Gaussian 09 GINC-KIMIK2025 CBGUSER 000285444 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9387.inp" -scrdir="/scratch/" chk=000285444.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 000285444 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 5 9 5 10 7 11 7 12 6 8 7 18 19 20 13 14 10 21 22 23 24 12 25 26 27 28 15 29 16 30 17 31 17 32 33 1.4525 1.447 1.4488 1.4462 1.4372 1.4487 1.4405 1.4491 1.5246 1.5139 1.5273 1.1129 1.1155 1.1064 1.4 1.4016 1.5368 1.1017 1.1016 1.1013 1.1021 1.5367 1.1017 1.1015 1.1011 1.102 1.3977 1.0919 1.397 1.094 1.3988 1.0881 1.3992 1.0884 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 1 1 1 2 2 6 5 5 5 7 7 18 3 3 3 4 4 6 5 5 13 1 1 1 10 10 21 2 2 2 9 9 23 3 3 3 12 12 25 4 4 4 11 11 27 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 9 10 11 12 2 6 8 6 8 8 7 18 19 18 19 19 4 6 20 6 20 20 13 14 14 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 109.4169 109.1643 108.9229 108.9956 104.3231 106.4141 110.2992 107.284 110.2537 117.4041 115.5195 108.2178 108.8034 110.0148 108.912 104.8324 105.3551 111.9363 106.9259 109.1159 107.1398 115.7655 120.3242 119.4712 120.2046 105.1896 107.2102 104.8034 113.6608 114.4115 110.7379 104.9971 104.6372 107.5489 114.5707 113.5562 110.7077 104.9214 104.4657 107.5968 114.5157 113.8553 110.6273 105.1329 107.3407 104.6084 113.8799 114.4013 110.6281 119.8203 119.5115 120.668 119.7939 119.3958 120.8051 120.0339 119.9087 120.0573 120.0448 119.8598 120.0949 120.1018 119.9598 119.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 5 5 5 11 11 11 7 7 7 12 12 12 7 7 7 1 1 1 2 2 2 8 8 8 1 1 2 2 6 6 5 5 5 18 18 18 19 19 19 5 5 14 14 5 5 13 13 1 1 1 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 9 5 5 5 10 10 10 7 7 7 11 11 11 7 7 7 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 6 8 10 21 22 1 6 8 9 23 24 4 6 20 12 25 26 3 6 20 11 27 28 7 18 19 7 18 19 7 18 19 13 14 13 14 13 14 3 4 20 3 4 20 3 4 20 15 29 15 29 16 30 16 30 2 23 24 2 23 24 2 23 24 4 27 28 4 27 28 4 27 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -24.6443 -137.9029 93.7403 13.5198 -107.7746 134.4973 26.6235 139.2599 -91.7922 -18.3899 -139.3797 102.8522 26.0413 -92.429 139.8083 -17.1585 -137.9709 104.4158 -24.7833 95.5607 -138.4009 14.0977 -107.488 134.9448 -137.68 98.5127 -14.8632 111.1117 -12.6956 -126.0715 -13.6171 -137.4245 109.1996 20.4862 -159.5489 135.1722 -44.8628 -101.5965 78.3684 -77.6095 166.1772 45.2715 45.2508 -70.9624 168.1318 159.6313 43.418 -77.4877 -179.8697 -0.054 0.1655 179.9812 179.7515 -1.0736 -0.2835 178.8914 2.9003 117.1141 -114.3144 119.8807 -125.9055 2.6659 -111.554 2.6598 131.2313 1.8134 119.0324 -112.3651 115.7461 -127.0348 1.5676 -115.5692 1.6498 130.2522 0.0652 -179.8894 -179.7483 0.2971 0.1707 179.9128 -178.9923 0.7497 -0.1777 179.9739 179.7768 -0.0715 0.0593 179.9076 -179.6822 0.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8372 LenP2D= 27780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 70 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00130 0.00246 0.00653 0.00668 0.00884 0.01373 0.01589 0.02075 0.02101 0.02103 0.02110 0.02112 0.02116 0.02124 0.02172 0.03370 0.04319 0.04509 0.04736 0.04797 0.04910 0.05092 0.05180 0.05509 0.05547 0.05777 0.06203 0.07769 0.08196 0.08869 0.09195 0.10117 0.10220 0.10918 0.11049 0.11097 0.11151 0.11471 0.11932 0.12757 0.13261 0.14530 0.15822 0.15914 0.15992 0.15999 0.16000 0.16074 0.19699 0.20700 0.21357 0.21735 0.22004 0.22048 0.23477 0.24222 0.25151 0.25811 0.26479 0.27878 0.28235 0.29537 0.30158 0.31976 0.32333 0.32603 0.33308 0.33403 0.33450 0.33479 0.33496 0.33523 0.33536 0.33627 0.33851 0.34011 0.34476 0.34626 0.34948 0.34979 0.35033 0.35056 0.35632 0.36265 0.37265 0.41010 0.41745 0.41768 0.45526 0.45763 0.45863 0.47800 RFO step: Lambda=-3.13276782D-08. 1 2 3 0.00825337 0.00004717 0.00000000 0.00003264 0.00000850 0.00000850 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 D88 D89 D90 2.80640 2.80360 2.78439 2.79820 2.78222 2.79576 2.80988 2.80192 2.90089 2.90376 2.89835 2.08501 2.08903 2.08593 2.67556 2.67950 2.95157 2.08988 2.08263 2.08006 2.09081 2.91014 2.07967 2.09319 2.08285 2.09221 2.67140 2.06994 2.66911 2.06979 2.67256 2.07119 2.67410 2.07096 2.07116 1.85203 1.82661 1.84570 1.87087 1.81031 1.85278 1.92950 1.90379 1.93763 2.01677 2.03225 1.88151 1.87520 1.91910 1.86963 1.88065 1.86143 1.99409 1.84800 1.86839 1.92030 1.96881 2.10110 2.09354 2.08833 1.83236 1.92173 1.86049 1.94513 1.98032 1.91963 1.82478 1.85943 1.92376 1.98848 1.94116 1.92167 1.78066 1.86766 1.93442 1.99637 1.95334 1.92449 1.80220 1.87385 1.91996 1.99253 1.94383 1.92567 2.09739 2.07621 2.10952 2.09543 2.07503 2.11271 2.09687 2.09178 2.09454 2.09863 2.08980 2.09475 2.08971 2.09652 2.09696 -0.61519 -2.62060 1.46294 0.28413 -1.81153 2.39000 0.70935 2.67812 -1.36320 -0.52362 -2.63455 1.56403 0.40447 -1.65611 2.44957 -0.64793 -2.74993 1.43429 0.01802 2.15948 -1.97857 -0.41137 -2.52237 1.66493 -2.88787 1.23010 -0.79248 1.45460 -0.71062 -2.73319 -0.74233 -2.90754 1.35307 0.51682 -2.64722 2.51608 -0.64796 -1.58758 1.53157 -1.13017 3.09640 0.98168 1.01562 -1.04099 3.12747 3.05464 0.99803 -1.11670 3.12169 -0.03216 0.00248 3.13182 -3.12405 0.01103 -0.00474 3.13034 0.14559 2.16858 -1.93032 2.22563 -2.03456 0.14972 -1.87921 0.14378 2.32806 0.64728 2.67565 -1.41241 2.65696 -1.59786 0.59727 -1.42153 0.60684 2.80197 0.00077 3.14002 -3.12833 0.01092 0.00377 -3.14052 -3.13117 0.00773 -0.00176 3.14007 -3.14101 0.00082 -0.00051 3.14084 -3.13940 0.00196 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00023 -0.00011 0.00022 0.00016 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0.00001 -0.00229 -0.00176 -0.00202 0.00475 0.00500 0.00496 -0.00120 -0.00141 -0.00140 0.00409 0.00416 0.00432 0.01010 0.00955 0.00914 -0.00282 -0.00259 -0.00213 -0.01365 -0.01339 -0.01355 0.01174 0.01166 0.01212 -0.00351 -0.00335 -0.00313 -0.00320 -0.00304 -0.00282 -0.00324 -0.00308 -0.00286 0.00110 0.00108 0.00118 0.00116 0.00087 0.00085 0.00556 0.00546 0.00621 0.00509 0.00499 0.00573 0.00503 0.00493 0.00567 0.00005 -0.00002 0.00006 -0.00001 0.00002 -0.00010 0.00000 -0.00012 -0.00543 -0.00548 -0.00561 -0.00551 -0.00556 -0.00569 -0.00543 -0.00548 -0.00561 -0.00553 -0.00429 -0.00492 -0.00553 -0.00429 -0.00492 -0.00557 -0.00433 -0.00496 -0.00007 -0.00007 0.00000 0.00001 -0.00006 -0.00004 0.00006 0.00009 0.00001 0.00001 0.00001 0.00001 0.00006 0.00005 0.00003 0.00002 2.80623 2.80351 2.78461 2.79834 2.78112 2.79565 2.81046 2.80250 2.90085 2.90357 2.89878 2.08501 2.08899 2.08574 2.67563 2.67945 2.95172 2.08990 2.08257 2.08010 2.09081 2.91054 2.07962 2.09310 2.08296 2.09205 2.67136 2.06996 2.66913 2.06976 2.67258 2.07119 2.67407 2.07096 2.07117 1.85165 1.82722 1.84500 1.87140 1.81020 1.85281 1.92962 1.90334 1.93786 2.01690 2.03208 1.88113 1.87562 1.91931 1.86977 1.88044 1.86118 1.99418 1.84841 1.86893 1.91939 1.96885 2.10095 2.09368 2.08834 1.83239 1.92175 1.86038 1.94489 1.98053 1.91971 1.82511 1.85927 1.92374 1.98835 1.94120 1.92163 1.78104 1.86760 1.93405 1.99603 1.95389 1.92432 1.80352 1.87453 1.91871 1.99175 1.94404 1.92554 2.09739 2.07625 2.10948 2.09542 2.07496 2.11279 2.09686 2.09179 2.09453 2.09864 2.08980 2.09474 2.08972 2.09650 2.09697 -0.61748 -2.62236 1.46092 0.28888 -1.80653 2.39496 0.70814 2.67671 -1.36460 -0.51952 -2.63039 1.56835 0.41457 -1.64656 2.45870 -0.65074 -2.75251 1.43216 0.00437 2.14609 -1.99212 -0.39963 -2.51071 1.67706 -2.89138 1.22675 -0.79560 1.45140 -0.71365 -2.73601 -0.74557 -2.91062 1.35021 0.51793 -2.64613 2.51726 -0.64680 -1.58670 1.53243 -1.12461 3.10187 0.98789 1.02071 -1.03600 3.13321 3.05966 1.00295 -1.11103 3.12173 -0.03218 0.00254 3.13181 -3.12403 0.01093 -0.00474 3.13022 0.14016 2.16310 -1.93593 2.22012 -2.04012 0.14403 -1.88464 0.13830 2.32245 0.64175 2.67136 -1.41733 2.65143 -1.60214 0.59235 -1.42710 0.60251 2.79701 0.00071 3.13996 -3.12833 0.01092 0.00371 -3.14056 -3.13111 0.00782 -0.00176 3.14008 -3.14100 0.00084 -0.00045 3.14089 -3.13936 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.044741 0.008257 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.556222e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 5 9 5 10 7 11 7 12 6 8 7 18 19 20 13 14 10 21 22 23 24 12 25 26 27 28 15 29 16 30 17 31 17 32 33 1.4851 1.4836 1.4734 1.4807 1.4723 1.4795 1.4869 1.4827 1.5351 1.5366 1.5337 1.1033 1.1055 1.1038 1.4158 1.4179 1.5619 1.1059 1.1021 1.1007 1.1064 1.54 1.1005 1.1077 1.1022 1.1072 1.4136 1.0954 1.4124 1.0953 1.4143 1.096 1.4151 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 1 1 1 2 2 6 5 5 5 7 7 18 3 3 3 4 4 6 5 5 13 1 1 1 10 10 21 2 2 2 9 9 23 3 3 3 12 12 25 4 4 4 11 11 27 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 9 10 11 12 2 6 8 6 8 8 7 18 19 18 19 19 4 6 20 6 20 20 13 14 14 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 106.1132 104.6572 105.7511 107.1932 103.7233 106.1563 110.552 109.0791 111.018 115.5524 116.4395 107.8029 107.441 109.9564 107.1221 107.753 106.6522 114.2529 105.8828 107.0508 110.025 112.8045 120.3839 119.9511 119.6526 104.9863 110.107 106.598 111.4475 113.464 109.9866 104.552 106.5373 110.2235 113.9318 111.2201 110.1038 102.0244 107.0091 110.8343 114.3836 111.9181 110.2649 103.2586 107.3638 110.0054 114.1637 111.3732 110.3329 120.1717 118.9578 120.8667 120.059 118.8903 121.0496 120.1418 119.85 120.0081 120.2428 119.7365 120.0205 119.7315 120.1216 120.1469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 10 10 10 5 5 5 11 11 11 7 7 7 12 12 12 7 7 7 1 1 1 2 2 2 8 8 8 1 1 2 2 6 6 5 5 5 18 18 18 19 19 19 5 5 14 14 5 5 13 13 1 1 1 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 