Gaussian 09 GINC-KIMIK2031 CBGUSER 000218302 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21724.inp" -scrdir="/scratch/" chk=000218302.chk nprocshared=4 mem=7GB #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 000218302 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 11 34 3 11 12 19 6 8 5 7 9 6 13 20 10 15 9 21 22 14 16 23 24 25 26 27 14 28 29 17 30 18 31 18 32 33 1.433 0.9804 1.5139 1.5442 1.5301 1.1229 1.3853 1.4193 1.4151 1.4571 1.4202 1.4188 1.4483 1.089 1.4153 1.4209 1.3801 1.0897 1.0917 1.4478 1.4204 1.1062 1.1033 1.0961 1.0957 1.0978 1.3564 1.0895 1.0899 1.3812 1.0908 1.3809 1.0891 1.4143 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 11 11 12 2 2 6 5 5 7 4 4 6 3 3 5 4 4 10 3 3 9 4 4 8 7 7 14 1 1 1 2 2 23 2 2 2 25 25 26 5 5 14 10 10 13 7 7 17 10 10 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 11 12 19 12 19 19 6 8 8 7 9 9 6 13 13 5 20 20 10 15 15 9 21 21 8 22 22 14 16 16 2 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 17 30 30 18 31 31 18 32 32 17 33 33 110.3011 110.3089 111.7259 109.0136 110.4306 107.0818 108.1328 121.7557 118.9404 119.2968 119.4555 118.4251 122.1194 119.8984 119.6595 120.442 120.7955 120.3945 118.8095 119.29 122.0235 118.6865 120.5363 119.3487 120.1146 121.0474 119.0288 119.9238 119.7174 119.7324 120.5502 110.5435 102.7082 109.2807 111.756 112.4331 109.6715 111.3552 112.3214 110.8862 107.6176 107.3304 107.0836 120.9006 117.8276 121.2718 120.9769 117.7804 121.2427 120.8157 119.1082 120.076 120.4539 119.0969 120.4491 120.2953 120.466 119.2386 120.0161 120.6491 119.3348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 11 11 12 12 19 19 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 2 2 8 8 2 2 6 6 7 7 9 9 5 5 9 9 5 5 7 7 4 4 13 13 4 4 6 6 4 4 15 15 4 4 10 10 3 3 21 21 7 7 16 16 7 7 14 14 5 5 28 28 7 7 30 30 10 10 31 31 15 15 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 10 10 10 10 15 15 15 15 9 9 9 9 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 2 23 24 6 8 6 8 6 8 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 5 20 5 20 9 21 9 21 6 13 6 13 10 15 10 15 8 22 8 22 3 20 3 20 14 28 14 28 14 16 14 16 17 30 17 30 4 22 4 22 13 29 13 29 18 31 18 31 10 29 10 29 18 32 18 32 17 33 17 33 16 33 16 33 61.2199 -179.4213 -63.0318 -70.6951 108.3308 52.5445 -128.4296 171.9945 -8.9797 -71.2482 175.0174 51.1774 164.7611 51.0267 -72.8133 47.2509 -66.4835 169.6765 171.9511 -67.2632 52.5097 -64.8783 55.9074 175.6803 51.9825 172.7682 -67.4589 179.2728 -0.9833 0.2503 179.9943 -179.2629 0.9553 -0.2127 -179.9945 -179.9441 -0.0028 0.0549 179.9962 0.013 -179.9894 -179.986 0.0116 -0.0186 179.939 179.9804 -0.062 -0.1742 -179.9222 179.8849 0.1369 -0.0034 179.9718 179.9376 -0.0871 -0.0171 179.9851 179.9853 -0.0126 -179.9856 0.0259 0.0121 -179.9765 0.0971 -179.8602 179.8773 -0.08 0.0111 -179.9839 -179.9911 0.0139 0.0043 -179.9945 -179.9935 0.0077 -0.0007 179.9942 -179.9751 0.0198 -0.003 179.9967 179.9854 -0.0148 0.0049 -179.9956 -179.9963 0.0032 -0.0056 179.9949 179.9946 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8841 LenP2D= 29211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.64D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00243 0.00338 0.00715 0.01526 0.01561 0.01597 0.01692 0.01736 0.01757 0.01775 0.01972 0.01987 0.02007 0.02014 0.02038 0.02047 0.02077 0.02082 0.02112 0.02142 0.02150 0.02214 0.02216 0.02252 0.03992 0.04796 0.04905 0.05421 0.05544 0.05827 0.06119 0.12128 0.13613 0.14358 0.15660 0.15945 0.15966 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16021 0.16048 0.16112 0.16848 0.18505 0.21990 0.22309 0.22478 0.22679 0.23256 0.24029 0.24262 0.24346 0.24536 0.25001 0.25277 0.29265 0.30136 0.31112 0.31525 0.32996 0.33306 0.33925 0.34065 0.34193 0.34486 0.34665 0.34803 0.34835 0.34863 0.34891 0.34918 0.34939 0.34979 0.35971 0.36204 0.36651 0.39307 0.39464 0.39925 0.40151 0.40545 0.42295 0.42561 0.43439 0.44095 0.46725 0.47221 0.48363 0.48593 0.51331 0.52099 RFO step: Lambda=-1.41607273D-08. 