Gaussian 09 GINC-KIMIK2064 CBGUSER 000226305 EM64L-G09RevD.01 12-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 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11176.inp" -scrdir="/scratch/" chk=000226305.chk nprocshared=4 mem=3800MB #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 000226305 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 15 15 15 12 36 12 14 9 14 29 6 7 16 17 8 18 19 9 20 21 10 22 23 12 24 11 25 26 13 27 28 30 31 32 15 33 34 35 1.358 0.981 1.2248 1.2282 1.4448 1.3845 1.0163 1.5311 1.5338 1.0965 1.097 1.5334 1.0969 1.0969 1.5302 1.098 1.0985 1.5311 1.0969 1.0971 1.5163 1.0961 1.5313 1.097 1.0969 1.521 1.0964 1.0966 1.0945 1.0944 1.0946 1.5053 1.0934 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 12 9 9 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 4 4 4 7 7 12 8 8 8 11 11 25 10 10 10 13 13 27 1 1 2 11 11 11 30 30 31 3 3 4 14 14 14 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 36 14 29 29 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 2 9 9 30 31 32 31 32 32 4 15 15 33 34 35 34 35 35 111.8864 123.1689 117.9539 118.7009 113.298 109.0201 109.0446 109.6563 108.8159 106.7988 113.4085 108.9519 109.3462 109.3023 108.8377 106.7821 115.1237 108.5584 108.7657 108.4631 109.7148 105.8037 113.4694 109.2455 108.8892 109.2979 108.9598 106.7602 110.8251 105.604 108.6101 111.5543 111.1131 108.941 113.2516 109.0045 109.3347 109.3071 108.9632 106.7755 113.6422 109.3086 109.2656 108.9364 108.645 106.8178 122.7698 112.3431 124.8624 110.8797 110.3545 110.8404 108.1865 108.2971 108.1867 125.901 121.8411 112.2491 109.6493 109.4169 110.4083 109.2804 108.5942 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 14 14 14 29 29 29 9 9 29 29 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 7 7 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 9 9 9 9 9 9 14 14 14 14 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 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 2 9 7 12 24 7 12 24 3 15 3 15 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 12 24 4 12 24 4 12 24 11 25 26 11 25 26 11 25 26 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 0.6394 178.9114 151.7922 -87.255 29.4664 -33.1023 87.8505 -155.4281 0.0072 178.9353 -175.0638 3.8644 176.1714 -61.8568 54.5099 -61.4279 60.5439 176.9106 54.8293 176.801 -66.8322 -176.8088 -55.0458 59.6296 61.1447 -177.0922 -62.4169 -55.3382 66.4249 -178.8998 176.9325 -60.846 55.4035 55.1561 177.3777 -66.3728 -61.1222 61.0993 177.3488 -65.4582 177.1758 55.3972 172.7272 55.3612 -66.4174 57.5992 -59.7667 178.4546 -176.9713 61.1185 -55.2635 60.8363 -61.0739 -177.456 -55.4818 -177.392 66.226 145.2205 -36.5504 -94.3026 83.9265 28.7236 -153.0473 -177.0625 61.0169 -55.5485 -55.3217 -177.2422 66.1923 61.0218 -60.8988 -177.4642 60.2122 -179.9324 -60.1021 -177.6609 -57.8055 62.0249 -61.6472 58.2083 178.0386 -15.1041 104.7378 -134.7146 165.918 -74.2401 46.3075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 43743 LenC2= 7427 LenP2D= 23709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.35D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00236 0.00251 0.00301 0.00327 0.00350 0.00354 0.00356 0.00449 0.00489 0.01255 0.02045 0.02246 0.03436 0.03456 0.03484 0.03502 0.03528 0.03541 0.03699 0.04191 0.04755 0.04793 0.04802 0.04805 0.04822 0.04858 0.05352 0.05536 0.05607 0.05772 0.06435 0.06974 0.07674 0.08208 0.08277 0.08376 0.08441 0.08450 0.08456 0.11933 0.12179 0.12239 0.12271 0.12285 0.12297 0.14922 0.15503 0.15965 0.15999 0.16004 0.16044 0.16181 0.16275 0.16888 0.18173 0.21820 0.21851 0.21903 0.21926 0.22045 0.22542 0.22929 0.24156 0.25189 0.26046 0.26130 0.28325 0.29127 0.29290 0.29327 0.29354 0.29607 0.30403 0.32246 0.32444 0.33829 0.33933 0.33977 0.34009 0.34019 0.34026 0.34028 0.34035 0.34052 0.34077 0.34095 0.34191 0.34237 0.34294 0.34296 0.34334 0.34419 0.34564 0.35277 0.39249 0.45080 0.47873 0.49524 0.51144 0.82714 0.91853 RFO step: Lambda=-7.25469381D-09. 1 2 3 0.00117081 0.00000193 0.00000000 0.00000184 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.63393 1.88162 2.36740 2.39879 2.77194 2.62385 1.93386 2.91969 2.91555 2.09278 2.09339 2.92060 2.09863 2.09834 2.95435 2.09189 2.09599 2.91986 2.09728 2.09785 2.88144 2.09096 2.92137 2.09844 2.09845 2.91767 2.09628 2.09608 2.09117 2.08937 2.09112 2.88238 2.08591 2.08522 2.08534 1.91402 2.12637 2.03796 2.10032 1.95913 1.91084 1.91814 1.91148 1.91002 1.85110 1.96982 1.91156 1.91176 1.90678 1.90579 1.85457 1.96742 1.91768 1.91886 1.88228 1.90221 1.87265 1.97825 1.90640 1.90664 1.90808 1.90763 1.85263 1.98252 1.88727 1.87286 1.91470 1.88929 1.91636 1.97669 1.90924 1.90901 1.90528 1.90586 1.85373 1.97254 1.90465 1.90458 1.91227 1.91236 1.85364 2.13999 1.94805 2.19451 1.93712 1.94687 1.93707 1.88104 1.87760 1.88132 2.13142 2.13757 2.01417 1.90419 1.90179 1.98206 1.87004 1.89964 1.90288 -0.00096 3.10436 1.79037 -2.36325 -0.29706 -1.55635 0.57321 2.63940 -0.07541 3.07368 -3.00468 0.14441 3.13730 -1.01750 1.01004 -1.01923 1.10916 3.13669 1.00735 3.13574 -1.11991 -3.12189 -1.02204 1.03515 1.03500 3.13485 -1.09114 -0.98733 1.11252 -3.11347 3.13595 -1.01516 1.00427 1.00487 3.13695 -1.12681 -1.01662 1.11546 3.13489 -1.08492 3.08400 0.99314 3.07820 0.96394 -1.12692 1.05061 -1.06366 3.12867 3.13802 1.00855 -1.01512 1.00687 -1.12260 3.13693 -1.01404 3.13967 1.11601 2.89256 -0.28667 -1.21991 1.88404 0.85433 -2.32491 3.13876 1.00647 -1.01206 -1.01274 3.13815 1.11963 1.00695 -1.12534 3.13932 1.04350 3.14141 -1.04354 -3.11166 -1.01375 1.08448 -1.08451 1.01341 3.11164 -1.04754 0.98878 3.11342 2.08653 -2.16034 -0.03570 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 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0.00003 0.00002 0.00003 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00023 -0.00021 -0.00018 -0.00022 -0.00019 -0.00017 -0.00023 -0.00020 -0.00018 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00031 0.00030 0.00031 0.00030 0.00029 0.00028 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00352 0.00361 0.00347 0.00388 0.00398 0.00384 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00001 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0.00015 0.00014 0.00026 0.00027 0.00027 0.00008 0.00010 0.00010 0.00002 -0.00001 -0.00003 -0.00002 0.00007 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00007 -0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00003 -0.00003 0.00006 0.00006 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00005 -0.00008 0.00002 0.00003 -0.00011 0.00007 0.00007 -0.00007 0.00007 0.00002 0.00031 0.00036 0.00030 -0.00028 -0.00023 -0.00029 -0.00043 -0.00062 0.00019 0.00000 -0.00023 -0.00021 -0.00022 -0.00018 -0.00017 -0.00018 -0.00017 -0.00015 -0.00016 -0.00027 -0.00020 -0.00022 -0.00032 -0.00025 -0.00027 -0.00032 -0.00026 -0.00027 0.00008 0.00006 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 -0.00048 -0.00051 -0.00052 -0.00048 -0.00051 -0.00052 -0.00052 -0.00055 -0.00057 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00034 0.00028 0.00030 0.00024 0.00038 0.00032 0.00013 0.00011 0.00011 0.00012 0.00010 0.00010 0.00012 0.00010 0.00010 0.00018 0.00018 0.00017 0.00019 0.00019 0.00018 0.00019 0.00019 0.00019 0.00377 0.00388 0.00374 0.00397 0.00408 0.00393 2.63395 1.88161 2.36736 2.39877 2.77201 2.62382 1.93388 2.91968 2.91556 2.09277 2.09340 2.92060 2.09863 2.09834 2.95430 2.09188 2.09598 2.91986 2.09728 2.09785 2.88144 2.09096 2.92137 2.09844 2.09845 2.91767 2.09627 2.09608 2.09116 2.08936 2.09112 2.88237 2.08587 2.08527 2.08533 1.91405 2.12638 2.03790 2.10027 1.95911 1.91088 1.91812 1.91150 1.91000 1.85110 1.96985 1.91155 1.91174 1.90679 1.90577 1.85457 1.96743 1.91764 1.91884 1.88236 1.90218 1.87266 1.97824 1.90639 1.90665 1.90807 1.90764 1.85263 1.98244 1.88729 1.87283 1.91476 1.88935 1.91632 1.97669 1.90923 1.90901 1.90527 1.90585 1.85374 1.97255 1.90465 1.90458 1.91228 1.91234 1.85364 2.13999 1.94801 2.19455 1.93713 1.94686 1.93708 1.88104 1.87760 1.88132 2.13145 2.13762 2.01409 1.90421 1.90182 1.98196 1.87011 1.89971 1.90281 -0.00089 3.10438 1.79068 -2.36289 -0.29676 -1.55664 0.57297 2.63911 -0.07583 3.07306 -3.00449 0.14441 3.13707 -1.01770 1.00982 -1.01942 1.10899 3.13652 1.00718 3.13559 -1.12007 -3.12216 -1.02224 1.03494 1.03468 3.13460 -1.09141 -0.98765 1.11227 -3.11374 3.13603 -1.01510 1.00434 1.00494 3.13700 -1.12675 -1.01655 1.11551 3.13495 -1.08540 3.08350 0.99262 3.07772 0.96343 -1.12744 1.05008 -1.06421 3.12810 3.13797 1.00850 -1.01516 1.00685 -1.12262 3.13690 -1.01408 3.13964 1.11598 2.89290 -0.28639 -1.21961 1.88428 0.85471 -2.32458 3.13889 1.00658 -1.01195 -1.01262 3.13825 1.11973 1.00707 -1.12524 3.13942 1.04368 3.14159 -1.04337 -3.11147 -1.01356 1.08467 -1.08431 1.01360 3.11183 -1.04377 0.99266 3.11716 2.09049 -2.15626 -0.03176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.007288 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.045390e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 15 15 15 12 36 12 14 9 14 29 6 7 16 17 8 18 19 9 20 21 10 22 23 12 24 11 25 26 13 27 28 30 31 32 15 33 34 35 1.3938 0.9957 1.2528 1.2694 1.4668 1.3885 1.0234 1.545 1.5428 1.1075 1.1078 1.5455 1.1105 1.1104 1.5634 1.107 1.1091 1.5451 1.1098 1.1101 1.5248 1.1065 1.5459 1.1104 1.1105 1.544 1.1093 1.1092 1.1066 1.1056 1.1066 1.5253 1.1038 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 12 9 9 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 4 4 4 7 7 12 8 8 8 11 11 25 10 10 10 13 13 27 1 1 2 11 11 11 30 30 31 3 3 4 14 14 14 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 36 14 29 29 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 2 9 9 30 31 32 31 32 32 4 15 15 33 34 35 34 35 35 109.6654 121.8322 116.7666 120.3395 112.2497 109.4832 109.9015 109.5196 109.4363 106.0602 112.8623 109.5243 109.5355 109.2504 109.1936 106.259 112.7251 109.8749 109.9427 107.8467 108.9887 107.2947 113.3453 109.2286 109.2426 109.3251 109.2991 106.1479 113.5901 108.1324 107.307 109.7042 108.2482 109.7996 113.2557 109.3913 109.3781 109.1642 109.1977 106.2112 113.018 109.1283 109.1246 109.5649 109.5699 106.2056 122.6121 111.6152 125.7363 110.9891 111.5474 110.9859 107.7756 107.5784 107.7919 122.1213 122.474 115.4032 109.102 108.9648 113.5639 107.1454 108.8414 109.