Gaussian 09 GINC-KIMIK2019 CBGUSER 000108234 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,11,12,13,14,15,1/CRV:10.3,11.3,12.3,13.3,14.3,15.1/rA:39O1CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10495.inp" -scrdir="/scratch/" chk=000108234.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108234 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 12 35 13 36 14 37 15 38 39 1.2251 1.5327 1.5327 1.0975 1.0976 1.5307 1.0967 1.0968 1.5307 1.0967 1.0969 1.5334 1.097 1.097 1.5309 1.0969 1.0971 1.5335 1.0972 1.0974 1.5209 1.0964 1.0966 1.5069 1.0969 1.0972 1.0945 1.0945 1.0946 1.342 1.0894 1.4472 1.086 1.3386 1.0874 1.4761 1.0839 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 9 9 12 11 11 13 12 12 14 13 13 15 1 1 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 35 13 36 36 14 37 37 15 38 38 14 39 39 115.6776 108.7533 108.4601 108.7274 108.4827 106.3468 113.2741 109.0274 109.0132 109.4219 109.0999 106.7995 113.2832 109.1986 108.8091 109.385 109.1627 106.7957 113.3153 109.3617 108.9499 109.0672 109.1554 106.7837 113.1932 109.3388 109.0462 109.336 108.9442 106.7801 113.207 108.7979 108.4826 109.6967 109.378 107.0892 113.4519 109.3132 109.3641 109.0029 108.6421 106.8543 116.7056 108.9495 108.6749 107.96 107.485 106.6198 110.8958 110.3478 110.8537 108.1705 108.2957 108.1805 127.2609 114.1268 118.6116 122.9907 120.353 116.6563 122.6895 117.0258 120.2848 118.9988 123.0762 117.925 121.9353 121.7341 116.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 35 35 11 11 36 36 12 12 37 37 13 13 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 13 36 13 36 14 37 14 37 15 38 15 38 1 39 1 39 177.4544 -60.4567 55.7879 -59.8991 62.1898 178.4344 55.3588 177.4477 -66.3077 -177.7015 60.1265 -56.0948 59.6383 -62.5337 -178.7551 -55.6179 -177.7898 65.9888 -179.7091 -57.805 58.5712 58.4223 -179.6736 -63.2974 -58.0912 63.8129 -179.8109 176.7837 -61.0668 55.3465 -61.1483 61.0012 177.4145 55.3755 177.525 -66.0617 -176.8065 60.9639 -55.2087 61.125 -61.1046 -177.2772 -55.202 -177.4316 66.3959 -176.9706 61.1501 -55.5178 60.8783 -61.001 -177.6689 -55.476 -177.3554 65.9768 177.3073 -60.1671 55.635 -60.9658 61.5599 177.3619 56.2136 178.7393 -65.4587 60.2747 -179.8839 -60.0573 -177.6732 -57.8318 61.9948 -61.5814 58.2599 178.0866 2.9832 -177.3273 -120.0552 59.6343 125.2776 -55.0329 179.8191 -0.0839 0.1419 -179.7611 179.9982 -0.0299 -0.0954 179.8765 179.9302 -0.012 -0.0408 -179.983 -179.9371 0.0503 0.008 179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7372 LenP2D= 23271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.35D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00310 0.00327 0.00331 0.00345 0.00349 0.00362 0.00485 0.00537 0.01083 0.01438 0.01582 0.02029 0.02181 0.02198 0.02767 0.02885 0.03415 0.03442 0.03449 0.03456 0.03463 0.03511 0.03539 0.03599 0.04767 0.04799 0.04801 0.04802 0.04814 0.04816 0.04867 0.05183 0.05534 0.05612 0.07061 0.08290 0.08416 0.08433 