1 2 0.00082107 0.00000033 0.00000022 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.76878 1.87514 2.89016 2.94559 2.92142 2.09397 2.65493 2.70460 2.72719 2.77055 2.69763 2.69878 2.73454 2.07262 2.72731 2.70064 2.64858 2.07190 2.06811 2.73382 2.70096 2.08497 2.10229 2.08918 2.09045 2.08639 2.60939 2.07205 2.07205 2.64941 2.06811 2.64505 2.07236 2.69185 2.07026 2.06986 1.89533 1.91984 1.99242 1.88085 1.91438 1.85825 1.89283 2.14169 2.08549 2.05448 2.08382 2.05046 2.14890 2.09411 2.08730 2.10178 2.12805 2.09672 2.05840 2.07819 2.14557 2.05943 2.11933 2.07472 2.08893 2.11992 2.09532 2.06794 2.08974 2.08997 2.10348 1.97711 1.82562 1.93928 1.91705 1.90528 1.89686 1.92807 1.95194 1.93852 1.87302 1.88755 1.88209 2.11302 2.06640 2.10377 2.11431 2.06483 2.10404 2.11833 2.09456 2.07029 2.11149 2.07195 2.09974 2.10097 2.09140 2.09082 2.08618 2.10220 2.09480 1.02810 3.11543 -1.12413 -1.47713 1.60400 0.68338 -2.51867 2.78698 -0.41508 -1.03966 -3.07383 1.13116 3.03826 1.00410 -1.07410 0.99363 -1.04054 -3.11873 3.04736 -1.15081 0.95284 -1.07238 1.01264 3.11629 0.95046 3.03548 -1.14406 3.08531 -0.06253 0.00317 3.13852 -3.08813 0.07547 -0.00400 -3.12358 -3.14103 -0.00013 0.00317 -3.13911 0.00146 -3.14141 3.14029 -0.00258 -0.00406 3.13517 3.14025 -0.00370 -0.00288 -3.13836 3.13941 0.00393 -0.00130 3.14056 3.13960 -0.00173 -0.00143 3.13999 3.14137 -0.00040 -3.14008 0.00133 0.00026 -3.14152 0.00458 -3.13468 3.12399 -0.01527 0.00003 -3.14126 -3.14138 0.00052 0.00024 -3.14134 -3.14154 0.00007 0.00136 -3.14055 -3.14050 0.00078 0.00005 3.14145 -3.14136 0.00004 0.00007 3.14152 -3.14153 -0.00008 -0.00022 3.14151 3.14156 0.00011 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 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-0.00107 -0.00123 -0.00060 -0.00040 -0.00048 -0.00074 -0.00054 -0.00062 -0.00063 -0.00043 -0.00051 0.00038 0.00039 0.00043 0.00043 0.00045 0.00048 0.00043 0.00044 0.00047 -0.00007 -0.00021 0.00009 -0.00005 0.00003 0.00006 -0.00012 -0.00010 -0.00006 0.00004 -0.00002 0.00008 -0.00008 -0.00005 -0.00012 -0.00009 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00011 -0.00012 0.00002 0.00002 -0.00001 0.00011 0.00009 0.00007 0.00006 0.00004 0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00009 0.00011 0.00006 0.00009 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00008 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 2.76880 1.87511 2.89015 2.94564 2.92142 2.09397 2.65496 2.70461 2.72723 2.77054 2.69761 2.69877 2.73453 2.07261 2.72735 2.70063 2.64860 2.07189 2.06811 2.73381 2.70094 2.08495 2.10230 2.08919 2.09042 2.08640 2.60941 2.07206 2.07205 2.64944 2.06812 2.64507 2.07237 2.69184 2.07026 2.06987 1.89521 1.91983 1.99257 1.88080 1.91434 1.85831 1.89273 2.14177 2.08543 2.05446 2.08383 2.05045 2.14890 2.09411 2.08727 2.10181 2.12807 2.09672 2.05837 2.07820 2.14556 2.05943 2.11934 2.07474 2.08890 2.11993 2.09533 2.06793 2.08971 2.08996 2.10351 1.97711 1.82546 1.93935 1.91706 1.90531 1.89691 1.92805 1.95202 1.93848 1.87300 1.88754 1.88209 2.11303 2.06643 2.10372 2.11432 2.06487 2.10400 2.11834 2.09457 2.07028 2.11150 2.07196 2.09973 2.10096 2.09137 2.09085 2.08618 2.10216 2.09484 1.02848 3.11571 -1.12385 -1.47816 1.60281 0.68239 -2.51983 2.78591 -0.41631 -1.04026 -3.07422 1.13069 3.03752 1.00355 -1.07472 0.99300 -1.04097 -3.11924 3.04773 -1.15041 0.95327 -1.07195 1.01309 3.11677 0.95088 3.03592 -1.14359 3.08524 -0.06274 0.00326 3.13847 -3.08809 0.07553 -0.00412 -3.12368 -3.14109 -0.00009 0.00315 -3.13904 0.00138 -3.14146 3.14017 -0.00267 -0.00407 3.13513 3.14027 -0.00371 -0.00290 -3.13825 3.13929 0.00395 -0.00128 3.14055 3.13971 -0.00165 -0.00136 3.14004 3.14142 -0.00037 -3.14014 0.00125 0.00022 -3.14157 0.00467 -3.13457 3.12406 -0.01519 0.00001 -3.14123 -3.14139 0.00056 0.00024 -3.14136 -3.14155 0.00004 0.00133 -3.14063 -3.14051 0.00073 0.00007 3.14145 -3.14134 0.00005 0.00005 3.14150 -3.14153 -0.00008 -0.00020 3.14153 -3.14159 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004331 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.935257e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 11 34 3 11 12 19 6 8 5 7 9 6 13 20 10 15 9 21 22 14 16 23 24 25 26 27 14 28 29 17 30 18 31 18 32 33 1.4652 0.9923 1.5294 1.5587 1.546 1.1081 1.4049 1.4312 1.4432 1.4661 1.4275 1.4281 1.4471 1.0968 1.4432 1.4291 1.4016 1.0964 1.0944 1.4467 1.4293 1.1033 1.1125 1.1055 1.1062 1.1041 1.3808 1.0965 1.0965 1.402 1.0944 1.3997 1.0966 1.4245 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 3 11 11 12 2 2 6 5 5 7 4 4 6 3 3 5 4 4 10 3 3 9 4 4 8 7 7 14 1 1 1 2 2 23 2 2 2 25 25 26 5 5 14 10 10 13 7 7 17 10 10 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 11 12 19 12 19 19 6 8 8 7 9 9 6 13 13 5 20 20 10 15 15 9 21 21 8 22 22 14 16 16 2 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 17 30 30 18 31 31 18 32 32 17 33 33 108.5944 109.9987 114.1574 107.7649 109.6858 106.4701 108.4513 122.7101 119.49 117.7132 119.3942 117.4826 123.123 119.9837 119.5932 120.4231 121.9285 120.133 117.9375 119.0714 122.9321 117.9964 121.4288 118.8724 119.6869 121.4625 120.0529 118.4844 119.7331 119.7467 120.5203 113.2799 104.6005 111.1126 109.8392 109.1647 108.6823 110.4704 111.8381 111.069 107.316 108.1485 107.8357 121.0669 118.396 120.5371 121.1411 118.3062 120.5526 121.3714 120.0095 118.6191 120.9794 118.7141 120.3065 120.3766 119.8285 119.7949 119.5295 120.4471 120.