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 14 14 14 29 29 29 9 9 29 29 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 7 7 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 12 12 9 9 9 9 9 9 14 14 14 14 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 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 2 9 7 12 24 7 12 24 3 15 3 15 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 12 24 4 12 24 4 12 24 11 25 26 11 25 26 11 25 26 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 -0.055 177.8667 102.5808 -135.4044 -17.0206 -89.1724 32.8423 151.2262 -4.3205 176.1089 -172.1554 8.2741 179.754 -58.2982 57.8709 -58.3977 63.5501 179.7192 57.7169 179.6647 -64.1662 -178.8711 -58.5588 59.3099 59.3013 179.6137 -62.5176 -56.5697 63.7427 -178.3886 179.6765 -58.1643 57.5405 57.5746 179.7338 -64.5614 -58.2479 63.9113 179.6161 -62.1615 176.7002 56.9028 176.368 55.2297 -64.5677 60.1953 -60.943 179.2596 179.7951 57.7854 -58.1618 57.6896 -64.3201 179.7327 -58.1004 179.89 63.9427 165.7318 -16.4249 -69.8955 107.9477 48.9494 -133.2073 179.838 57.6664 -57.9866 -58.0256 179.8028 64.1498 57.6942 -64.4774 179.8696 59.788 179.9896 -59.7904 -178.2853 -58.0837 62.1363 -62.1377 58.0639 178.2839 -60.0198 56.6528 178.3858 119.5491 -123.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268217 0.000000 3.987145 3.993399 0.000000 3.499590 2.735955 2.327951 0.000000 4.583902 4.657613 4.723917 3.075294 0.000000 5.662169 5.717855 6.253790 4.489187 1.531108 0.000000 3.256331 3.233108 4.301293 2.449667 1.533777 2.560155 0.000000 6.982463 7.116172 7.038775 5.512950 2.561424 1.533353 3.932655 0.000000 2.389298 2.433559 2.903066 1.444789 2.585904 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0.95229 0.03848 -0.01152 0.16018 1.17427 0.81422 0.72638 0.59731 0.86612 0.89454 0.91158 0.04231 0.15162 0.18367 1.17426 0.81426 0.72611 0.58875 0.86306 0.89498 0.91626 0.04148 0.15918 0.18870 1.17460 0.81377 0.81126 0.20880 0.83140 0.81008 0.81708 0.15062 0.13121 0.09234 1.17422 0.81433 0.72665 0.67022 0.88612 0.91688 0.92029 0.15294 0.21466 0.22305 1.17451 0.81420 0.79624 0.18843 0.77806 0.86644 0.86180 0.12464 0.08627 0.07070 1.17415 0.81427 0.72745 0.70772 0.93428 0.90382 0.92382 0.20678 0.19241 0.22494 0.51855 0.27214 0.51794 0.27431 0.51914 0.28209 0.51892 0.28172 0.51575 0.25256 0.51661 0.26364 0.51880 0.27962 0.51887 0.28789 0.50951 0.19476 0.51876 0.28807 0.51894 0.28808 0.51949 0.28033 0.51938 0.28057 0.49753 0.18767 0.51553 0.27218 0.51579 0.26540 0.51562 0.27304 0.50822 0.23092 0.50886 0.24149 0.51244 0.26698 0.47778 0.13992 -3.1623 -0.7843 -1.8748 3.7591 -104.3319 -86.0055 -97.7476 -5.6873 -5.2375 -8.7010 -8.3036 10.0228 -1.7193 -5.6873 -5.2375 -8.7010 35.6368 -25.8499 -0.4117 50.5697 -31.5038 -6.8798 -4.4198 1.4287 -1.1741 -29.2196 -7922.9978 -1030.3755 -340.6372 -221.0673 -55.8042 -107.9355 -13.3802 -1.4446 5.1987 -1343.5880 -1420.8560 -276.0028 -128.3638 2.1982 2.2073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322567 0.000000 4.920264 4.768348 0.000000 3.653396 2.760106 2.326699 0.000000 4.399802 4.823705 3.433120 3.096492 0.000000 5.392799 5.962173 4.911353 4.528471 1.545036 0.000000 3.019148 3.445455 3.715955 2.535987 1.542841 2.563723 0.000000 6.781128 7.325014 5.370142 5.512357 2.575113 1.545513 3.947835 0.000000 2.415262 2.475030 2.843591 1.466846 2.586133 3.963631 1.563374 5.161114 0.000000 7.904848 8.525335 6.914395 6.926405 3.960497 2.582368 5.146090 1.545125 6.508821 0.000000 9.275399 9.871857 7.692197 8.032201 5.156479 3.965251 6.492757 2.581384 7.742466 1.545925 0.000000 1.393816 1.252773 4.113532 2.422553 3.913087 5.087411 2.525193 6.442386 1.524790 7.669295 9.005318 0.000000 10.445511 11.091951 9.206456 9.417557 6.500362 5.159252 7.722973 3.960451 9.069811 2.576884 1.543965 10.245914 0.000000 4.708428 3.994283 1.269385 1.388481 3.506326 4.987652 3.487144 5.635566 2.495586 7.140002 8.032352 3.615877 9.504701 0.000000 5.978324 4.787024 2.452955 2.464030 4.728598 6.087003 4.774050 6.588627 3.848401 8.044057 8.816485 4.749053 10.277257 1.525292 0.000000 5.002814 4.954971 3.038781 2.763451 1.107451 2.180586 2.179130 2.807911 2.822488 4.248714 5.277006 4.236607 6.680123 2.938154 3.924462 0.000000 4.496521 5.235322 3.058726 3.413051 1.107777 2.186217 2.178297 2.809257 2.799669 4.255715 5.279319 4.186961 6.686918 3.526990 4.870186 1.769859 0.000000 5.642578 5.914535 5.487651 4.691246 2.183424 1.110549 2.795651 2.180296 4.260263 2.808384 4.252690 5.220669 5.274459 5.317964 6.261962 2.536899 3.101635 0.000000 5.195311 6.151620 5.505102 5.105441 2.183454 1.110394 2.792379 2.179444 4.246283 2.812697 4.253016 5.179759 5.278737 5.671129 6.902150 3.097528 2.547534 1.776740 0.000000 2.643862 3.757963 4.463321 3.455856 2.183349 2.801175 1.106978 4.241896 2.174928 5.273176 6.678940 2.699325 7.811115 4.402211 5.770716 3.096290 2.539062 3.129666 2.571586 0.000000 3.433740 3.340885 4.436331 2.795006 2.185844 2.809075 1.109148 4.250446 2.191525 5.280526 6.688217 2.764759 7.818436 3.927537 4.976902 2.534103 3.098217 2.582805 3.135500 1.784833 0.000000 6.843279 7.605260 5.146114 5.702124 2.803153 2.179484 4.236384 1.109835 5.273892 2.180394 2.808638 6.613913 4.249525 5.656342 6.700815 3.133568 2.580639 3.095199 2.532163 4.431809 4.784289 0.000000 7.186198 7.412037 5.118288 5.328813 2.798582 2.179889 4.236097 1.110136 5.280620 2.180281 2.811563 6.642847 4.249635 5.294339 6.031480 2.574201 3.122234 2.537886 3.094933 4.776011 4.441159 1.774670 0.000000 2.610325 3.239006 2.399802 2.083660 2.788474 4.222948 2.179864 5.248260 1.106488 6.656331 7.788459 2.166170 9.166479 2.552822 4.047103 3.124853 2.544824 4.767482 4.410429 2.514367 3.092666 5.125070 5.429542 0.000000 7.774237 8.660582 7.353480 7.319666 4.253573 2.812111 5.265841 2.181708 6.687937 1.110448 2.179464 7.733322 2.803938 7.637261 8.680849 4.787300 4.457387 3.130031 2.585466 5.157048 5.461407 2.539019 3.097023 