0.08434 0.08442 0.08452 0.08490 0.10128 0.12006 0.12243 0.12266 0.12274 0.12285 0.12290 0.12297 0.13312 0.14425 0.16000 0.16000 0.16000 0.16002 0.16025 0.16062 0.16083 0.21158 0.21891 0.21904 0.21907 0.21912 0.21933 0.21955 0.21960 0.21979 0.22003 0.22109 0.22511 0.23777 0.29080 0.29134 0.29177 0.29224 0.29353 0.29374 0.29780 0.30586 0.31035 0.33158 0.33460 0.33919 0.33959 0.33965 0.33984 0.34004 0.34005 0.34013 0.34022 0.34028 0.34032 0.34040 0.34050 0.34054 0.34078 0.34108 0.34276 0.34298 0.34318 0.34659 0.34957 0.35135 0.35436 0.35846 0.38617 0.56801 0.60305 0.84753 RFO step: Lambda=-7.14039681D-09. 1 2 3 0.00137759 0.00000104 0.00000000 0.00000094 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39180 2.92001 2.92114 2.09800 2.09806 2.92053 2.09779 2.09776 2.92008 2.09808 2.09803 2.91978 2.09813 2.09812 2.92222 2.09813 2.09821 2.91640 2.09575 2.09573 2.91771 2.09611 2.09607 2.85242 2.10236 2.10243 2.09110 2.08928 2.09105 2.59172 2.08359 2.74490 2.07426 2.60278 2.08416 2.76951 2.07444 2.12033 1.97719 1.90768 1.90789 1.90652 1.90621 1.85433 1.97620 1.90716 1.90751 1.90736 1.90700 1.85467 1.97801 1.90695 1.90654 1.90700 1.90715 1.85409 1.97501 1.90577 1.90605 1.90942 1.90890 1.85483 1.97731 1.90886 1.90889 1.90543 1.90524 1.85406 1.96265 1.90729 1.90657 1.91203 1.91230 1.86016 1.97141 1.90448 1.90415 1.91273 1.91273 1.85467 2.03293 1.90809 1.90809 1.89022 1.88986 1.82300 1.93659 1.94759 1.93670 1.88135 1.87748 1.88132 2.20744 2.01828 2.05746 2.14529 2.09287 2.04503 2.18248 2.03859 2.06212 2.11698 2.12076 2.04545 2.17679 2.10479 2.00161 3.13386 -1.01901 1.00377 -1.01904 1.11127 3.13404 1.00383 3.13414 -1.12627 3.13573 1.00479 -1.01664 1.00480 -1.12613 3.13562 -1.01649 3.13577 1.11434 3.13363 -1.01842 1.00296 1.00343 3.13456 -1.12724 -1.01917 1.11196 3.13334 3.13559 -1.01777 1.00600 -1.01669 1.11313 3.13690 1.00511 3.13493 -1.12449 3.13484 1.00762 -1.02129 1.00575 -1.12148 3.13281 -1.01927 3.13669 1.10779 3.13934 1.00734 -1.01208 1.00761 -1.12439 3.13938 -1.01221 3.13898 1.11956 3.13603 -0.99824 0.98759 -1.02263 1.12629 3.11212 1.01223 -3.12204 -1.13621 1.04165 3.14008 -1.04463 -3.11416 -1.01574 1.08273 -1.08529 1.01314 3.11161 -0.00140 3.14094 -2.15956 0.98278 2.15647 -0.98438 -3.14009 0.00086 0.00073 -3.14150 3.14009 -0.00103 -0.00088 3.14118 -3.14093 0.00027 0.00019 3.14140 3.14113 -0.00028 -0.00009 -3.14151 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 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-0.00048 -0.00052 -0.00051 -0.00050 -0.00054 -0.00048 -0.00047 -0.00051 0.00025 0.00025 0.00026 0.00023 0.00023 0.00024 0.00025 0.00025 0.00026 -0.00013 -0.00005 -0.00007 -0.00009 -0.00001 -0.00003 -0.00008 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00061 -0.00062 -0.00068 -0.00069 -0.00065 -0.00065 0.00009 0.00011 0.00009 0.00012 -0.00026 -0.00016 -0.00029 -0.00019 0.00015 0.00008 0.00005 -0.00003 -0.00002 -0.00008 0.00005 0.00000 2.39176 2.92001 