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 11 11 12 12 19 19 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 2 2 8 8 2 2 6 6 7 7 9 9 5 5 9 9 5 5 7 7 4 4 13 13 4 4 6 6 4 4 15 15 4 4 10 10 3 3 21 21 7 7 16 16 7 7 14 14 5 5 28 28 7 7 30 30 10 10 31 31 15 15 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 10 10 10 10 15 15 15 15 9 9 9 9 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 2 23 24 6 8 6 8 6 8 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 5 20 5 20 9 21 9 21 6 13 6 13 10 15 10 15 8 22 8 22 3 20 3 20 14 28 14 28 14 16 14 16 17 30 17 30 4 22 4 22 13 29 13 29 18 31 18 31 10 29 10 29 18 32 18 32 17 33 17 33 16 33 16 58.906 178.5009 -64.4079 -84.6332 91.9025 39.1549 -144.3094 159.6821 -23.7822 -59.5681 -176.1173 64.811 174.0796 57.5304 -61.5413 56.9309 -59.6183 -178.69 174.6007 -65.9364 54.5937 -61.443 58.0198 178.55 54.4571 173.9199 -65.5499 176.7755 -3.5825 0.1817 179.8237 -176.9366 4.3243 -0.229 -178.9682 -179.9678 -0.0074 0.1818 -179.8579 0.0835 -179.9893 179.9252 -0.1477 -0.2325 179.6323 179.9231 -0.2122 -0.1651 -179.8146 179.8749 0.2253 -0.0743 179.9406 179.8859 -0.0992 -0.0817 179.9079 179.9875 -0.0229 -179.9131 0.0763 0.0148 -179.9958 0.2627 -179.6041 178.9917 -0.8751 0.0016 -179.9809 -179.988 0.0296 0.0137 -179.9857 -179.9967 0.0039 0.0777 -179.9402 -179.9376 0.0445 0.0028 179.9919 -179.9867 0.0023 0.0042 179.9961 -179.9964 -0.0045 -0.0126 179.9955 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447712 0.000000 3.034712 1.513875 0.000000 5.224439 4.346976 2.833611 0.000000 4.907713 3.839072 2.438106 1.415071 0.000000 3.872362 2.533409 1.385256 2.452939 1.418790 0.000000 6.548473 5.804020 4.290514 1.457110 2.480620 3.781865 0.000000 3.513414 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85954 0.94356 0.89099 1.07943 1.18782 1.19462 0.29829 0.41775 0.42512 1.17428 0.81402 0.72292 0.60910 0.86464 0.91156 0.86526 0.05940 0.18977 0.03878 1.17436 0.81390 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AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.526191 0.000000 2.999604 1.529407 0.000000 5.086480 4.420587 2.892949 0.000000 4.908771 3.893588 2.477020 1.443168 0.000000 3.958156 2.575885 1.404929 2.486427 1.428133 0.000000 6.396036 5.886374 4.358619 1.466114 2.511814 3.820495 0.000000 3.259492 2.557838 1.431214 2.467954 2.826330 2.427423 3.825647 0.000000 4.337972 3.857333 2.470774 1.427525 2.453977 2.815813 2.544526 1.401570 0.000000 7.319766 6.691946 5.193441 2.507723 2.875712 4.303779 1.443231 4.974678 3.837185 0.000000 1.465174 1.558739 2.529696 5.127239 4.586156 3.343800 6.538654 3.387498 4.595766 7.301482 0.000000 3.859465 1.545951 2.581526 5.289974 4.452695 3.055320 6.714022 3.822780 4.993642 7.303353 2.538331 0.000000 6.094308 5.070046 3.793043 2.497863 1.447057 2.495296 2.877436 4.273365 3.782486 2.462859 5.661515 5.348335 0.000000 7.161626 6.318662 4.938491 2.873217 2.462295 3.760211 2.499358 5.128742 4.298911 1.446674 6.895379 6.685474 1.380830 0.000000 7.057047 6.784632 5.293485 2.543623 3.840155 5.028719 1.429118 4.424306 3.023106 2.462048 7.420523 7.758776 4.305104 3.789273 0.000000 8.628122 8.105034 6.596572 3.816962 4.304946 5.732955 2.484501 6.269056 5.027374 1.429286 8.691119 8.726421 3.762399 2.497172 2.823323 0.000000 8.387238 8.159236 6.654374 3.825081 4.979700 6.272187 2.468628 5.825573 4.424724 2.837509 8.768795 9.086082 5.138097 4.284178 1.402008 2.440013 0.000000 9.102493 8.750656 7.222752 4.331993 5.173623 6.575225 2.866324 6.629485 5.269586 2.462015 9.343724 9.523466 4.924374 3.782090 2.452457 1.399698 1.424468 0.000000 2.718818 1.108081 2.145013 4.865554 4.610095 3.427853 6.309953 2.622016 4.014824 7.274109 2.153344 2.168446 5.895015 7.067468 7.028367 8.652435 8.426413 9.161526 0.000000 4.349885 2.803343 2.173443 3.466497 2.170299 1.096783 4.680587 3.432064 3.912337 4.907465 3.431944 2.772875 2.689247 4.066162 5.976597 6.311488 7.149121 7.298174 3.810812 0.000000 3.129347 2.740101 2.183088 3.455928 3.922617 3.419006 4.707519 1.096403 2.165321 5.952677 3.483209 4.107448 5.369637 6.201056 5.073476 7.186794 6.463229 7.409873 2.364643 4.338819 0.000000 4.910423 4.708019 3.448757 2.190959 3.455436 3.909734 2.790883 2.150619 1.094395 4.220144 5.390062 5.921911 4.680947 4.972269 2.709861 5.194367 4.058662 5.140309 4.673083 5.006399 2.466574 0.000000 2.044271 2.194152 3.485970 6.195652 5.635707 4.332601 7.620713 