9 5 5 5 10 10 10 7 7 7 11 11 11 7 7 7 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 6 8 10 21 22 1 6 8 9 23 24 4 6 20 12 25 26 3 6 20 11 27 28 7 18 19 7 18 19 7 18 19 13 14 13 14 13 14 3 4 20 3 4 20 3 4 20 15 29 15 29 16 30 16 30 2 23 24 2 23 24 2 23 24 4 27 28 4 27 28 4 27 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -35.2479 -150.1494 83.8204 16.2792 -103.7929 136.9368 40.6427 153.4447 -78.1054 -30.001 -150.9486 89.6126 23.1747 -94.8879 140.3499 -37.1234 -157.5591 82.1787 1.0324 123.7291 -113.3639 -23.5697 -144.5213 95.3936 -165.4629 70.4796 -45.4055 83.3422 -40.7154 -156.6004 -42.5324 -166.5899 77.525 29.6118 -151.6743 144.1607 -37.1254 -90.9614 87.7525 -64.754 177.4109 56.2462 58.1908 -59.6443 179.1911 175.0178 57.1827 -63.982 178.8595 -1.8425 0.1418 179.4398 -178.9948 0.632 -0.2714 179.3553 8.3416 124.2504 -110.5994 127.5193 -116.5719 8.5783 -107.6707 8.238 133.3883 37.0866 153.3035 -80.9249 152.2325 -91.5505 34.221 -81.4476 34.7694 160.5409 0.0443 179.91 -179.2401 0.6256 0.2158 -179.9386 -179.4027 0.4428 -0.1011 179.9128 -179.9666 0.0472 -0.029 179.9572 -179.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291242 0.000000 4.549919 3.586177 0.000000 4.627826 4.656729 2.288464 0.000000 1.452471 1.448775 3.207405 3.799451 0.000000 2.384431 2.394951 2.457350 2.418414 1.524583 0.000000 3.661240 3.466262 1.437242 1.440473 2.581377 1.527345 0.000000 2.434562 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7.459027 2.615205 4.030201 3.818444 6.799965 6.180814 5.285247 5.829461 1.811764 0.000000 6.373141 5.707815 3.315448 2.094925 5.463707 4.055882 3.259741 6.269236 7.483115 7.146014 2.230693 1.102196 7.181081 6.459332 8.136474 7.508402 8.286400 3.757424 4.380197 4.045960 8.354509 7.833263 7.459007 7.792821 2.837428 2.480271 0.000000 6.682596 5.809100 2.785001 2.132469 5.499621 4.279734 2.944916 5.877091 7.771026 7.284414 2.200014 1.107152 6.779135 5.745069 7.471835 6.550213 7.372274 4.396849 4.682823 3.311862 8.499650 8.345158 7.745920 7.696730 2.471467 3.109988 1.813468 0.000000 2.500433 4.036052 5.351557 5.358173 2.748259 3.512750 4.341539 2.169378 3.311580 4.131369 6.532244 6.657411 1.095366 3.436442 2.187937 3.921133 3.448596 4.386982 3.156898 3.993905 3.042095 4.141472 5.185210 4.196185 7.404776 6.614507 7.343503 7.169680 0.000000 4.092591 2.585091 2.748021 4.623797 2.739723 3.446523 3.174359 2.170445 4.348398 3.401059 4.148434 5.041725 3.435548 1.095287 3.923005 2.188714 3.450456 4.084005 4.278613 2.974895 4.653062 5.327394 4.144629 3.100798 4.463546 4.517745 6.026865 5.320605 4.329486 0.000000 4.883923 5.826279 6.639337 6.873162 4.738691 5.516475 5.806466 3.444138 5.359815 5.844732 8.010557 8.089801 2.177620 3.923886 1.096028 3.441100 2.179872 6.537167 5.262611 5.038217 4.774029 6.305640 6.934713 5.455808 8.704936 8.359925 8.943034 8.304814 2.521183 5.019011 0.000000 5.861300 4.924485 4.794268 6.327276 4.732667 5.479165 5.000354 3.443275 6.049643 5.341025 6.221929 6.828999 3.921803 2.175208 3.440940 1.095907 2.180641 6.340630 6.011926 4.284581 5.925632 7.135508 6.181000 4.648679 6.390320 6.821570 7.905270 6.780927 5.017018 2.520990 4.348056 0.000000 6.158291 6.158210 6.425181 7.278123 5.467854 6.270009 6.069569 3.931408 6.445091 6.314314 7.888334 8.164845 3.444134 3.444692 2.181079 2.182086 1.096013 7.297282 6.390604 5.161191 5.976048 7.525722 7.329204 5.633672 8.294939 8.444455 9.183281 8.144156 4.356562 4.358402 2.512426 2.513805 0.000000 0.6470043 0.3609099 0.2872680 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= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8338 LenP2D= 27639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.557267702885 -804.629510703878 -0.072243000993 -804.776511777627 -0.147001073749 -804.784404860419 -0.007893082792 -804.789382891463 -0.004978031044 -804.789656669428 -0.000273777965 -804.789684541686 -0.000027872258 -804.789686832885 -0.000002291200 -804.789908602930 -0.000221770044 -804.789909206076 -0.000000603146 -804.789909094554 0.000000111522 -804.789909349239 -0.000000254685 -804.789909353018 -0.000000003779 -804.789909353470 -0.000000000453 -804.789909353557 -0.000000000087 -804.789909353561 -0.000000000003 -804.789909354 16 8.018645587990e+02 -4.444636637211e+03 1.556490901857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66243756e-01 -6.91033063e-01 4.25449894e-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 8 8 8 8 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 -0.007873900 0.006271761 -0.020512321 -0.019257424 0.004234798 0.015707183 0.020070931 0.007445769 0.016450162 0.003566780 0.011716323 -0.022249611 -0.001026536 -0.000950862 -0.003065609 -0.008602035 0.001539979 -0.010693992 0.003761482 -0.002791546 -0.008125518 -0.003481226 -0.003284326 -0.001693021 