2.92112 2.09801 2.09807 2.92054 2.09780 2.09776 2.92012 2.09809 2.09804 2.91978 2.09814 2.09813 2.92218 2.09814 2.09822 2.91640 2.09575 2.09572 2.91773 2.09612 2.09608 2.85247 2.10236 2.10244 2.09111 2.08928 2.09106 2.59172 2.08359 2.74490 2.07425 2.60276 2.08417 2.76952 2.07446 2.12040 1.97722 1.90765 1.90789 1.90653 1.90620 1.85432 1.97616 1.90717 1.90753 1.90739 1.90700 1.85466 1.97797 1.90699 1.90655 1.90701 1.90715 1.85408 1.97508 1.90575 1.90604 1.90942 1.90887 1.85482 1.97735 1.90884 1.90887 1.90545 1.90523 1.85404 1.96261 1.90736 1.90655 1.91201 1.91232 1.86017 1.97140 1.90451 1.90415 1.91271 1.91274 1.85465 2.03296 1.90811 1.90809 1.89025 1.88980 1.82298 1.93658 1.94760 1.93670 1.88136 1.87747 1.88132 2.20744 2.01829 2.05745 2.14525 2.09291 2.04502 2.18252 2.03859 2.06207 2.11694 2.12078 2.04546 2.17683 2.10480 2.00155 3.13320 -1.01966 1.00312 -1.01969 1.11063 3.13341 1.00315 3.13348 -1.12693 3.13554 1.00460 -1.01684 1.00463 -1.12631 3.13543 -1.01665 3.13560 1.11415 3.13268 -1.01934 1.00201 1.00247 3.13364 -1.12820 -1.02013 1.11104 3.13239 3.13551 -1.01782 1.00590 -1.01675 1.11311 3.13684 1.00504 3.13490 -1.12456 3.13435 1.00714 -1.02181 1.00523 -1.12198 3.13226 -1.01975 3.13622 1.10728 3.13960 1.00760 -1.01182 1.00784 -1.12416 3.13962 -1.01196 3.13922 1.11981 3.13590 -0.99829 0.98752 -1.02272 1.12628 3.11209 1.01215 -3.12204 -1.13623 1.04164 3.14008 -1.04464 -3.11416 -1.01572 1.08275 -1.08531 1.01313 3.11160 -0.00202 3.14032 -2.16024 0.98210 2.15582 -0.98503 -3.14001 0.00098 0.00082 -3.14138 3.13983 -0.00119 -0.00117 3.14099 -3.14078 0.00035 0.00024 3.14137 3.14111 -0.00036 -0.00004 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005032 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219717e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 12 35 13 36 14 37 15 38 39 1.2657 1.5452 1.5458 1.1102 1.1102 1.5455 1.1101 1.1101 1.5452 1.1103 1.1102 1.5451 1.1103 1.1103 1.5464 1.1103 1.1103 1.5433 1.109 1.109 1.544 1.1092 1.1092 1.5094 1.1125 1.1126 1.1066 1.1056 1.1065 1.3715 1.1026 1.4525 1.0976 1.3773 1.1029 1.4656 1.0977 1.122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 9 9 12 11 11 13 12 12 14 13 13 15 1 1 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 35 13 36 36 14 37 37 15 38 38 14 39 39 113.2845 109.302 109.3141 109.2355 109.218 106.2451 113.228 109.2725 109.2922 109.2837 109.263 106.2646 113.3316 109.2603 109.2368 109.2633 109.2716 106.2317 113.16 109.1925 109.2085 109.4016 109.3718 106.274 113.2913 109.3697 109.3713 109.1731 109.1622 106.2297 112.4515 109.2795 109.2387 109.5514 109.5667 106.5793 112.9535 109.1186 109.0998 109.5911 109.5913 106.2645 116.4784 109.3257 109.3258 108.3014 108.2812 104.4502 110.9582 111.5889 110.9647 107.7935 107.5715 107.7918 126.4768 115.6391 117.884 122.9158 119.9125 117.1716 125.0466 116.8023 118.1511 121.2938 121.5103 117.1958 124.7207 120.5956 114.6837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 