6.781443 0.000000 8.080864 8.494001 7.333613 7.033713 4.251921 2.814847 5.268142 2.181540 6.695097 1.110452 2.179902 7.760683 2.801863 7.373084 8.174587 4.441610 4.792115 2.583681 3.142333 5.458971 5.166444 3.096874 2.536028 7.015851 1.776150 0.000000 9.572239 9.933933 7.513618 7.903904 5.267733 4.249653 6.668806 2.805354 7.819021 2.178149 1.109304 9.146667 2.182081 7.792629 8.404619 5.152653 5.447410 4.444975 4.784123 7.027139 6.808809 3.125385 2.578456 7.907420 3.093242 2.534710 0.000000 9.316567 10.078238 7.536843 8.161807 5.271342 4.249091 6.668614 2.807763 7.815146 2.178022 1.109197 9.125244 2.182067 8.046175 8.900816 5.455875 5.158672 4.783350 4.439185 6.796676 7.036111 2.578069 3.134306 7.703101 2.531862 3.093425 1.774167 0.000000 3.920971 2.401456 3.236552 1.023352 3.803002 5.093519 3.060951 6.145766 2.133296 7.478284 8.626841 2.545722 9.957265 2.100141 2.611931 3.407635 4.298468 5.047777 5.691619 3.971840 2.960729 6.470333 5.907374 2.955749 7.899832 7.446943 8.455823 8.859206 0.000000 10.388611 11.237528 9.572693 9.747769 6.721261 5.318391 7.844143 4.284721 9.238591 2.844050 2.198264 10.335035 1.106600 9.917606 10.814721 7.070632 6.853038 5.493587 5.203548 7.775125 7.983306 4.475565 4.815411 9.295565 2.618119 3.163610 3.108601 2.548568 10.315563 0.000000 11.398121 12.028161 9.834151 10.218353 7.353504 6.098848 8.653018 4.779848 9.938514 3.540349 2.204587 11.173834 1.105645 10.191221 10.896339 7.457900 7.462154 6.264834 6.267077 8.779558 8.788031 4.936773 4.938205 9.981399 3.820055 3.818834 2.530410 2.530310 10.783082 1.787194 0.000000 10.619849 11.107314 9.554169 9.531320 6.718276 5.318706 7.844173 4.282997 9.241755 2.844009 2.198205 10.353944 1.106576 9.711557 10.407341 6.837713 7.074217 5.199533 5.502512 7.978538 7.782265 4.813665 4.471118 9.466533 3.167356 2.615857 2.548478 3.108504 9.968860 1.785699 1.787360 0.000000 6.782079 5.704873 2.777303 3.180008 4.789448 6.003515 5.153230 6.261816 4.497343 7.673923 8.290110 5.580888 9.747262 2.155660 1.103815 3.835496 4.933051 6.177514 6.921527 6.192811 5.339813 6.383114 5.559195 4.666188 8.415089 7.807220 7.769398 8.383134 3.398497 10.369867 10.288165 9.876934 0.000000 6.410112 5.253930 2.754765 3.203999 5.593273 7.013312 5.597116 7.481111 4.482548 8.970505 9.690626 5.252502 11.180748 2.153621 1.103452 4.863898 5.579107 7.270090 7.775034 6.518294 5.896708 7.480584 6.945891 4.496837 9.582059 9.169901 9.279697 9.690543 3.371286 11.708019 11.762351 11.367949 1.775990 0.000000 6.027037 4.460585 3.368592 2.573871 5.102040 6.383801 4.928756 7.020378 4.038155 8.403550 9.264323 4.690069 10.664903 2.211343 1.103515 4.297934 5.444039 6.376314 7.206372 5.949789 4.899173 7.282357 6.455599 4.489372 9.046834 8.395371 8.841034 9.464322 2.272317 11.211915 11.332568 10.687403 1.795245 1.797028 0.000000 0.995709 2.406955 5.787603 4.375708 5.326017 6.248209 3.880681 7.681657 3.285104 8.745589 10.153773 1.966786 11.275488 5.482599 6.643691 5.905028 5.479529 6.403081 6.008878 3.477067 4.113583 7.787788 8.093857 3.552256 8.578506 8.860725 10.466079 10.229722 4.464695 11.188550 12.253279 11.406319 7.512105 7.027941 6.580332 0.000000 0.8418207 0.1899809 0.1636549 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= 184 184 184 185 185 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 43743 LenC2= 7491 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.36D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.824847620146 -710.786350277654 0.038497342493 -711.137703613007 -0.351353335353 -711.068508089233 0.069195523774 -711.260991519815 -0.192483430582 -711.298908870189 -0.037917350373 -711.299457877399 -0.000549007210 -711.299942193415 -0.000484316017 -711.299955647060 -0.000013453644 -711.299979440906 -0.000023793846 -711.299979228840 0.000000212066 -711.299979718808 -0.000000489967 -711.299979715909 0.000000002898 -711.299979744114 -0.000000028204 -711.299979745636 -0.000000001522 -711.299979745675 -0.000000000040 -711.299979745686 -0.000000000011 -711.299979746 17 7.086937204374e+02 -3.637374530587e+03 1.228812470741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 498073600 MDV= 326289427 LenX= 326289427 LenY= 326252122 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24416038e+00 -3.08554528e-01 -7.37619913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005214017 -0.009682686 0.026894585 0.018493309 -0.001844158 -0.036706516 0.017359286 -0.013716204 0.049691643 -0.006885223 0.012972014 0.004451234 0.003150772 0.001424022 0.003149521 0.000682599 -0.000083179 0.000606398 -0.007369819 -0.007847032 -0.000824886 0.001681370 -0.000393810 -0.002572102 0.003905653 0.004390293 0.000415632 0.000512153 0.001381049 0.001402479 0.003128754 0.000087221 0.001604860 -0.015649231 -0.000148655 0.013417593 -0.002448492 -0.000119732 -0.000828030 -0.015409225 0.009280351 -0.041620162 -0.000615026 0.007878631 -0.002572517 0.001211899 0.007477113 -0.001757240 0.000221449 0.002321971 0.007669562 -0.001203650 -0.001783959 -0.008356523 -0.000821584 -0.008247350 0.002184244 -0.000300031 -0.005781867 0.002903075 0.002142644 -0.001349505 -0.007818832 0.000236468 0.001353978 0.007938523 0.001028361 0.008303222 -0.001874498 0.000132134 -0.000012404 0.005087676 -0.001851744 -0.007950379 0.002190162 -0.000015649 -0.001776280 -0.008285941 0.002329146 0.007702569 -0.002173114 0.001652766 0.002258225 0.007884971 -0.000225215 -0.000052668 -0.003483174 -0.002354206 -0.006844988 0.002357387 -0.006727334 0.003212229 0.001213977 -0.001850938 -0.001708855 -0.007309614 0.002869320 0.002345814 0.001705643 0.004423466 0.000519635 -0.006844030 -0.004795234 0.003779684 -0.005844756 0.008575071 -0.007344306 -0.003897231 0.049691643 0.009526508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.314502930951 -711.314514832006 -0.000011901055 -711.314514626246 0.000000205760 -711.314514854787 -0.000000228541 -711.314514859765 -0.000000004978 -711.314514860168 -0.000000000403 -711.314514860179 -0.000000000012 -711.314514860166 0.000000000013 -711.314514860 8 7.077765773173e+02 -3.632875303041e+03 1.227267397976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 498073600 MDV= 326289427 LenX= 326289427 LenY= 326252122 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= 18528 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 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 -18.827512 -18.784467 -18.729918 -14.029986 -10.053008 -10.003420 -9.963347 -9.907527 -9.903262 -9.888490 -9.887701 -9.885052 -9.883830 -9.883263 -9.876927 -1.034614 -0.955031 -0.944183 -0.850812 -0.737226 -0.718441 -0.692136 -0.665530 -0.646717 -0.601673 -0.572062 -0.544848 -0.537180 -0.514186 -0.508326 -0.471097 -0.447507 -0.429084 -0.422556 -0.417232 -0.414665 -0.400409 -0.394473 -0.376305 -0.373636 -0.363813 -0.356959 -0.353021 -0.345607 -0.338365 -0.325966 -0.322667 -0.318389 -0.307183 -0.295325 -0.291769 -0.289577 -0.277114 -0.276100 -0.269995 -0.266414 -0.249619 -0.220447 -0.201806 -0.066924 -0.022359 0.023243 0.059334 0.083816 0.091573 0.097256 0.100343 0.102862 0.115995 0.121835 0.130119 0.133040 0.141043 0.147689 0.153361 0.156318 0.161866 0.163548 0.165726 0.170403 0.176866 0.177794 0.182214 0.189572 0.196091 0.204146 0.208470 0.215310 0.216569 0.228879 0.235547 0.242170 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15.955275 15.957662 15.957941 15.958931 15.958195 15.958202 15.957730 2.508709 2.807377 2.470574 2.116119 1.456293 1.402308 1.416130 1.464038 1.503788 1.550893 1.784660 1.494729 1.422908 1.326243 1.200188 1.664161 1.641980 1.599664 1.117086 1.520829 1.543057 1.159680 1.089754 1.101945 1.170788 1.276587 1.714754 1.187335 1.619828 1.998245 1.353023 1.240868 1.282028 1.485950 1.627567 1.231046 1.825184 1.176762 1.094975 1.012693 1.640598 2.274389 2.022713 2.359279 2.336073 2.115421 1.569079 1.375182 1.042358 0.976555 1.064066 1.132054 1.359162 1.116679 1.080433 1.759725 1.864237 1.226048 1.203792 1.261719 1.361120 1.240647 1.281365 1.360192 1.059378 1.115915 1.330505 0.897921 1.203224 1.151760 1.446969 1.311993 1.584752 1.473059 1.337337 1.492555 1.594459 1.414348 1.444680 1.399485 1.387930 2.141028 1.337317 1.272701 1.614824 1.126798 1.227712 1.585862 1.648645 1.518637 1.689091 1.661544 1.710112 1.787497 1.770439 2.137168 2.346829 1.743102 2.303513 2.150605 2.160578 2.501245 2.308727 1.909230 2.794126 2.211065 2.623312 2.659317 2.540080 1.445443 1.932913 2.119900 2.122563 2.517345 2.126103 2.218476 2.441146 2.091133 2.397747 2.593759 2.344798 2.604313 2.676687 2.668405 2.902484 2.964099 3.071990 2.744314 2.843525 2.732343 2.903616 2.930369 3.112759 2.947273 3.017331 2.626562 2.810189 2.960536 2.952199 2.709222 2.728127 2.655356 2.576735 2.662139 2.630440 2.645554 2.692233 2.603309 2.629250 2.674915 2.586668 2.594083 2.610211 2.767417 2.886147 2.836946 2.777487 3.572091 2.965965 4.832251 5.135702 5.102689 57.406818 57.405266 57.415362 57.414446 57.409308 57.387781 57.400050 57.391311 57.381445 57.377150 57.373144 80.074384 105.853758 105.842772 105.845482 7.077765773172D+02 PT4108.800S 2018-01-12T03:38:49.000+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 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.390731 -0.220924 -0.238818 -0.372210 -0.369956 -0.386344 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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 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 -18.82751 -18.78447 -18.72992 -14.02999 -10.05301 -10.00342 -9.96335 -9.90753 -9.90326 -9.88849 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85936 0.95528 0.88671 1.20342 1.03624 1.20650 0.43208 0.25293 0.43897 1.13254 0.85916 0.97702 0.85191 1.06858 1.25537 1.05083 0.30568 0.44569 0.29143 1.13251 0.85920 0.97084 0.86648 1.04864 1.30056 1.02989 0.37176 0.45640 0.24198 1.15918 0.83114 0.82576 0.71100 1.14408 0.95317 1.01165 0.44804 0.10818 0.20569 1.17428 0.81421 0.72339 0.62590 0.85211 0.88860 0.92079 0.02988 0.12920 0.19812 1.17431 0.81420 0.72251 0.62567 0.85889 0.88571 0.90718 0.05078 0.15303 0.19468 1.17432 0.81416 0.72639 0.63373 0.82695 0.90425 0.91853 0.03666 0.16216 0.19222 1.17431 0.81422 0.72390 0.61920 0.85919 0.88348 0.90966 0.04796 0.14911 0.19495 1.17430 0.81407 0.73119 0.60293 0.87916 0.79186 0.94538 0.03529 -0.00788 0.17183 1.17432 0.81424 0.72485 0.61191 0.85956 0.88361 0.90611 0.04585 0.14603 0.18636 1.17431 0.81428 0.72446 0.60731 0.85316 0.88601 0.90979 0.04378 0.15538 0.18834 1.17469 0.81381 0.80876 0.25831 0.81905 0.82293 0.77643 0.15277 0.12418 0.11667 1.17427 0.81436 0.72496 0.68416 0.87640 0.90943 0.91268 0.15522 0.21823 0.22681 1.17460 0.81421 0.79637 0.22605 0.74809 0.87035 0.84732 0.14202 0.07910 0.04731 1.17419 0.81433 0.72662 0.71102 0.92863 0.89944 0.90911 0.22763 0.18891 0.19269 0.51356 0.27783 0.51213 0.27198 0.51398 0.29345 