0.007705886 -0.006956157 -0.009914901 0.003499111 -0.006683084 0.012646264 -0.003271824 -0.001432615 0.013221240 -0.011786273 0.003712240 -0.007122875 0.000663684 -0.003182514 -0.009536399 -0.006926734 -0.001594975 0.009811974 0.007077338 0.002356002 -0.005397603 -0.000618065 0.002797293 0.008134563 0.008704044 0.007090545 0.002249537 0.004234327 0.003708053 0.000903551 0.005920342 0.004293616 0.005719544 0.000334040 -0.006638600 -0.001352425 0.003715436 -0.006620497 0.003335653 0.003044595 -0.005004693 0.002401159 0.004228733 -0.004648751 -0.000623756 0.005132174 -0.005836572 -0.001209232 -0.006699299 -0.001147047 0.000451023 -0.007830032 -0.000975463 0.000885374 -0.006655573 -0.001273724 0.004686640 -0.005481908 -0.001347478 0.004336178 -0.000978302 -0.001081358 -0.001407973 0.000761228 -0.000184733 -0.000337424 0.004058080 0.001123116 -0.003410793 0.000110308 0.002095249 0.004496845 0.003900612 0.003250252 0.001216563 0.022249611 0.007027488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.807376852843 -804.808756093663 -0.001379240820 -804.808711407335 0.000044686329 -804.808777704036 -0.000066296702 -804.808778322416 -0.000000618380 -804.808891638859 -0.000113316443 -804.808892062794 -0.000000423935 -804.808891938998 0.000000123797 -804.808892197072 -0.000000258075 -804.808892198966 -0.000000001894 -804.808892199252 -0.000000000286 -804.808892199258 -0.000000000006 -804.808892199246 0.000000000012 -804.808892199 13 8.009634098774e+02 -4.410437623038e+03 1.539956827225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.769413 -18.768987 -18.768040 -18.765567 -10.005488 -9.990847 -9.950285 -9.949527 -9.949066 -9.948997 -9.911965 -9.907064 -9.906583 -9.905615 -9.904155 -9.901252 -9.897122 -0.984527 -0.979076 -0.894985 -0.892027 -0.777496 -0.733673 -0.698558 -0.673139 -0.672818 -0.645262 -0.575374 -0.570818 -0.564716 -0.544639 -0.540599 -0.505346 -0.467309 -0.460422 -0.446340 -0.438964 -0.425560 -0.422711 -0.417842 -0.399401 -0.391893 -0.386935 -0.378237 -0.371449 -0.364936 -0.356650 -0.350558 -0.345818 -0.327894 -0.322318 -0.313985 -0.302310 -0.295634 -0.288282 -0.276256 -0.273526 -0.228542 -0.226186 -0.218105 -0.215354 -0.213665 -0.202307 -0.042720 -0.037649 0.031492 0.046349 0.055494 0.070634 0.084515 0.094545 0.101774 0.103183 0.105674 0.109956 0.118075 0.130255 0.135510 0.137003 0.144998 0.149983 0.152369 0.154861 0.160898 0.173809 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22.678287 22.691411 22.784914 41.523622 41.549140 41.574318 41.598847 29.116566 29.117404 29.116705 29.117533 15.960208 15.960480 15.958577 15.958718 15.959386 15.957704 15.953666 15.956077 15.955953 15.955825 15.954579 15.954301 15.953882 2.237141 2.267904 2.766181 2.786962 1.501899 1.517441 1.619614 1.642605 1.614645 1.689577 1.747883 1.600842 1.681238 1.625825 1.517473 1.586808 1.239964 1.166837 1.199308 1.360662 1.359608 1.452335 1.379486 1.567063 1.384877 1.389575 1.424430 1.216381 1.473786 1.253952 1.522100 1.448517 1.382864 1.261566 1.360237 1.493007 1.855670 1.804843 2.253403 2.449446 1.511817 1.161363 2.012499 2.230256 2.310121 2.244129 1.464480 1.382037 1.943241 2.014461 2.201482 2.223985 1.717550 1.296638 1.290805 1.338027 1.181358 1.275952 1.673832 1.205072 1.317199 1.413946 1.410802 1.665295 1.820232 1.603116 1.634826 1.670067 1.643391 2.127963 1.661273 1.449219 1.274653 1.501824 1.591625 1.132862 1.410887 1.473687 1.391833 1.488650 1.525560 1.341098 1.470024 1.307013 1.375290 1.548030 1.553228 2.017570 1.599443 1.917991 2.275859 2.161769 1.479988 1.867439 1.916664 1.947701 2.073880 1.800338 1.955218 1.823734 1.713719 1.954722 1.896267 1.862896 1.857255 2.134384 2.024192 1.962696 2.027997 2.043113 2.011694 2.027190 1.803626 1.704582 1.640906 2.065266 2.003608 2.409798 2.645549 2.588716 2.065986 2.006204 2.507263 2.639138 2.518255 2.475887 2.660153 2.630333 2.930490 2.827386 2.859441 2.878009 2.898427 2.902951 2.847718 2.920831 2.748132 2.937724 2.837448 2.808996 2.909844 2.950657 2.865212 2.807355 2.914747 2.965256 2.925794 2.720866 2.766017 2.725999 2.848892 2.699638 2.776791 2.747329 2.724265 2.738832 2.674930 2.974701 3.128446 2.917725 2.920043 2.882774 3.062036 2.998420 5.225912 5.258583 5.266280 5.375938 57.408871 57.403070 57.408120 57.413482 57.405547 57.405801 57.379407 57.379861 57.408252 57.378285 57.397809 57.398578 57.383293 105.845191 105.846102 105.846060 105.838360 8.009634098774D+02 PT17128.200S 2018-03-29T00:35:45.000+02:00 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 O O O O 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 -0.292367 -0.271214 -0.255824 -0.262567 0.208338 -0.470320 -0.043549 0.335927 -0.333671 -0.332212 -0.326663 -0.331540 -0.403652 -0.314855 -0.227988 -0.251228 -0.240525 0.239681 0.263481 0.268753 0.219912 0.228577 0.229306 