35 35 11 11 36 36 12 12 37 37 13 13 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 13 36 13 36 14 37 14 37 15 38 15 38 1 39 1 179.5571 -58.3849 57.5115 -58.3869 63.6711 179.5675 57.515 179.5729 -64.5306 179.6638 57.5703 -58.2491 57.5708 -64.5227 179.6579 -58.2404 179.6661 63.8467 179.5438 -58.3512 57.4654 57.4922 179.5971 -64.5862 -58.3943 63.7106 179.5273 179.6562 -58.3141 57.6394 -58.252 63.7777 179.7312 57.5885 179.6182 -64.4283 179.613 57.7321 -58.5155 57.6249 -64.2559 179.4965 -58.4 179.7192 63.4716 179.8711 57.7166 -57.9877 57.7318 -64.4227 179.873 -57.9955 179.85 64.1458 179.6815 -57.1947 56.5848 -58.5922 64.5316 178.3112 57.9965 -178.8798 -65.1002 59.6824 179.9135 -59.853 -178.4285 -58.1974 62.0361 -62.1828 58.0484 178.2819 -0.0804 179.9626 -123.7336 56.3093 123.5564 -56.4006 -179.9142 0.0494 0.042 -179.9944 179.9142 -0.0593 -0.0504 179.9762 -179.9622 0.0157 0.011 179.9889 179.9737 -0.0163 -0.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 184.14919999999995 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8.779462 3.142910 2.579668 3.095143 2.531339 4.785481 4.437417 0.000000 9.767920 2.804553 2.179520 4.250678 1.110275 5.276513 2.181287 6.688221 2.798135 7.814211 4.221056 4.977280 6.399437 7.374979 8.770001 2.579613 3.121197 2.537853 3.095078 4.448693 4.784388 1.776607 0.000000 14.012881 2.815867 4.255001 2.181404 5.286765 1.110282 6.689860 2.179850 7.814153 2.800891 9.197621 9.655791 11.085412 11.770175 13.231009 2.584533 3.144148 4.443594 4.788755 2.534323 3.096588 5.471995 5.164144 0.000000 14.035231 2.810632 4.255035 2.181455 5.280290 1.110324 6.689979 2.179739 7.807590 2.802809 9.196678 9.663466 11.095636 11.787082 13.248732 3.127538 2.584215 4.789435 4.451594 3.096590 2.538900 5.163880 5.449829 1.776130 0.000000 7.410077 4.250660 2.805788 5.276956 2.179160 6.687768 1.109021 7.820306 2.181108 9.198887 2.853205 2.961039 4.340131 5.081833 6.516451 4.785403 4.448665 3.122511 2.580578 5.448367 5.161477 2.537509 3.095495 7.041712 6.818965 0.000000 7.397908 4.249299 2.811290 5.282699 2.178621 6.686920 1.109010 7.826140 2.181297 9.199274 2.849063 2.952260 4.330830 5.070450 6.505253 4.436891 4.784554 2.579261 3.142930 5.161888 5.469508 3.095379 2.531125 6.808035 7.040995 1.778124 0.000000 14.354126 4.251690 5.277625 2.806708 6.687903 2.178349 7.818232 1.109213 9.191972 2.182370 10.400371 10.549688 11.897049 12.321492 13.763068 4.447394 4.785368 5.163443 5.449338 2.580816 3.125349 7.037951 6.814988 2.534093 3.093276 7.933424 7.742700 0.000000 14.379022 4.249207 5.279503 2.808526 6.684127 2.178089 7.820193 1.109193 9.187881 2.182357 10.401351 10.559011 11.909016 12.340442 13.782945 4.783497 4.438248 5.465925 5.158184 3.136760 2.577289 6.802292 7.034676 3.093150 2.531770 7.738762 7.950291 1.774775 0.000000 8.099797 5.255041 4.232061 6.663561 2.788282 7.797412 2.180795 9.178463 1.112522 10.352669 2.137931 3.282763 4.509804 5.724438 6.957811 5.438706 