4.313247 5.596843 8.388303 1.103319 2.756039 6.678791 7.945815 8.480220 9.784293 9.840167 10.437371 2.478160 4.290343 4.227220 6.340081 0.000000 2.135087 2.192218 2.805715 5.111512 4.341400 3.139609 6.455898 3.865306 4.877897 7.023081 1.112483 2.782425 5.193308 6.449712 7.473734 8.403661 8.759785 9.179849 3.078177 2.976715 4.219738 5.773912 1.800352 0.000000 4.128615 2.192634 3.527576 6.332336 5.539198 4.129857 7.772731 4.654044 5.920540 8.397443 2.795269 1.105549 6.433827 7.779485 8.772619 9.822111 10.119618 10.599603 2.474934 3.812277 4.737326 6.785219 2.555376 3.164840 0.000000 4.191004 2.210429 2.916655 5.354986 4.280018 2.907068 6.715554 4.315629 5.328107 7.106643 2.788364 1.106220 4.925974 6.302355 7.891241 8.522078 9.160236 9.446030 3.103760 2.254409 4.799849 6.345144 3.088258 2.572965 1.781566 0.000000 4.705148 2.199121 2.818044 5.228636 4.439990 3.189598 6.592288 3.919021 4.974394 7.163681 3.511302 1.104072 5.296875 6.575213 7.615991 8.554809 8.912665 9.337247 2.555440 2.983824 4.231893 5.872662 3.784713 3.789328 1.789302 1.786300 0.000000 6.316086 5.147437 4.107378 3.480637 2.192115 2.704887 3.973835 4.887054 4.644247 3.461045 5.671499 5.150128 1.096481 2.155812 5.401577 4.651023 6.207670 5.898710 6.082320 2.433232 5.965338 5.618525 6.605598 5.057811 6.189574 4.532742 5.137206 0.000000 8.090512 7.224475 5.911352 3.969595 3.460875 4.649252 3.481002 6.198065 5.395383 2.190772 7.756405 7.456739 2.155977 1.096481 4.650910 2.705557 4.898429 4.101485 8.028622 4.767601 7.277972 6.053820 8.781603 7.212045 8.536698 6.962364 7.336161 2.495320 0.000000 6.700753 6.564418 5.158938 2.787905 4.218391 5.190647 2.191928 4.056361 2.708230 3.461333 7.199792 7.665819 4.974104 4.684421 1.094395 3.917414 2.152484 3.434894 6.648223 6.226695 4.497444 2.031438 8.212580 7.406248 8.613908 7.938748 7.539886 6.055496 5.622438 0.000000 9.390197 8.802048 7.328850 4.685554 4.920767 6.323926 3.470792 7.153372 5.981502 2.179816 9.360796 9.298829 4.082584 2.705834 3.919925 1.096647 3.439399 2.170476 9.429105 6.752314 8.119118 6.234323 10.445078 8.971590 10.399736 8.986819 9.121977 4.784556 2.450107 5.014058 0.000000 9.007366 8.905025 7.434759 4.707731 5.957270 7.189519 3.457232 6.465108 5.075798 3.933043 9.503109 9.907104 6.209712 5.379711 2.166518 3.430967 1.095535 2.186360 9.072107 8.115166 6.966606 4.502003 10.552763 9.572322 10.910210 10.055847 9.726474 7.286829 5.976100 2.471152 4.343899 0.000000 10.159103 9.845739 8.317864 5.427317 6.240937 7.651372 3.961616 7.711668 6.342065 3.456296 10.424747 10.606389 5.894254 4.666120 3.441931 2.170873 2.188653 1.095325 10.252650 8.344569 8.468677 6.151385 11.520420 10.242574 11.686024 10.510826 10.404784 6.816606 4.798777 4.331995 2.508144 2.516886 0.000000 0.992284 2.700442 2.621800 4.244023 4.200931 3.471580 5.490015 2.661538 3.535239 6.436310 2.014583 4.136552 5.405591 6.374130 6.122482 7.710810 7.432947 8.148834 2.995935 4.038725 2.716145 4.099583 2.876536 2.425028 4.630503 4.399304 4.861721 5.751962 7.327928 5.793525 8.495344 8.055946 9.196918 0.000000 1.0609993 0.2132710 0.1911599 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8815 LenP2D= 29073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.377520984359 -731.480941381583 -0.103420397224 -731.648541033617 -0.167599652034 -731.655839634872 -0.007298601255 -731.660683436903 -0.004843802031 -731.661328748052 -0.000645311149 -731.661359600616 -0.000030852565 -731.661363466838 -0.000003866222 -731.661184448981 0.000179017857 -731.661184803684 -0.000000354702 -731.661184722090 0.000000081594 -731.661185072660 -0.000000350570 -731.661185077788 -0.000000005128 -731.661185078325 -0.000000000536 -731.661185078399 -0.000000000075 -731.661185078374 0.000000000025 -731.661185078 16 7.286192961041e+02 -4.102726401126e+03 1.441545663225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69666461e-01 3.06987355e-01 4.65405984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005457857 -0.015691858 -0.019158873 0.007847063 -0.001673632 0.003306746 0.011700706 -0.011235097 0.001227016 -0.008013665 -0.010644279 -0.000624388 0.003127557 0.016307747 0.000137262 -0.005595130 0.005989772 -0.000831592 0.007829236 -0.009934780 0.000601881 0.006838501 -0.002455683 -0.000347905 -0.013705019 -0.004139088 -0.001095768 -0.002653168 0.015130458 -0.000082914 0.008851582 -0.001992546 0.002789841 0.001609782 0.000325024 0.007691697 0.020064228 -0.002336577 0.001510736 -0.020365588 -0.001936254 -0.001554590 0.011458789 -0.003142387 0.000832328 0.002775675 0.009200336 0.000253855 -0.010642093 -0.006066746 -0.000846675 -0.011301421 -0.005673623 -0.000892192 -0.002802275 0.008722101 -0.003617942 0.001829163 0.004785162 0.000342978 0.002872805 -0.003165237 0.000571485 0.001784360 -0.002115493 0.000066702 -0.002042707 0.003877839 0.004646125 -0.000875548 0.007492022 0.005027717 0.006363799 -0.000283613 -0.000432861 -0.001050152 0.006438677 -0.001764332 -0.002221089 -0.001195718 0.003988643 0.001959699 0.004367284 0.000184241 -0.001904665 0.004064955 -0.000132287 -0.001727860 -0.002656562 -0.000116697 -0.002054987 0.004488964 -0.000142604 -0.001807202 -0.004189916 -0.000163283 -0.004714733 0.000562392 -0.000343464 -0.008893501 -0.001223646 -0.001030886 0.020365588 0.006472418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.668876620052 -731.668906513862 -0.000029893810 -731.668906281772 0.000000232090 -731.668906678510 -0.000000396738 -731.668906687266 -0.000000008756 -731.668906692588 -0.000000005322 -731.668906692877 -0.000000000289 -731.668906692888 -0.000000000011 -731.668906692865 0.000000000023 -731.668906693 9 7.278424357122e+02 -4.079817495906e+03 1.430544430074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751873 -9.941187 -9.922877 -9.922654 -9.921605 -9.920311 -9.918688 -9.912819 -9.911544 -9.910893 -9.910717 -9.910258 -9.910149 -9.909915 -9.909683 -9.909570 -9.908771 -9.892859 -0.919810 -0.806730 -0.778522 -0.744369 -0.725175 -0.697818 -0.688890 -0.654487 -0.653025 -0.610560 -0.583164 -0.569726 -0.556294 -0.540127 -0.517631 -0.480911 -0.472367 -0.455630 -0.446480 -0.430954 -0.425009 -0.400708 -0.395033 -0.387744 -0.385197 -0.381914 -0.368626 -0.363593 -0.360262 -0.354409 -0.346857 -0.339408 -0.325371 -0.320411 -0.310717 -0.303051 -0.293258 -0.285941 -0.283413 -0.268690 -0.256455 -0.241513 -0.215212 -0.203893 -0.197681 -0.074663 -0.068185 -0.034744 -0.010469 0.026972 0.054986 0.076697 0.081186 0.088927 0.098799 0.105852 0.114335 0.118430 0.123052 0.126830 0.128357 0.131595 0.143699 0.147133 0.150017 0.166959 0.176312 0.178000 0.184929 0.188370 0.191611 0.204665 0.210666 0.212978 0.223128 0.228167 0.236389 0.240890 0.250921 0.256282 0.258704 0.273964 0.277842 0.285274 0.290939 0.295914 0.304202 0.312357 0.317591 0.320330 0.325489 0.335074 0.339100 0.349051 0.354794 0.358844 0.360913 0.366497 0.371113 0.376614 0.379876 0.382839 0.389195 0.389767 0.400476 0.405494 0.409479 0.414179 0.420631 0.425448 0.431347 0.434780 0.441202 0.459094 0.478523 0.485087 0.498011 0.504349 0.515021 0.520747 0.535314 0.552306 0.561091 0.580853 0.597556 0.599708 0.614299 0.616287 0.622517 0.643378 0.647476 0.667149 0.685431 0.696210 0.719588 0.754976 0.800988 0.810464 0.818241 0.837063 0.840643 0.873778 0.890149 0.917444 0.924096 0.938552 0.947204 0.956637 0.967654 0.987911 0.994803 1.006819 1.014488 1.023988 1.043735 1.067812 1.083194 1.100586 1.120747 1.142284 1.145398 1.150459 1.175242 1.190796 1.204260 1.226409 1.233222 1.254649 1.279487 1.337297 1.365438 1.400117 1.434490 1.447393 1.513614 1.665994 22.265512 22.452846 22.490929 22.527803 22.569022 22.584038 22.604009 22.611060 22.639498 22.675704 22.684688 22.693357 22.744496 22.759282 22.775986 22.779591 22.809046 41.497328 29.118838 15.959714 15.953934 15.952677 15.953152 15.953547 15.954905 15.957432 15.953742 15.955293 15.953544 15.955242 15.954154 15.954224 15.954265 15.954663 15.952743 15.956956 2.532500 1.473773 1.491596 1.508520 1.515236 1.558443 1.609321 1.643724 1.651888 1.537101 1.459704 1.518414 1.415873 1.486747 1.440090 1.242965 1.271847 1.319898 1.348923 1.241361 1.334935 1.287141 1.341244 1.238406 1.286255 1.217989 1.391962 1.168193 1.067395 1.288859 1.338195 1.225495 1.232011 1.134896 1.467221 1.264779 1.595158 1.444666 1.071918 1.905424 1.182191 1.151033 2.026574 1.407742 1.234591 1.410857 1.399228 1.405780 1.480905 1.570624 1.519370 1.475496 1.297927 1.246378 1.137259 1.213540 1.167233 1.071504 1.324807 1.226504 1.301935 1.206269 1.388295 1.378566 1.435047 1.354525 1.248943 1.451896 1.105780 1.597878 1.180594 1.236624 1.366111 1.402122 1.303345 1.204617 1.213455 1.240171 1.358094 1.276837 1.298651 1.472620 1.165460 1.456534 1.456132 1.448222 1.640429 1.606485 1.863458 1.753553 1.741359 1.537904 1.504485 1.607844 1.583044 1.632097 1.687299 1.586068 2.072439 1.701253 1.622131 1.518206 2.245078 1.614421 1.868503 1.869911 2.048000 2.092204 2.007275 2.153238 1.891622 2.125771 2.294642 1.882655 2.021141 2.064487 1.900700 1.637229 1.864152 2.281028 1.803022 2.005037 2.105123 2.177431 1.828001 2.374219 2.535875 2.699913 2.417575 2.733984 2.166436 3.160624 2.468219 2.892039 2.559986 2.022838 2.301049 2.541270 2.385748 2.458324 2.390882 2.533889 2.704805 