0.222007 0.232955 0.219684 0.217482 0.230750 0.274931 0.276533 0.229166 0.231146 0.229547 0.00000 -9.99085 -9.95029 -9.94953 -9.94907 -9.94900 -9.91196 -9.90706 -9.90658 -9.90562 -9.90416 -9.90125 -9.89712 -0.98453 -0.97908 -0.89499 -0.89203 -0.77750 -0.73367 -0.69856 -0.67314 -0.67282 -0.64526 -0.57537 -0.57082 -0.56472 -0.54464 -0.54060 -0.50535 -0.46731 -0.46042 -0.44634 -0.43896 -0.42556 -0.42271 -0.41784 -0.39940 -0.39189 -0.38694 -0.37824 -0.37145 -0.36494 -0.35665 -0.35056 -0.34582 -0.32789 -0.32232 -0.31398 -0.30231 -0.29563 -0.28828 -0.27626 -0.27353 -0.22854 -0.22619 -0.21810 -0.21535 -0.21367 -0.20231 -0.04272 -0.03765 0.03149 0.04635 0.05549 0.07063 0.08452 0.09455 0.10177 0.10318 0.10567 0.10996 0.11807 0.13026 0.13551 0.13700 0.14500 0.14998 0.15237 0.15486 0.16090 0.17381 0.17709 0.17795 0.19044 0.19348 0.20310 0.21273 0.21454 0.21949 0.23471 0.23948 0.24400 0.24942 0.25071 0.26076 0.26416 0.27427 0.28852 0.29678 0.30418 0.30874 0.31168 0.31580 0.32456 0.32983 0.33808 0.35268 0.35980 0.36524 0.36715 0.37478 0.38005 0.38199 0.39131 0.39392 0.40821 0.41094 0.42606 0.43071 0.43923 0.44719 0.47566 0.48575 0.50890 0.51289 0.52996 0.54594 0.55149 0.56680 0.59057 0.61439 0.61956 0.63942 0.66574 0.66837 0.71045 0.74203 0.74368 0.76528 0.80904 0.83095 0.85302 0.87511 0.88486 0.88826 0.90723 0.91253 0.91686 0.93423 0.94574 0.95551 0.96310 0.97656 1.01108 1.02003 1.02489 1.04066 1.05240 1.05893 1.07630 1.08978 1.10758 1.12218 1.12615 1.14698 1.15321 1.17387 1.19069 1.19426 1.20362 1.25601 1.26587 1.32984 1.35293 1.38335 1.45689 1.51352 1.69452 1.77107 1.81455 1.84181 22.30758 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13245 0.85923 0.94832 0.93549 1.28339 1.00075 1.10930 0.41610 0.21935 0.37232 1.13246 0.85921 0.95088 0.93568 1.17781 1.05474 1.15954 0.36086 0.26470 0.35853 1.13245 0.85929 0.95117 0.91272 0.98710 1.35636 1.05294 0.22727 0.48508 0.29608 1.13244 0.85929 0.94891 0.92240 0.96512 1.31264 1.11684 0.19560 0.44947 0.37503 1.17464 0.81365 0.75529 0.54382 0.90844 0.80944 0.71261 0.09978 -0.02229 0.03789 1.17425 0.81404 0.73094 0.62434 0.88556 0.88892 0.91572 0.14512 0.08625 0.19217 1.17464 0.81390 0.76568 0.54326 0.84162 0.92014 0.69689 0.05742 0.14507 0.05235 1.17438 0.81389 0.75213 0.43057 0.86455 0.82080 0.90802 -0.03264 0.09774 -0.15563 1.17443 0.81418 0.74734 0.61045 0.93071 0.82030 0.83217 0.17148 0.12499 0.09126 1.17442 0.81416 0.74786 0.61581 0.85774 0.81875 0.90997 0.15396 0.12720 0.12010 1.17442 0.81420 0.75077 0.60145 0.69972 0.94377 0.94432 0.06352 0.15777 0.17434 1.17444 0.81421 0.75074 0.59920 0.82774 0.94169 0.81439 0.12987 0.15173 0.09525 1.17439 0.81402 0.75138 0.56271 0.86934 0.81861 0.92400 0.08488 0.16962 0.22155 1.17439 0.81400 0.75307 0.55607 0.89749 0.80598 0.90977 0.13459 0.14489 0.15795 1.17442 0.81414 0.75495 0.52524 0.88534 0.81188 0.90689 0.14480 0.14761 0.05659 1.17441 0.81413 0.75445 0.53012 0.87208 0.81555 0.91685 0.03260 0.19024 0.13951 1.17443 0.81417 0.75580 0.53639 0.88624 0.81877 0.89520 0.14454 0.20404 0.00643 0.50780 0.24731 0.50471 0.24907 0.51819 0.22930 0.51496 0.27045 0.51630 0.25677 0.51590 0.25132 0.51458 0.26327 0.51396 0.25369 0.51428 0.27113 0.51370 0.26070 0.51460 0.27386 0.51225 0.22054 0.51006 0.20118 0.51597 0.25792 0.51593 0.25626 0.51591 0.25614 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 O O O O 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 -0.276692 -0.254421 -0.260455 -0.277751 0.166734 -0.457307 -0.010971 0.326187 -0.317314 -0.339972 -0.324296 -0.299240 -0.390492 -0.348200 -0.221863 -0.239943 -0.235995 0.244895 0.246216 0.252502 0.214585 0.226933 0.232787 0.222147 0.232351 0.214591 0.225600 0.211536 0.267211 0.288766 0.226115 0.227813 0.227942 0.00000 9.22731758e-02 -3.99828837e-01 5.45041517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2345 -1.0163 1.3854 1.7341 -83.3408 -92.1556 -102.8637 -1.8634 -4.6148 1.7890 9.4459 0.6311 -10.0770 -1.8634 -4.6148 1.7890 -25.1535 -39.6252 13.5000 21.2306 29.5226 13.3948 23.4396 5.8225 15.4918 -6.7289 -2713.3835 -1495.5559 -663.7481 172.7422 -91.1785 152.2934 -72.9769 -16.2742 -77.4429 -732.8866 -617.6861 -398.0811 18.9663 -6.7869 84.2566 0 -804.8088922 4.05E-9 9.994E-6 7.0227903,0.4692319,-7.4920222,-1.3854181,-3.4310238,1.3300716 C01 [X(C13H16O4)] 0.0922732 -0.3998288 0.5450415 @ 0.000010211 0.000004491 0.000007591 0.000006467 -0.000003083 0.000026595 0.000005162 -0.000025001 -0.000014838 0.000019479 0.000030215 -0.000013863 0.000007319 0.000017701 -0.000023629 -0.000009248 -0.000000416 0.000003185 0.000021605 -0.000003602 0.000010348 -0.000010805 -0.000006151 -0.000003620 -0.000008150 -0.000013756 0.000023238 -0.000004108 -0.000010958 -0.000012401 -0.000021703 0.000002713 0.000023073 -0.000027817 -0.000003566 -0.000009012 0.000002829 -0.000001306 