5.131411 4.770882 4.427099 7.018751 6.786250 2.551852 3.113294 7.926846 7.715604 2.541858 3.098277 9.437488 9.262107 0.000000 8.096747 5.249360 4.232864 6.664483 2.783500 7.792063 2.180824 9.179480 1.112559 10.348366 2.137695 3.281635 4.508207 5.722087 6.955215 5.132512 5.416700 4.436643 4.771645 6.798442 7.018115 3.096112 2.552970 7.717006 7.905188 3.098096 2.545974 9.276182 9.434350 1.758757 0.000000 16.385533 5.315032 6.722643 4.283026 7.856750 2.841822 9.237739 2.197862 10.403462 1.106562 11.777966 12.181539 13.599615 14.209375 15.671480 5.489631 5.199252 7.073795 6.846931 4.814696 4.473434 7.778888 7.971610 3.160998 2.615077 9.330520 9.495540 3.108498 2.548723 10.330649 10.473235 0.000000 16.703894 6.099434 7.361073 4.781128 8.670563 3.540380 9.939753 2.205091 11.233287 1.105598 12.530296 12.782424 14.161586 14.639333 16.090433 6.265521 6.266185 7.467512 7.461671 4.941115 4.936746 8.787698 8.786685 3.818401 3.819005 10.014695 10.019102 2.532107 2.531163 11.310418 11.310067 1.787329 0.000000 16.364142 5.318350 6.722232 4.282684 7.861326 2.843244 9.237232 2.197927 10.408453 1.106539 11.778329 12.174414 13.590019 14.193570 15.654629 5.199157 5.501804 6.842212 7.071035 4.470819 4.812569 7.988493 7.778763 2.614627 3.166344 9.494569 9.322388 2.547856 3.108493 10.490585 10.331607 1.785559 1.787291 0.000000 6.261473 7.367029 6.122727 8.690593 4.786714 9.949363 3.577189 11.265571 2.221348 12.525617 1.102589 2.123934 2.687631 4.063637 5.020700 7.461590 7.457247 6.301245 6.303943 8.817844 8.818408 4.926857 4.930150 10.022331 10.017561 3.877422 3.874790 11.362114 11.359507 2.528885 2.529133 12.618540 13.444134 12.622244 0.000000 5.102951 6.376761 4.850697 7.297021 4.198495 8.777779 2.674012 9.813161 2.828398 11.254828 2.141776 1.097649 2.184232 2.748868 4.207495 6.743991 6.756312 4.705344 4.724748 7.197913 7.216834 4.750928 4.742813 9.048187 9.060868 2.427050 2.415564 9.736338 9.750700 3.609278 3.607963 11.511403 12.010621 11.500020 3.104246 0.000000 3.938436 9.050898 7.620251 10.177904 6.563828 11.580824 5.089112 12.745681 4.209717 14.124506 2.700280 2.184250 1.102888 2.132317 2.673622 9.265234 9.270949 7.589866 7.601709 10.153792 10.165144 6.862759 6.859244 11.750220 11.756298 5.056509 5.049058 12.723767 12.731594 4.680142 4.678986 14.305268 14.950694 14.299331 2.434964 3.138959 0.000000 2.688935 8.756769 7.211692 9.478632 6.748010 11.008317 5.245630 11.874662 5.281548 13.376285 4.160635 2.796678 2.163923 1.097748 2.196245 9.172591 9.191898 6.914391 6.939365 9.249722 9.277460 7.298023 7.286295 11.340658 11.362187 4.855164 4.842457 11.688860 11.712795 5.981392 5.978745 13.700705 14.028013 13.680722 4.701761 2.582303 3.122422 0.000000 2.075220 11.032729 9.532663 12.009894 8.663146 13.481830 7.131885 14.523719 6.476150 15.968414 4.982976 4.106752 2.654231 2.186380 1.122028 11.312775 11.324829 9.376714 9.394098 11.883836 11.902576 9.029075 9.021771 13.711965 13.725540 6.939746 