0.51372 0.29323 0.51134 0.25993 0.51263 0.28354 0.51341 0.29049 0.51351 0.29472 0.50118 0.20373 0.51352 0.29874 0.51363 0.29975 0.51414 0.29075 0.51409 0.28925 0.48787 0.18963 0.51093 0.27943 0.51138 0.27293 0.51099 0.27995 0.50396 0.24366 0.50376 0.24196 0.51052 0.27414 0.47149 0.14230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.403859 -0.238209 -0.278262 -0.397886 -0.356470 -0.386958 -0.389374 -0.375973 -0.138132 -0.352834 -0.356824 0.132408 -0.696514 0.254584 -0.772579 0.208611 0.215892 0.192570 0.193055 0.228730 0.203825 0.196101 0.191767 0.295081 0.187746 0.186628 0.195117 0.196658 0.322503 0.209637 0.215692 0.209059 0.252379 0.254279 0.215339 0.386215 0.00000 -3.87418521e-02 -6.13733549e-01 -8.46615566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0985 -1.5600 -2.1519 2.6597 -93.3329 -85.9800 -97.3493 -2.5768 -1.7426 -8.6905 -1.1122 6.2408 -5.1286 -2.5768 -1.7426 -8.6905 100.4434 -35.7553 2.5613 67.5062 -3.8707 18.7480 14.8803 -3.2280 -9.4407 -22.0339 -7234.5122 -1216.9407 -322.2641 104.1627 173.1084 10.3515 -48.3405 93.4906 -22.6271 -1244.4764 -1262.0431 -325.3049 -86.1222 25.5286 59.6316 0 -711.3145149 6.417E-9 7.451E-6 -0.8268843,4.6398672,-3.8129829,-1.9157507,-1.2955743,-6.4611449 C01 [X(C11H21N1O3)] -0.0387419 -0.6137335 -0.8466156 @ -0.000000228 0.000004524 -0.000018093 -0.000018432 -0.000004038 0.000015469 -0.000000091 -0.000002888 -0.000009667 -0.000023192 0.000038476 0.000001432 -0.000003692 0.000000832 -0.000008426 0.000001868 0.000000091 0.000000182 0.000001336 -0.000006696 -0.000002413 -0.000002901 0.000001654 0.000000095 0.000005262 -0.000022222 0.000006845 0.000002020 0.000000391 -0.000001861 -0.000000400 0.000003781 -0.000003542 0.000022199 -0.000006339 -0.000000608 -0.000001232 -0.000000609 -0.000001712 0.000011624 -0.000015431 0.000018730 -0.000001566 0.000001999 0.000003831 0.000001284 -0.000002986 0.000003921 -0.000002139 -0.000004770 0.000002065 0.000001926 0.000003431 -0.000000171 -0.000000639 0.000003166 -0.000004143 -0.000004366 0.000002610 -0.000004338 -0.000000749 0.000004301 -0.000000435 -0.000001136 -0.000001941 -0.000002262 0.000000747 -0.000001392 0.000001187 0.000005805 0.000000790 -0.000003387 0.000000134 0.000003404 -0.000005196 -0.000000198 0.000004511 -0.000000982 0.000000598 0.000000190 0.000001699 -0.000000604 -0.000002072 -0.000002264 0.000010901 -0.000000474 0.000000655 -0.000000383 0.000005537 -0.000005289 0.000001526 0.000002129 -0.000003902 0.000000288 0.000003881 -0.000001650 -0.000000401 0.000001006 0.000003063 0.000005804 -0.000006806 0.000009853 -0.000004352 -0.000005480 0.000009228 -0.000006621 -0.000002559 0.000002084 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000226305 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12181.inp" -scrdir="/scratch/" chk=000226305-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226305 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000027 0.091762 0.028673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.5167916685 192 444 192 59 59 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322568 0.000000 4.920264 4.768349 0.000000 3.653396 2.760106 2.326699 0.000000 4.399802 4.823705 3.433121 3.096493 0.000000 5.392798 5.962173 4.911354 4.528471 1.545035 0.000000 3.019148 3.445456 3.715956 2.535988 1.542841 2.563722 0.000000 6.781129 7.325014 5.370142 5.512358 2.575113 1.545514 3.947835 0.000000 2.415263 2.475030 2.843591 1.466846 2.586133 3.963630 1.563374 5.161114 0.000000 7.904848 8.525335 6.914395 6.926405 3.960496 2.582369 5.146090 1.545125 6.508821 0.000000 9.275400 9.871857 7.692197 8.032202 5.156480 3.965252 6.492757 2.581384 7.742466 1.545925 0.000000 1.393816 1.252772 4.113533 2.422554 3.913088 5.087411 2.525194 6.442387 1.524792 7.669296 9.005319 0.000000 10.445511 11.091951 9.206456 9.417558 6.500362 5.159252 7.722973 3.960451 9.069811 2.576884 1.543965 10.245915 0.000000 4.708428 3.994283 1.269385 1.388481 3.506327 4.987653 3.487144 5.635566 2.495586 7.140002 8.032353 3.615877 9.504701 0.000000 5.978324 4.787023 2.452955 2.464029 4.728598 6.087003 4.774050 6.588627 3.848400 8.044057 8.816486 4.749053 10.277257 1.525292 0.000000 5.002815 4.954971 3.038781 2.763451 1.107451 2.180586 2.179130 2.807911 2.822488 4.248713 5.277006 4.236608 6.680122 2.938155 3.924462 0.000000 4.496521 5.235321 3.058726 3.413051 1.107777 2.186217 2.178296 2.809258 2.799669 4.255715 5.279320 4.186961 6.686919 3.526991 4.870186 1.769859 0.000000 5.642578 5.914534 5.487651 4.691246 2.183424 1.110549 2.795650 2.180297 4.260262 2.808384 4.252691 5.220670 5.274460 5.317964 6.261963 2.536900 3.101635 0.000000 5.195311 6.151620 5.505102 5.105442 2.183454 1.110394 2.792379 2.179445 4.246283 2.812697 4.253016 5.179760 5.278737 5.671129 6.902149 3.097528 2.547534 1.776740 0.000000 2.643862 3.757963 4.463321 3.455858 2.183349 2.801175 1.106979 4.241897 2.174929 5.273176 6.678940 2.699326 7.811115 4.402212 5.770717 3.096290 2.539062 3.129666 2.571585 0.000000 3.433740 3.340884 4.436332 2.795006 2.185844 2.809075 1.109149 4.250446 2.191525 5.280527 6.688218 2.764759 7.818436 3.927537 4.976902 2.534103 3.098217 2.582805 3.135500 1.784834 0.000000 6.843280 7.605260 5.146114 5.702124 2.803153 2.179484 4.236384 1.109835 5.273892 2.180393 2.808637 6.613914 4.249525 5.656342 6.700816 3.133567 2.580639 3.095199 2.532163 4.431809 4.784290 0.000000 7.186198 7.412038 