0.000000740 0.000001124 0.000006080 -0.000001322 0.000000099 -0.000003841 -0.000003064 0.000000829 -0.000000037 -0.000002804 0.000001729 -0.000001861 -0.000004334 0.000000120 0.000003368 -0.000003716 0.000001172 -0.000003436 0.000003161 -0.000007020 0.000007489 -0.000010992 -0.000005594 -0.000001804 0.000004053 -0.000006455 -0.000005411 0.000014050 -0.000001752 -0.000002070 0.000005436 -0.000003979 0.000004282 0.000005490 0.000005677 0.000010568 -0.000002065 0.000014655 0.000010953 0.000004602 -0.000007101 -0.000001152 0.000002648 0.000010785 -0.000002027 -0.000013522 -0.000000989 -0.000005364 -0.000000075 0.000001185 0.000002221 -0.000000814 0.000001023 -0.000007128 -0.000002872 0.000001467 0.000003546 -0.000005006 0.000001786 -0.000001657 -0.000006261 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000285444 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12135.inp" -scrdir="/scratch/" chk=000285444-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 000285444 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000247 0.000063 0.066241 0.020317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.139144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.7085041644 202 472 202 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 33 33 33 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326951 0.000000 4.558477 3.177256 0.000000 4.814784 4.515024 2.373448 0.000000 1.485084 1.473436 3.175063 3.854060 0.000000 2.414677 2.450748 2.524894 2.429138 1.535084 0.000000 3.825768 3.266422 1.472288 1.486926 2.608727 1.533740 0.000000 2.483715 2.481177 3.591976 4.434638 1.536603 2.598560 3.049732 0.000000 1.483602 2.407147 5.357096 6.066349 2.372662 3.640325 4.945915 3.097679 0.000000 2.416409 1.480744 4.628927 5.913064 2.338322 3.660191 4.652899 3.003152 1.561902 0.000000 5.421139 4.071100 1.479453 2.370091 4.222698 3.254505 2.353505 4.938512 6.243621 5.533274 0.000000 5.871245 5.058604 2.347255 1.482713 4.787863 3.478981 2.390140 5.416710 6.957702 6.530214 1.539981 0.000000 2.857931 3.720511 4.814207 5.188250 2.562530 3.458762 3.992022 1.415846 3.517531 3.924276 6.131906 6.370631 0.000000 3.755100 2.897581 3.361314 4.781524 2.558759 3.426753 3.321830 1.417929 4.102088 3.499274 4.823499 5.476524 2.449815 0.000000 4.247512 4.870102 5.641656 6.110574 3.862717 4.703319 4.928086 2.452528 4.724020 4.994922 7.046312 7.242182 1.413644 2.827860 0.000000 4.893858 4.273132 4.467947 5.770181 3.858588 4.679174 4.403505 2.451896 5.171033 4.666054 5.944127 6.471168 2.825899 1.412433 2.446950 0.000000 5.095580 5.095187 5.500911 6.369674 4.371851 5.208247 5.104006 2.835395 5.434102 5.307107 6.968898 7.290086 2.450781 2.451683 1.414257 1.415074 0.000000 2.713134 2.523217 2.781277 2.666732 2.146980 1.103339 2.173672 3.505133 3.770913 3.725930 3.051757 3.416320 4.428854 4.266420 5.726669 5.601275 6.222578 0.000000 2.496278 3.355630 3.437257 2.603271 2.143779 1.105467 2.138401 2.966375 3.937612 4.344294 4.076315 3.927955 3.379558 4.023786 4.625243 5.113985 5.366280 1.784160 0.000000 4.133302 3.749942 2.067747 2.133881 2.892552 2.209785 1.103826 2.749729 5.245670 5.003387 3.196484 3.090585 3.491422 2.869681 4.182947 3.681160 4.267073 3.112589 2.537503 0.000000 2.133593 3.221567 6.067471 6.782364 3.000096 4.376663 5.595146 3.218677 1.105918 2.219412 7.095101 7.761102 3.270016 4.201708 4.274109 5.019437 5.053858 4.694269 4.548269 5.701968 0.000000 2.085612 3.096108 6.042378 6.592581 3.199934 4.211567 5.628370 4.139505 1.102081 2.241629 6.738003 7.443260 4.511932 5.163825 5.746249 6.268127 6.520772 4.091226 4.435490 6.064017 1.808540 0.000000 3.226608 2.081357 5.118423 6.490205 3.235836 4.346411 5.328038 4.060785 2.246312 1.100719 5.808260 6.936494 5.022244 4.435770 6.088124 5.611945 6.343147 4.155094 5.093758 5.820342 2.969811 2.451515 0.000000 3.108302 2.132937 4.957647 6.453595 2.844248 4.291963 5.071270 2.933589 2.216906 1.106412 6.035493 7.063280 3.781605 3.118285 4.590706 4.059225 4.710176 4.556155 4.971364 5.218062 2.371762 3.046969 1.809123 0.000000 6.331690 4.715632 2.086257 3.331188 5.063211 4.264907 3.273620 5.644597 7.021741 6.126796 1.100514 2.232044 6.897835 5.282278 7.701185 6.297133 7.442740 4.079974 5.132283 3.942598 7.853938 7.539107 6.315160 6.524656 0.000000 5.111911 3.778246 2.140420 2.820965 4.111752 3.178916 2.801295 5.123821 5.845612 5.167998 1.107667 2.207248 6.338868 5.199533 7.404611 6.456907 7.459026 2.615205 4.030202 3.818444 6.799964 6.180814 5.285247 5.829460 1.811764 0.000000 6.373141 5.707815 3.315448 2.094926 5.463707 4.055882 3.259741 6.269235 7.483115 7.146013 2.230693 1.102196 7.181081 6.459333 8.136473 7.508402 8.286400 3.757423 4.380198 4.045960 8.354509 7.833263 7.459007 7.792821 2.837427 2.480271 0.000000 6.682596 5.809101 2.785001 2.132469 5.499622 