2.872670 2.946281 2.988641 2.932162 2.895065 2.954752 2.859239 2.888903 2.921252 2.981841 2.791145 2.910303 2.968037 2.713642 2.652883 2.821346 2.620378 2.639846 2.772047 2.935725 2.824459 2.706696 2.936509 2.735533 3.013687 2.810442 2.855595 2.877283 2.937649 2.912170 2.853973 2.920993 4.751552 57.411922 57.408285 57.408581 57.401866 57.402142 57.405433 57.402619 57.398596 57.414541 57.398794 57.398494 57.396844 57.403965 57.396940 57.394534 57.386920 57.378191 105.850697 7.278424357122D+02 PT2847.400S 2017-11-29T11:28:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.429416 -0.249741 0.548225 0.201004 0.416350 -0.634316 0.206293 -0.523317 -0.372229 0.418362 -0.355860 -0.733797 -0.493239 -0.473062 -0.369006 -0.436510 -0.268219 -0.249026 0.228950 0.248787 0.253880 0.223276 0.214681 0.197020 0.224761 0.210605 0.234342 0.241755 0.239242 0.223469 0.244015 0.232302 0.232786 0.347635 0.00000 -9.92031 -9.91869 -9.91282 -9.91154 -9.91089 -9.91072 -9.91026 -9.91015 -9.90991 -9.90968 -9.90957 -9.90877 -9.89286 -0.91981 -0.80673 -0.77852 -0.74437 -0.72517 -0.69782 -0.68889 -0.65449 -0.65303 -0.61056 -0.58316 -0.56973 -0.55629 -0.54013 -0.51763 -0.48091 -0.47237 -0.45563 -0.44648 -0.43095 -0.42501 -0.40071 -0.39503 -0.38774 -0.38520 -0.38191 -0.36863 -0.36359 -0.36026 -0.35441 -0.34686 -0.33941 -0.32537 -0.32041 -0.31072 -0.30305 -0.29326 -0.28594 -0.28341 -0.26869 -0.25645 -0.24151 -0.21521 -0.20389 -0.19768 -0.07466 -0.06818 -0.03474 -0.01047 0.02697 0.05499 0.07670 0.08119 0.08893 0.09880 0.10585 0.11434 0.11843 0.12305 0.12683 0.12836 0.13160 0.14370 0.14713 0.15002 0.16696 0.17631 0.17800 0.18493 0.18837 0.19161 0.20466 0.21067 0.21298 0.22313 0.22817 0.23639 0.24089 0.25092 0.25628 0.25870 0.27396 0.27784 0.28527 0.29094 0.29591 0.30420 0.31236 0.31759 0.32033 0.32549 0.33507 0.33910 0.34905 0.35479 0.35884 0.36091 0.36650 0.37111 0.37661 0.37988 0.38284 0.38920 0.38977 0.40048 0.40549 0.40948 0.41418 0.42063 0.42545 0.43135 0.43478 0.44120 0.45909 0.47852 0.48509 0.49801 0.50435 0.51502 0.52075 0.53531 0.55231 0.56109 0.58085 0.59756 0.59971 0.61430 0.61629 0.62252 0.64338 0.64748 0.66715 0.68543 0.69621 0.71959 0.75498 0.80099 0.81046 0.81824 0.83706 0.84064 0.87378 0.89015 0.91744 0.92410 0.93855 0.94720 0.95664 0.96765 0.98791 0.99480 1.00682 1.01449 1.02399 1.04373 1.06781 1.08319 1.10059 1.12075 1.14228 1.14540 1.15046 1.17524 1.19080 1.20426 1.22641 1.23322 1.25465 1.27949 1.33730 1.36544 1.40012 1.43449 1.44739 1.51361 1.66599 22.26551 22.45285 22.49093 22.52780 22.56902 22.58404 22.60401 22.61106 22.63950 22.67570 22.68469 22.69336 22.74450 22.75928 22.77599 22.77959 22.80905 41.49733 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 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-0.000000132 -0.000001852 0.000005497 -0.000000169 0.000024526 0.000009655 0.000012396 220.1812999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000218302 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21209.inp" -scrdir="/scratch/" chk=000218302-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 000218302 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000034 0.106722 0.029627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.752072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.7617090176 212 496 212 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.526192 0.000000 2.999604 1.529407 0.000000 5.086480 4.420587 2.892949 0.000000 4.908771 3.893588 2.477020 1.443168 0.000000 3.958156 2.575885 1.404929 2.486426 1.428132 0.000000 6.396036 5.886375 4.358619 1.466115 2.511814 3.820495 0.000000 3.259493 2.557838 1.431214 2.467954 2.826330 2.427424 3.825647 0.000000 4.337972 3.857334 2.470774 1.427525 2.453978 2.815813 2.544527 1.401570 0.000000 7.319766 6.691946 5.193440 2.507723 2.875712 4.303778 1.443230 4.974677 3.837185 0.000000 1.465174 1.558739 2.529696 5.127239 4.586156 3.343801 6.538654 3.387498 4.595766 7.301482 0.000000 3.859464 1.545950 2.581526 5.289973 4.452694 3.055320 6.714022 3.822780 4.993642 7.303353 2.538331 0.000000 6.094309 5.070047 3.793043 2.497863 1.447057 2.495296 2.877436 4.273365 3.782486 2.462859 5.661516 5.348335 0.000000 7.161625 6.318661 4.938490 2.873216 2.462295 3.760210 2.499357 5.128742 4.298911 1.446674 6.895378 6.685474 1.380829 0.000000 7.057047 6.784633 5.293484 2.543623 3.840155 5.028719 1.429118 4.424306 3.023106 2.462047 7.420523 7.758776 4.305104 3.789273 0.000000 8.628122 8.105034 6.596572 3.816963 4.304946 5.732954 2.484501 6.269056 5.027374 1.429286 8.691119 8.726421 3.762398 2.497172 2.823323 0.000000 8.387239 8.159236 