.37136323e+01 5.50901841e-01 1.15267467e+02 -11.6442 -6.3224 0.0007 0.0009 0.0011 9.2010 9.9764 31.0123 59.7404 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 -11.1895 30.9801 59.6954 67.7738 89.8401 111.5314 172.0962 182.9479 200.8846 255.0562 264.1581 276.5996 309.9418 380.8784 383.2333 395.6450 442.2461 465.4897 501.0206 505.1913 515.1667 540.4310 570.6603 575.9064 628.0293 641.0870 657.8974 696.9531 719.2465 758.9886 773.4480 774.7122 779.5412 867.5040 882.3182 889.4936 899.8229 936.0545 937.6992 1009.0343 1016.8613 1017.4989 1037.0415 1077.0402 1096.9674 1117.4947 1133.6934 1158.2067 1176.0969 1210.3345 1211.4336 1222.6638 1241.5274 1246.1863 1264.2427 1290.7879 1304.3193 1314.1944 1319.2548 1333.8649 1343.4292 1349.2671 1371.6853 1375.1702 1423.1132 1440.1392 1445.5915 1450.5119 1471.6719 1484.5230 1487.9408 1576.5828 1615.9033 1638.7213 1670.2583 2985.0839 2986.9079 2994.2275 2999.3989 3002.2637 3014.4823 3039.9545 3045.9002 3050.9484 3065.2126 3070.2798 3074.7208 3123.8982 3482.3394 3514.3072 10.1873 7.9114 3.3944 5.5166 2.6882 5.5908 3.7847 5.4730 5.9303 3.9154 2.2181 3.4166 2.5038 4.1567 4.3092 3.5929 4.5453 4.6662 2.1388 1.9185 3.1590 2.8681 3.4874 4.6253 4.8544 1.3152 3.7901 3.8027 2.2801 1.5873 1.9677 1.5704 2.7217 3.4058 1.6151 2.6096 2.2447 2.1761 2.2463 2.0911 1.9553 2.0381 2.8653 2.4005 1.9852 1.8758 3.2108 1.2255 1.5258 1.5666 1.6007 1.6000 1.6006 1.5994 2.3401 1.1453 1.7881 1.5098 1.6409 1.7374 1.6544 1.8504 2.7480 1.7785 1.8285 1.0941 1.1033 1.0851 1.0852 1.0873 1.0826 9.3374 7.1881 5.5824 8.2878 1.0657 1.0621 1.0626 1.0629 1.0635 1.0607 1.0998 1.0972 1.0990 1.0960 1.1002 1.0969 1.0914 1.0757 1.0640 0.0008 0.0045 0.0071 0.0149 0.0128 0.0410 0.0660 0.1079 0.1410 0.1501 0.0912 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