4.279734 2.944917 5.877091 7.771027 7.284414 2.200014 1.107152 6.779136 5.745070 7.471835 6.550212 7.372274 4.396849 4.682824 3.311862 8.499650 8.345159 7.745920 7.696730 2.471467 3.109989 1.813468 0.000000 2.500432 4.036052 5.351557 5.358173 2.748259 3.512750 4.341539 2.169378 3.311580 4.131368 6.532243 6.657411 1.095367 3.436443 2.187937 3.921133 3.448596 4.386982 3.156897 3.993905 3.042095 4.141472 5.185210 4.196185 7.404776 6.614507 7.343503 7.169680 0.000000 4.092591 2.585090 2.748022 4.623797 2.739723 3.446524 3.174359 2.170444 4.348398 3.401058 4.148434 5.041726 3.435548 1.095287 3.923005 2.188713 3.450455 4.084005 4.278613 2.974895 4.653062 5.327394 4.144629 3.100797 4.463546 4.517745 6.026865 5.320606 4.329486 0.000000 4.883923 5.826279 6.639338 6.873161 4.738691 5.516475 5.806466 3.444139 5.359815 5.844732 8.010557 8.089801 2.177620 3.923886 1.096028 3.441100 2.179872 6.537167 5.262611 5.038217 4.774030 6.305641 6.934714 5.455808 8.704936 8.359925 8.943034 8.304814 2.521184 5.019011 0.000000 5.861300 4.924485 4.794268 6.327276 4.732667 5.479165 5.000353 3.443275 6.049643 5.341025 6.221929 6.828999 3.921802 2.175208 3.440940 1.095907 2.180640 6.340630 6.011926 4.284580 5.925632 7.135508 6.181000 4.648678 6.390320 6.821569 7.905270 6.780927 5.017018 2.520989 4.348056 0.000000 6.158292 6.158211 6.425181 7.278123 5.467854 6.270010 6.069570 3.931409 6.445092 6.314314 7.888334 8.164845 3.444134 3.444693 2.181080 2.182087 1.096014 7.297283 6.390604 5.161192 5.976049 7.525723 7.329205 5.633672 8.294940 8.444455 9.183281 8.144156 4.356563 4.358403 2.512426 2.513805 0.000000 C13H16O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:33OOOOCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s4s6;s5;s1;s2s9;s3;s4s11;s8;s8;s13;s14;s15s16;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6470043 0.3609099 0.2872680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8338 LenP2D= 27639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.590724301150 -804.652796353700 -0.062072052550 -804.790782557923 -0.137986204224 -804.802963099901 -0.012180541978 -804.808342326661 -0.005379226759 -804.808799865322 -0.000457538661 -804.808835242435 -0.000035377114 -804.808838784876 -0.000003542441 -804.808862006765 -0.000023221888 -804.808862437185 -0.000000430421 -804.808862370832 0.000000066354 -804.808862545139 -0.000000174307 -804.808862550369 -0.000000005231 -804.808862550510 -0.000000000140 -804.808862550517 -0.000000000007 -804.808862550530 -0.000000000013 -804.808862551 16 8.009636461580e+02 -4.410438100106e+03 1.539957087234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389104. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.73D+02 5.22D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 3.59D+01 8.87D-01. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.73D-01 3.76D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.65D-05 4.77D-04. 66 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 8.24D-09 7.97D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.01D-12 7.08D-08. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 4.42D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.814 14.690 145.603 11.448 -6.217 127.964 239.186 39.739 241.024 33.674 -23.900 256.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.200S 2018-03-29T00:45:29.000+02:00 -18.76941 -18.76898 -18.76804 -18.76557 -10.00549 -9.99085 -9.95029 -9.94953 -9.94906 -9.94899 -9.91196 -9.90705 -9.90657 -9.90560 -9.90415 -9.90124 -9.89712 -0.98453 -0.97908 -0.89498 -0.89203 -0.77748 -0.73367 -0.69856 -0.67314 -0.67282 -0.64526 -0.57537 -0.57082 -0.56472 -0.54464 -0.54060 -0.50534 -0.46729 -0.46042 -0.44635 -0.43897 -0.42556 -0.42271 -0.41784 -0.39940 -0.39189 -0.38694 -0.37824 -0.37145 -0.36494 -0.35665 -0.35056 -0.34581 -0.32790 -0.32231 -0.31398 -0.30231 -0.29563 -0.28828 -0.27625 -0.27353 -0.22854 -0.22619 -0.21810 -0.21535 -0.21366 -0.20231 -0.04272 -0.03765 0.03149 0.04635 0.05548 0.07064 0.08452 0.09454 0.10179 0.10320 0.10568 0.10996 0.11808 0.13026 0.13551 0.13700 0.14500 0.14999 0.15237 0.15486 0.16090 0.17382 0.17709 0.17795 0.19044 0.19348 0.20311 0.21274 0.21454 0.21949 0.23472 0.23948 0.24401 0.24941 0.25070 0.26078 0.26417 0.27427 0.28854 0.29680 0.30422 0.30874 0.31172 0.31580 0.32456 0.32983 0.33807 0.35268 0.35980 0.36524 0.36714 0.37478 0.38004 0.38199 0.39132 0.39394 0.40826 0.41100 0.42611 0.43070 0.43921 0.44719 0.47568 0.48576 0.50890 0.51289 0.52993 0.54598 0.55148 0.56682 0.59056 0.61441 0.61956 0.63942 0.66574 0.66836 0.71044 0.74204 0.74366 0.76526 0.80904 0.83095 0.85303 0.87511 0.88486 0.88826 0.90722 0.91253 0.91686 0.93423 0.94573 0.95550 0.96310 0.97656 1.01108 1.02004 1.02487 1.04065 1.05241 1.05893 1.07630 1.08979 1.10757 1.12219 1.12615 1.14699 1.15321 1.17386 