5.118288 5.328813 2.798582 2.179890 4.236097 1.110135 5.280620 2.180280 2.811563 6.642847 4.249635 5.294340 6.031481 2.574202 3.122234 2.537887 3.094933 4.776011 4.441159 1.774670 0.000000 2.610326 3.239007 2.399802 2.083661 2.788474 4.222947 2.179864 5.248260 1.106489 6.656330 7.788459 2.166172 9.166478 2.552822 4.047103 3.124852 2.544824 4.767482 4.410429 2.514367 3.092666 5.125070 5.429542 0.000000 7.774236 8.660582 7.353480 7.319666 4.253573 2.812111 5.265840 2.181708 6.687937 1.110449 2.179464 7.733322 2.803939 7.637261 8.680850 4.787300 4.457387 3.130032 2.585465 5.157048 5.461408 2.539019 3.097023 6.781443 0.000000 8.080864 8.494000 7.333613 7.033713 4.251920 2.814848 5.268141 2.181539 6.695096 1.110453 2.179902 7.760683 2.801863 7.373084 8.174587 4.441610 4.792115 2.583681 3.142332 5.458970 5.166445 3.096874 2.536027 7.015851 1.776150 0.000000 9.572240 9.933933 7.513618 7.903904 5.267734 4.249654 6.668806 2.805354 7.819021 2.178148 1.109304 9.146667 2.182081 7.792629 8.404619 5.152653 5.447411 4.444976 4.784123 7.027140 6.808810 3.125384 2.578456 7.907420 3.093243 2.534710 0.000000 9.316567 10.078238 7.536842 8.161807 5.271342 4.249091 6.668613 2.807762 7.815146 2.178021 1.109197 9.125244 2.182067 8.046175 8.900816 5.455874 5.158672 4.783350 4.439185 6.796676 7.036112 2.578068 3.134305 7.703101 2.531863 3.093425 1.774166 0.000000 3.920971 2.401456 3.236552 1.023352 3.803002 5.093519 3.060951 6.145766 2.133295 7.478284 8.626842 2.545723 9.957265 2.100142 2.611931 3.407635 4.298467 5.047777 5.691619 3.971841 2.960729 6.470333 5.907375 2.955750 7.899832 7.446943 8.455824 8.859206 0.000000 10.388611 11.237528 9.572693 9.747769 6.721261 5.318391 7.844143 4.284721 9.238591 2.844050 2.198263 10.335036 1.106600 9.917606 10.814721 7.070632 6.853038 5.493587 5.203548 7.775125 7.983307 4.475565 4.815410 9.295565 2.618120 3.163610 3.108600 2.548568 10.315563 0.000000 11.398121 12.028161 9.834151 10.218354 7.353504 6.098848 8.653018 4.779848 9.938514 3.540349 2.204586 11.173835 1.105645 10.191222 10.896339 7.457900 7.462155 6.264835 6.267077 8.779558 8.788032 4.936772 4.938205 9.981399 3.820055 3.818834 2.530409 2.530311 10.783082 1.787194 0.000000 10.619849 11.107313 9.554168 9.531320 6.718275 5.318706 7.844172 4.282997 9.241754 2.844009 2.198205 10.353944 1.106575 9.711556 10.407341 6.837713 7.074217 5.199533 5.502511 7.978538 7.782265 4.813664 4.471118 9.466533 3.167356 2.615857 2.548478 3.108504 9.968860 1.785698 1.787360 0.000000 6.782079 5.704873 2.777303 3.180007 4.789448 6.003516 5.153230 6.261816 4.497342 7.673923 8.290111 5.580888 9.747263 2.155659 1.103815 3.835497 4.933051 6.177514 6.921527 6.192812 5.339814 6.383114 5.559196 4.666188 8.415089 7.807220 7.769399 8.383133 3.398497 10.369867 10.288165 9.876934 0.000000 6.410112 5.253930 2.754765 3.203998 5.593273 7.013311 5.597116 7.481111 4.482547 8.970505 9.690626 5.252502 11.180748 2.153620 1.103451 4.863897 5.579107 7.270089 7.775034 6.518294 5.896708 7.480584 6.945891 4.496837 9.582059 9.169901 9.279697 9.690542 3.371286 11.708019 11.762351 11.367949 1.775989 0.000000 6.027038 4.460585 3.368593 2.573871 5.102040 6.383801 4.928757 7.020378 4.038155 8.403550 9.264323 4.690070 10.664903 2.211343 1.103515 4.297935 5.444039 6.376314 7.206372 5.949789 4.899173 7.282357 6.455600 4.489372 9.046834 8.395371 8.841034 9.464322 2.272317 11.211915 11.332568 10.687402 1.795245 1.797028 0.000000 0.995709 2.406955 5.787604 4.375708 5.326017 6.248209 3.880681 7.681657 3.285104 8.745589 10.153773 1.966785 11.275488 5.482599 6.643691 5.905028 5.479528 6.403081 6.008878 3.477067 4.113582 7.787788 8.093857 3.552256 8.578506 8.860725 10.466079 10.229722 4.464695 11.188551 12.253280 11.406319 7.512105 7.027941 6.580333 0.000000 C11H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,8,6,5,7,14,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:36OO1O1NCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s10;s1s2s9;s11;s3s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8418207 0.1899809 0.1636549 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= 43743 LenC2= 7491 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.36D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.849046767551 -710.983388414372 -0.134341646822 -711.066637324979 -0.083248910607 -710.006920764688 1.059716560291 -711.193137977177 -1.186217212490 -711.220896779092 -0.027758801915 -711.272513599763 -0.051616820671 -711.312158736636 -0.039645136873 -711.314352104561 -0.002193367925 -711.314550097894 -0.000197993333 -711.314552875608 -0.000002777714 -711.314492696734 0.000060178874 -711.314492285847 0.000000410887 -711.314492920583 -0.000000634737 -711.314492934699 -0.000000014116 -711.314492950491 -0.000000015792 -711.314492950710 -0.000000000219 -711.314492950775 -0.000000000064 -711.314492950782 -0.000000000007 -711.314492951 19 7.077765879007e+02 -3.632875291228e+03 1.227267418708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257621. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.37D+02 4.77D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 4.19D+01 1.81D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 6.00D-02 3.07D-02. 107 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 3.06D-05 6.64D-04. 49 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 1.37D-09 2.75D-06. 