6.654374 3.825081 4.979701 6.272187 2.468628 5.825573 4.424724 2.837509 8.768795 9.086082 5.138097 4.284178 1.402009 2.440014 0.000000 9.102493 8.750656 7.222751 4.331993 5.173623 6.575224 2.866323 6.629485 5.269586 2.462014 9.343724 9.523466 4.924374 3.782090 2.452457 1.399699 1.424467 0.000000 2.718818 1.108081 2.145013 4.865554 4.610095 3.427853 6.309953 2.622017 4.014825 7.274108 2.153344 2.168445 5.895015 7.067467 7.028367 8.652435 8.426414 9.161525 0.000000 4.349886 2.803343 2.173443 3.466497 2.170298 1.096783 4.680587 3.432065 3.912337 4.907465 3.431944 2.772875 2.689247 4.066162 5.976597 6.311488 7.149121 7.298173 3.810812 0.000000 3.129347 2.740101 2.183088 3.455928 3.922618 3.419007 4.707520 1.096403 2.165321 5.952677 3.483209 4.107447 5.369637 6.201055 5.073476 7.186795 6.463230 7.409873 2.364643 4.338819 0.000000 4.910423 4.708018 3.448756 2.190959 3.455436 3.909734 2.790883 2.150619 1.094394 4.220143 5.390062 5.921910 4.680947 4.972268 2.709861 5.194367 4.058663 5.140309 4.673083 5.006399 2.466574 0.000000 2.044271 2.194152 3.485970 6.195651 5.635707 4.332601 7.620713 4.313247 5.596843 8.388303 1.103319 2.756038 6.678792 7.945814 8.480220 9.784293 9.840167 10.437371 2.478159 4.290343 4.227219 6.340080 0.000000 2.135088 2.192218 2.805715 5.111512 4.341400 3.139609 6.455898 3.865307 4.877897 7.023081 1.112483 2.782425 5.193308 6.449711 7.473734 8.403661 8.759785 9.179848 3.078177 2.976714 4.219737 5.773911 1.800353 0.000000 4.128616 2.192634 3.527577 6.332336 5.539198 4.129858 7.772732 4.654045 5.920541 8.397443 2.795270 1.105549 6.433828 7.779485 8.772620 9.822111 10.119619 10.599603 2.474934 3.812278 4.737327 6.785219 2.555376 3.164840 0.000000 4.191004 2.210429 2.916655 5.354986 4.280018 2.907068 6.715554 4.315629 5.328108 7.106643 2.788365 1.106220 4.925975 6.302354 7.891241 8.522078 9.160236 9.446029 3.103760 2.254409 4.799849 6.345144 3.088258 2.572965 1.781567 0.000000 4.705149 2.199121 2.818044 5.228636 4.439990 3.189599 6.592288 3.919021 4.974394 7.163680 3.511302 1.104073 5.296875 6.575213 7.615991 8.554808 8.912665 9.337246 2.555440 2.983824 4.231893 5.872662 3.784713 3.789328 1.789302 1.786300 0.000000 6.316086 5.147437 4.107378 3.480637 2.192114 2.704886 3.973835 4.887054 4.644247 3.461045 5.671499 5.150128 1.096481 2.155812 5.401577 4.651023 6.207670 5.898710 6.082320 2.433231 5.965337 5.618525 6.605597 5.057810 6.189575 4.532742 5.137206 0.000000 8.090512 7.224475 5.911352 3.969595 3.460875 4.649251 3.481002 6.198065 5.395384 2.190773 7.756405 7.456739 2.155977 1.096482 4.650911 2.705557 4.898430 4.101486 8.028622 4.767601 7.277972 6.053821 8.781603 7.212045 8.536699 6.962364 7.336161 2.495320 0.000000 6.700754 6.564418 5.158938 2.787906 4.218391 5.190648 2.191928 4.056361 2.708229 3.461333 7.199792 7.665819 4.974105 4.684420 1.094395 3.917415 2.152484 3.434894 6.648224 6.226695 4.497445 2.031439 8.212580 7.406248 8.613909 7.938749 7.539886 6.055496 5.622439 0.000000 9.390197 8.802048 7.328850 4.685555 4.920768 6.323926 3.470792 7.153372 5.981502 2.179816 9.360797 9.298830 4.082584 2.705835 3.919925 1.096647 3.439400 2.170476 9.429105 6.752314 8.119119 6.234324 10.445078 8.971591 10.399737 8.986819 9.121977 4.784556 2.450107 5.014058 0.000000 9.007366 8.905025 7.434759 4.707731 5.957270 7.189519 3.457233 6.465107 5.075797 3.933043 9.503109 9.907104 6.209712 5.379712 2.166518 3.430968 1.095534 2.186361 9.072107 8.115166 6.966607 4.502003 10.552763 9.572322 10.910211 10.055847 9.726474 7.286830 5.976101 2.471151 4.343899 0.000000 10.159104 9.845739 8.317864 5.427318 6.240938 7.651372 3.961616 7.711668 6.342065 3.456296 10.424747 10.606390 5.894254 4.666121 3.441931 2.170874 2.188653 1.095326 10.252650 8.344569 8.468677 6.151386 11.520421 10.242574 11.686024 10.510826 10.404784 6.816607 4.798777 4.331995 2.508144 2.516886 0.000000 0.992283 2.700442 2.621801 4.244023 4.200931 3.471581 5.490015 2.661539 3.535240 6.436309 2.014583 4.136552 5.405591 6.374129 6.122482 7.710811 7.432947 8.148834 2.995935 4.038725 2.716145 4.099584 2.876536 2.425028 4.630504 4.399305 4.861721 5.751962 7.327929 5.793526 8.495344 8.055946 9.196918 0.000000 C17H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,8,9,6,11,2,10,3,5,7,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:34OCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s5;s4;s3;s4s8;s7;s1s2;s2;s5;s10s13;s7;s10;s15;s16s17;s2;s6;s8;s9;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0609992 0.2132710 0.1911599 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= 9870 NPrTT= 50512 LenC2= 8815 LenP2D= 