1.19069 1.19426 1.20362 1.25601 1.26587 1.32983 1.35293 1.38335 1.45691 1.51351 1.69451 1.77105 1.81455 1.84181 22.30759 22.45024 22.48272 22.52149 22.55359 22.56070 22.57496 22.58229 22.62087 22.66190 22.67830 22.69142 22.78493 41.52363 41.54914 41.57432 41.59885 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 O O O O 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 -0.276620 -0.254317 -0.260420 -0.277789 0.166066 -0.456951 -0.011310 0.326621 -0.317060 -0.340089 -0.324337 -0.299174 -0.390592 -0.348119 -0.221842 -0.239991 -0.236019 0.244845 0.246145 0.252628 0.214529 0.226880 0.232785 0.222186 0.232347 0.214588 0.225611 0.211525 0.267228 0.288743 0.226129 0.227821 0.227956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.276620 -0.254317 -0.260420 -0.277789 0.166066 0.034038 0.241318 0.326621 0.124349 0.114881 0.122598 0.137962 -0.123364 -0.059375 0.004288 -0.012171 -0.008064 0.00000 -1.82766438e-01 2.61227052e-01 6.02949640e-01 1.55813591e+02 1.46901586e+01 1.45602774e+02 1.14475584e+01 -6.21669933e+00 1.27964053e+02 -13.6100 -11.0784 -5.6059 -0.0007 0.0001 0.0007 21.1675 34.1389 41.6425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3184 33.7422 41.4259 56.9482 72.8306 80.7687 120.9798 189.3095 201.0219 219.7565 262.9005 281.1189 303.3595 339.8312 404.6934 437.8593 479.4110 500.0003 599.1093 613.1885 613.4783 670.3349 683.0428 688.6329 711.4871 723.8930 758.6211 786.2019 810.6196 830.8554 856.5062 866.0412 868.7283 906.1563 923.5394 938.1182 950.0593 961.2984 974.1795 982.0890 987.2436 990.7636 991.9012 1001.2047 1025.6776 1061.9745 1082.6350 1099.8664 1108.4225 1111.5523 1139.8442 1156.5222 1170.8962 1176.4696 1183.6945 1192.5477 1193.1027 1206.5171 1246.7162 1262.0604 1302.6390 1311.2728 1311.6807 1319.4331 1323.1604 1334.1332 1366.2158 1379.2142 1427.4596 1432.9423 1471.6971 1474.7159 1476.0303 1476.6761 1486.0712 1589.6613 1609.5606 2990.3699 2995.4824 2995.5528 3008.6419 3023.0253 3043.5528 3075.9854 3087.3844 3092.3417 3103.5484 3106.9306 3122.6378 3133.2499 3147.3425 3155.9439 3165.4229 3.4274 2.9660 4.4984 2.8598 3.8072 4.1584 3.4045 4.4081 3.2981 3.4026 4.5548 4.0934 3.6275 6.2526 2.8828 4.7581 2.9636 3.6907 5.0644 2.3653 6.3043 5.8406 5.2864 5.2439 1.7880 6.4585 2.4368 2.4407 3.7980 1.2697 2.2821 1.5307 2.9306 4.7450 2.9771 1.4389 3.7518 5.8706 3.0208 5.2131 2.2810 2.3200 4.0774 1.3344 2.3473 2.5718 1.6273 2.7453 1.6268 2.0704 2.4875 1.1460 1.0543 1.2091 1.1386 1.1534 1.2654 1.7420 1.4107 1.8111 1.3152 1.3045 1.2724 1.2694 1.2446 1.3757 1.3579 8.7454 1.0849 2.1914 1.0899 1.1214 1.9331 1.1399 1.1006 6.2885 6.0013 1.0695 1.0622 1.0610 1.0631 1.0602 1.0885 1.1034 1.1011 1.1015 1.1041 1.1020 1.0848 1.0885 1.0927 1.0956 1.1009 0.0008 0.0020 0.0045 0.0055 0.0119 0.0160 0.0294 0.0931 0.0785 0.0968 0.1855 0.1906 0.1967 0.4254 0.2782 0.5375 0.4013 0.5436 1.0710 0.5240 1.3979 1.5463 1.4531 1.4651 0.5333 1.9940 0.8263 0.8889 1.4704 0.5164 0.9864 0.6764 1.3031 2.2956 1.4961 0.7461 1.9952 3.1963 1.6891 2.9624 1.3099 1.3418 2.3636 0.7881 1.4549 1.7089 1.1238 1.9567 1.1776 1.5071 1.9042 0.9031 0.8516 0.9860 0.9399 0.9665 1.0613 1.4941 1.2919 1.6996 1.3149 1.3215 1.2898 1.3021 1.2838 1.4427 1.4933 9.8016 1.3024 2.6511 1.3908 1.4369 2.4814 1.4645 1.4321 9.3628 9.1603 5.6350 5.6157 5.6095 5.6698 5.7087 5.9406 6.1513 6.1836 6.2058 6.2656 6.2677 6.2320 6.2960 6.3772 6.4290 6.4990 5.5253 1.5450 0.7209 3.0713 0.2300 3.8480 1.0177 0.3076 9.2016 3.9727 6.5776 0.6438 0.6192 10.9599 0.2582 6.5635 16.3643 1.1941 26.8758 3.1708 0.3026 0.4654 7.6873 16.0947 78.4935 1.9149 36.1382 37.5275 23.0284 1.4601 5.0728 2.9420 8.3578 28.7575 66.2813 7.9268 29.1090 15.2397 10.3557 23.0389 0.8833 22.5652 91.8817 0.5316 23.6541 72.2978 1.8372 47.4037 0.5475 53.0219 62.2693 0.3370 0.0652 4.6715 3.8483 1.9093 13.8636 7.2927 10.2299 45.9317 15.9108 3.6482 0.9546 2.2509 3.1349 3.1866 37.5071 0.1540 13.3163 12.4893 5.2283 6.2820 5.2623 4.2382 3.8049 0.2048 0.2459 56.1277 28.7633 71.5287 84.2250 4.3354 33.0422 12.6863 30.2173 15.9204 55.2108 31.8298 0.0222 12.4078 16.6944 14.9097 20.4759 8 8 8 8 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 0.03 -0.03 -0.01 0.06 -0.06 -0.03 -0.05 -0.07 -0.02 0.05 -0.04 0.02 0.02 -0.05 -0.03 0.00 -0.07 -0.05 0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.11 0.04 0.01 0.08 -0.04 0.00 -0.13 0.15 0.04 0.04 0.24 0.06 -0.08 0.04 0.04 0.04 -0.07 -0.04 -0.12 0.06 0.05 0.00 -0.04 -0.03 -0.07 0.03 0.02 0.00 -0.07 -0.09 -0.02 -0.10 -0.05 0.04 -0.08 -0.08 0.08 0.14 0.01 0.21 0.03 0.04 0.09 -0.08 0.05 0.06 -0.05 -0.04 -0.11 0.22 0.06 -0.31 0.15 0.05 -0.06 0.41 0.08 0.25 0.30 0.09 -0.12 0.07 0.06 0.09 -0.12 -0.08 -0.18 0.12 0.09 0.04 -0.07 -0.05 -0.10 0.05 0.04 -0.03 -0.02 -0.04 -0.06 0.02 -0.02 0.00 0.04 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