4 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 9.46D-14 2.90D-08. 1 vectors produced by pass 6 Test12= 7.85D-15 1.00D-09 XBig12= 1.08D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.617 -3.360 139.398 -8.044 -0.944 114.024 202.357 -4.111 218.784 -31.144 2.016 228.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1671.400S 2018-01-12T03:45:59.000+01:00 -18.82751 -18.78447 -18.72992 -14.02998 -10.05301 -10.00342 -9.96335 -9.90753 -9.90326 -9.88849 -9.88770 -9.88505 -9.88383 -9.88326 -9.87693 -1.03461 -0.95503 -0.94418 -0.85081 -0.73723 -0.71844 -0.69214 -0.66553 -0.64672 -0.60167 -0.57206 -0.54485 -0.53718 -0.51419 -0.50833 -0.47110 -0.44751 -0.42908 -0.42255 -0.41723 -0.41467 -0.40041 -0.39447 -0.37630 -0.37364 -0.36381 -0.35696 -0.35302 -0.34561 -0.33836 -0.32596 -0.32267 -0.31839 -0.30718 -0.29533 -0.29177 -0.28958 -0.27711 -0.27610 -0.26999 -0.26641 -0.24962 -0.22045 -0.20180 -0.06693 -0.02235 0.02324 0.05933 0.08382 0.09157 0.09725 0.10034 0.10286 0.11600 0.12183 0.13012 0.13304 0.14104 0.14769 0.15336 0.15632 0.16186 0.16355 0.16572 0.17041 0.17686 0.17779 0.18222 0.18957 0.19609 0.20415 0.20847 0.21531 0.21657 0.22887 0.23555 0.24217 0.24660 0.25476 0.26114 0.26425 0.26914 0.27724 0.28132 0.28318 0.30801 0.30987 0.31259 0.32411 0.32802 0.33438 0.34589 0.35540 0.35867 0.37761 0.38453 0.39019 0.40014 0.41248 0.43614 0.44496 0.45080 0.45966 0.46621 0.48379 0.49113 0.50341 0.50806 0.52030 0.52697 0.55474 0.56149 0.57126 0.58740 0.61825 0.63466 0.65534 0.66234 0.69886 0.73095 0.74407 0.76699 0.79354 0.81502 0.82431 0.83916 0.85382 0.86423 0.88484 0.90919 0.93235 0.94691 0.95610 0.97145 0.98846 0.99596 1.01492 1.02046 1.02838 1.05208 1.06370 1.07116 1.08699 1.09490 1.10683 1.12388 1.14552 1.15578 1.17266 1.17791 1.18956 1.19361 1.21972 1.25598 1.30997 1.32031 1.42216 1.45038 1.54258 1.59114 1.67533 1.70854 22.39072 22.40735 22.51099 22.56346 22.59439 22.60737 22.62211 22.64509 22.66758 22.68555 22.69622 31.48388 41.44536 41.51036 41.56373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.403862 -0.238205 -0.278289 -0.397856 -0.356394 -0.386964 -0.389466 -0.376001 -0.138363 -0.352830 -0.356821 0.132453 -0.696517 0.254676 -0.772580 0.208595 0.215903 0.192574 0.193060 0.228745 0.203866 0.196109 0.191777 0.295146 0.187748 0.186632 0.195115 0.196662 0.322508 0.209637 0.215687 0.209061 0.252374 0.254271 0.215336 0.386214 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 O O O N C C C C C C C C C C C -0.017647 -0.238205 -0.278289 -0.075348 0.068104 -0.001330 0.043145 0.011885 0.156783 0.021550 0.034955 0.132453 -0.062132 0.254676 -0.050599 0.00000 2.49865246e-02 -6.21219876e-01 -8.41652406e-01 1.57616875e+02 -3.36015776e+00 1.39398273e+02 -8.04407552e+00 -9.44109596e-01 1.14024077e+02 -8.5339 -5.7276 -0.0006 -0.0003 -0.0003 6.5090 24.8883 26.6819 37.1532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5906 26.5297 37.1281 51.9155 58.6031 67.3232 75.0529 85.2636 98.6449 117.5377 130.3066 136.5702 171.8107 178.0535 225.6571 233.7085 283.6419 338.6781 342.2335 382.3385 446.7018 463.5632 504.9131 566.5806 594.2369 598.8410 609.8308 614.8643 702.5323 719.1713 728.1044 759.0442 819.0496 869.7950 887.8332 892.2352 945.0110 962.1743 989.6435 996.4632 1013.0857 1033.8243 1041.2459 1052.3822 1060.9076 1076.9002 1080.9337 1104.0312 1118.0494 1163.2985 1191.5358 1211.8908 1230.6192 1235.6273 1256.6604 1270.9193 1273.2761 1281.8632 1291.3828 1298.3129 1307.5073 1323.6215 1340.3378 1342.2905 1354.5128 1357.3337 1387.6132 1388.2311 1450.0178 1454.2039 1460.1089 1462.4423 1466.6860 1467.6878 1475.0970 1475.9417 1482.7787 1488.4953 1488.6692 1614.4758 1650.5829 2948.9391 2950.8345 2959.1302 2968.3073 2970.7581 2973.7101 2984.7945 2985.5150 2993.9746 2997.2920 3013.5824 3022.8282 3030.4982 3038.0559 3060.0772 3066.9417 3069.9927 3097.5760 3102.1116 3512.5507 3531.8328 3.9111 1.6728 4.0849 5.0608 2.8446 2.9749 1.6369 1.7793 2.5625 4.5656 2.5053 1.8916 3.4081 4.3333 1.1237 3.7731 4.8934 3.6043 4.1668 3.2410 3.2448 2.9719 3.0123 1.9100 3.6514 1.3045 2.2468 2.7970 3.6037 1.0668 1.1053 1.1794 1.2890 5.2474 1.7282 1.6368 1.6795 4.1314 1.8289 1.7538 1.9642 3.1726 1.6466 2.9124 2.2730 2.3432 2.2371 2.3621 2.4896 2.4220 1.6683 1.2576 1.3664 1.3601 1.6470 1.4827 1.2589 1.0391 1.1151 1.1237 1.3547 1.2584 2.2882 1.4458 1.6605 1.5797 1.2292 1.2175 1.0499 1.1069 1.0777 1.0771 1.0956 1.0830 1.0802 1.0433 1.0880 1.8199 1.0977 6.5574 8.3278 1.0588 1.0586 1.0592 1.0580 1.0374 1.0608 1.0925 1.0635 1.0999 1.0359 1.1024 1.0868 1.0994 1.1017 1.1037 1.1008 1.0992 1.0985 1.1003 1.0641 1.0775 0.0014 0.0007 0.0033 0.0080 0.0058 0.0079 0.0054 0.0076 0.0147 0.0372 0.0251 0.0208 0.0593 0.0809 0.0337 0.1214 0.2320 0.2436 0.2875 0.2791 0.3815 0.3763 0.4525 0.3612 0.7597 0.2756 0.4923 0.6230 1.0479 0.3251 0.3453 0.4003 0.5095 2.3390 0.8026 0.7677 0.8837 2.2535 1.0553 1.0260 1.1877 1.9978 1.0518 1.9004 1.5073 1.6010 1.5400 1.6963 1.8336 1.9311 1.3956 1.0882 1.2192 1.2235 1.5325 1.4111 1.2025 1.0060 1.0956 1.1160 1.3645 1.2990 2.4219 1.5348 1.7950 1.7148 1.3944 1.3824 1.3006 1.3792 1.3537 1.3572 1.3886 1.3745 1.3849 1.3390 1.4094 2.3757 1.4333 10.0703 13.3677 5.4249 5.4311 5.4646 5.4924 5.3940 5.5270 5.7348 5.5850 5.8092 5.4831 5.8985 5.8512 5.9488 5.9912 6.0893 6.1003 6.1040 6.2103 6.2386 7.7356 7.9192 0.1114 0.1411 1.4129 0.9824 1.2741 10.3047 0.6877 0.7514 4.0121 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