29073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.406144223952 -731.500741138302 -0.094596914351 -731.654035281675 -0.153294143373 -731.662423403171 -0.008388121495 -731.668047789856 -0.005624386685 -731.668736983379 -0.000689193523 -731.668774359313 -0.000037375934 -731.668778786780 -0.000004427467 -731.668897200579 -0.000118413799 -731.668897267079 -0.000000066500 -731.668897406745 -0.000000139667 -731.668897536589 -0.000000129844 -731.668897543724 -0.000000007135 -731.668897544482 -0.000000000758 -731.668897544527 -0.000000000045 -731.668897544525 0.000000000002 -731.668897545 16 7.278424873429e+02 -4.079817686688e+03 1.430544592783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736091. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 8.60D+02 1.95D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.51D+02 2.01D+00. 102 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 7.58D-01 6.40D-02. 102 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.96D-04 1.39D-03. 70 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 4.47D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 3.59D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.69D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.991 -8.145 185.522 12.584 14.406 96.057 601.145 -11.935 411.938 33.159 49.817 154.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.600S 2017-11-29T11:39:10.000+01:00 -18.75187 -9.94118 -9.92287 -9.92265 -9.92160 -9.92031 -9.91869 -9.91282 -9.91154 -9.91089 -9.91071 -9.91026 -9.91015 -9.90991 -9.90968 -9.90957 -9.90877 -9.89286 -0.91981 -0.80673 -0.77852 -0.74437 -0.72517 -0.69781 -0.68889 -0.65448 -0.65302 -0.61056 -0.58316 -0.56972 -0.55629 -0.54013 -0.51763 -0.48091 -0.47237 -0.45563 -0.44648 -0.43095 -0.42501 -0.40071 -0.39503 -0.38774 -0.38520 -0.38191 -0.36862 -0.36359 -0.36026 -0.35441 -0.34685 -0.33941 -0.32537 -0.32041 -0.31071 -0.30305 -0.29326 -0.28594 -0.28341 -0.26869 -0.25645 -0.24151 -0.21521 -0.20389 -0.19768 -0.07466 -0.06818 -0.03474 -0.01047 0.02697 0.05499 0.07670 0.08119 0.08893 0.09879 0.10585 0.11433 0.11843 0.12306 0.12683 0.12836 0.13160 0.14370 0.14714 0.15002 0.16696 0.17631 0.17800 0.18493 0.18837 0.19162 0.20467 0.21067 0.21298 0.22313 0.22820 0.23639 0.24089 0.25092 0.25628 0.25873 0.27396 0.27784 0.28528 0.29095 0.29593 0.30420 0.31236 0.31760 0.32034 0.32550 0.33510 0.33911 0.34908 0.35480 0.35886 0.36091 0.36651 0.37111 0.37662 0.37990 0.38284 0.38920 0.38977 0.40049 0.40550 0.40949 0.41419 0.42064 0.42546 0.43136 0.43479 0.44120 0.45909 0.47853 0.48509 0.49801 0.50436 0.51502 0.52074 0.53532 0.55230 0.56108 0.58088 0.59756 0.59971 0.61430 0.61629 0.62251 0.64338 0.64747 0.66715 0.68543 0.69621 0.71960 0.75497 0.80099 0.81047 0.81825 0.83706 0.84066 0.87375 0.89015 0.91744 0.92410 0.93855 0.94721 0.95664 0.96765 0.98792 0.99482 1.00682 1.01451 1.02398 1.04374 1.06782 1.08319 1.10059 1.12074 1.14229 1.14539 1.15046 1.17523 1.19082 1.20429 1.22643 1.23320 1.25465 1.27947 1.33730 1.36543 1.40014 1.43451 1.44741 1.51362 1.66599 22.26551 22.45285 22.49093 22.52780 22.56902 22.58404 22.60401 22.61106 22.63950 22.67571 22.68469 22.69336 22.74450 22.75928 22.77599 22.77959 22.80905 41.49733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.440759 -0.241865 0.493610 0.208880 0.420474 -0.622435 0.215166 -0.492073 -0.384291 0.418389 -0.325072 -0.722819 -0.494668 -0.476808 -0.373974 -0.431754 -0.256948 -0.249468 0.226319 0.240023 0.258353 0.225234 0.215633 0.184196 0.221334 0.204819 0.234191 0.238191 0.235734 0.224285 0.239867 0.228237 0.229798 0.350200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.090559 -0.015546 0.493610 0.208880 0.420474 -0.382412 0.215166 -0.233721 -0.159057 0.418389 0.074757 -0.062474 -0.256477 -0.241074 -0.149689 -0.191888 -0.028711 -0.019671 0.00000 4.63875979e-01 5.61525028e-01 -3.73006373e-01 3.18990597e+02 -8.14488412e+00 1.85521751e+02 1.25840678e+01 1.44056316e+01 9.60568614e+01 -11.9062 -0.0007 0.0004 0.0005 0.9234 6.4844 15.9989 46.1584 96.5317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6641 46.1340 96.5188 102.8884 136.8034 144.1422 195.7372 208.2055 229.2624 232.3913 271.7815 349.3783 371.7334 387.0160 395.3670 416.1518 440.6664 459.8623 486.2764 500.2337 537.4110 548.1672 549.7698 575.3978 653.8730 659.6585 713.1372 733.5403 758.3057 758.6984 799.5324 831.1740 843.6480 852.6393 869.6776 888.1486 909.0038 919.2659 924.5486 956.0793 969.5083 983.4571 988.6044 991.6284 992.9044 1039.3493 1041.1439 1080.1810 1098.6701 1111.2754 1152.7501 1162.5627 1166.2675 1177.6159 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