6.929869 14.416495 14.432023 6.975109 6.972878 16.209341 16.717957 16.196300 4.796947 4.713712 2.364172 3.149113 0.000000 1.5069234 0.0942988 0.0891937 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= 180 180 180 180 180 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7342 LenP2D= 23125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.41D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 179 179 179 179 179 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.797971488407 -621.876241443588 -0.078269955181 -622.088486957894 -0.212245514307 -619.131921825790 2.956565132105 -621.948094974481 -2.816173148691 -622.199082330812 -0.250987356331 -622.205832576530 -0.006750245717 -622.206709832236 -0.000877255706 -622.207087018756 -0.000377186520 -622.207091258536 -0.000004239781 -622.206736420720 0.000354837817 -622.206736394408 0.000000026312 -622.206736572206 -0.000000177798 -622.206736629482 -0.000000057276 -622.206736650011 -0.000000020529 -622.206736651508 -0.000000001497 -622.206736651528 -0.000000000020 -622.206736651545 -0.000000000016 -622.206736652 18 6.196779831247e+02 -3.156694900914e+03 1.059068306620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64659878e+00 1.47401698e+00 -1.40110860e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033684374 -0.048452881 0.000889206 0.000352229 0.002866254 0.000119707 0.003051395 -0.001574097 0.000528784 -0.003899171 0.000837388 0.000017166 -0.001966029 -0.000113362 -0.000343969 -0.001272761 -0.002254925 0.000514974 -0.000164944 -0.000056575 -0.000661147 -0.002883909 -0.000190554 -0.000208035 -0.002840764 -0.008052598 -0.001113927 0.002958832 -0.000173358 -0.000522911 0.016215171 0.020233997 0.000648667 -0.008895903 -0.013803249 0.000200552 0.024734751 0.020143618 -0.000052735 -0.030291805 -0.012934261 -0.000355462 0.036254583 0.022767141 0.000169556 0.001513693 0.005741940 -0.006157746 0.001890813 0.005562619 0.006238411 -0.002566258 -0.005221959 -0.006246184 -0.001713667 -0.005973157 0.006059741 -0.001140294 -0.005814303 -0.006223751 -0.001151716 -0.005912303 0.006101748 0.002519551 0.005170969 0.006170406 0.001534293 0.005831523 -0.006061182 0.002007212 0.005357054 -0.006141964 0.001299169 0.005713467 0.006139774 -0.002075052 -0.005026151 0.005425978 -0.002446524 -0.005010405 -0.005266379 -0.002047816 -0.005574632 -0.005887161 -0.003444763 -0.005192929 0.005459834 0.002140103 0.007451047 0.005819134 0.002651295 0.007353977 -0.005353339 0.002119588 0.004603257 0.005735353 0.006330353 -0.004236934 0.000392091 0.003160955 0.004633504 -0.005163130 -0.006378486 0.006404791 -0.000421362 0.004888776 -0.006447131 0.000235992 -0.006261890 0.006985768 -0.000481086 0.003459668 -0.007376016 0.000376365 -0.003956305 0.011733465 -0.000581968 0.048452881 0.009382683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.216552185467 -622.216594403770 -0.000042218302 -622.216594382355 0.000000021415 -622.216594424131 -0.000000041776 -622.216594436738 -0.000000012607 -622.216594439340 -0.000000002602 -622.216594439485 -0.000000000145 -622.216594439485 -0.000000000001 -622.216594439 8 6.187764467846e+02 -3.138640985986e+03 1.050560816761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749088 -9.974204 -9.936461 -9.931580 -9.922047 -9.916076 -9.914806 -9.902759 -9.897421 -9.892731 -9.890029 -9.888281 -9.887872 -9.886543 -9.879637 -0.935985 -0.763453 -0.739056 -0.725197 -0.706052 -0.681005 -0.652297 -0.618565 -0.581238 -0.557655 -0.535231 -0.516708 -0.514656 -0.510480 -0.493805 -0.437726 -0.437091 -0.422954 -0.420627 -0.397567 -0.388749 -0.379191 -0.373189 -0.368164 -0.359281 -0.350247 -0.343291 -0.343236 -0.336171 -0.331937 -0.327588 -0.308906 -0.305124 -0.305006 -0.293408 -0.289734 -0.289207 -0.279883 -0.279041 -0.273504 -0.261093 -0.217171 -0.194368 -0.107987 -0.020825 0.022661 0.075339 0.079145 0.080600 0.087541 0.092390 0.099392 0.108442 0.112714 0.120698 0.127561 0.131090 0.138314 0.141287 0.151099 0.151856 0.155370 0.162861 0.168691 0.170889 0.171925 0.177332 0.177824 0.185023 0.185549 0.193763 0.195521 0.198532 0.213213 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0.09731 0.86170 -0.37194 -0.03104 1.38742 0.09310 0.08941 0.05133 -0.00746 0.31125 0.13208 0.00218 -0.00661 0.03528 0.10727 0.14026 0.40574 0.31061 -0.00260 1.38023 0.97579 -0.98925 -0.68724 0.17372 0.46198 0.32365 -0.33581 -0.29552 -0.57138 -0.31664 -0.09509 -0.00211 0.18968 -0.05394 -0.07399 0.01323 -0.01144 -0.87726 -0.01360 0.18645 0.00379 0.05309 0.01130 1.32294 0.05108 -0.10584 0.66940 1.66794 -1.77202 -1.05081 0.13068 -0.06841 0.00323 0.55445 0.11202 -0.80927 0.17707 -0.10438 0.03161 -1.65134 -0.08440 -0.00676 -0.00223 -0.01880 0.00893 -0.00975 -0.01907 0.03505 -0.00832 -0.00050 -0.01547 -0.00947 0.04510 0.02482 -0.12715 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13257 0.85913 0.98044 0.86170 1.28544 1.12879 0.93780 0.40280 0.27224 0.35639 1.17431 0.81421 0.72357 0.61907 0.85919 0.87740 0.91471 0.05621 0.13499 0.20616 1.17431 0.81421 0.72326 0.62082 0.86190 0.87430 0.91573 0.05886 0.13436 0.20748 1.17431 0.81422 0.72373 0.61883 0.86173 0.87498 0.91461 0.05236 0.13694 0.20156 1.17430 0.81418 0.72188 0.63125 0.85730 0.87946 0.91583 0.05197 0.13644 0.19682 1.17432 0.81423 0.72486 0.61215 0.85957 0.87571 0.91388 0.05104 0.12844 0.19933 1.17429 0.81423 0.72295 0.62177 0.86234 0.87545 0.92127 0.07118 0.12173 0.19575 1.17431 0.81428 0.72445 0.60735 0.85455 0.87752 0.91667 0.04433 0.14488 0.19821 1.17426 0.81419 0.72402 0.64615 0.86391 0.89624 0.91603 0.03416 0.15741 0.20136 1.17426 0.81436 0.72496 0.68431 0.87198 0.91090 0.91583 0.14746 0.21945 0.23257 1.17452 0.81404 0.76064 0.53715 0.91437 0.93452 0.70219 0.05348 0.05854 0.23743 1.17440 0.81406 0.75874 0.49307 0.90798 0.93881 0.76793 0.01133 0.07623 0.24548 1.17450 0.81397 0.76770 0.50642 0.92283 0.94729 0.70364 0.06431 0.03378 0.23880 1.17443 0.81407 0.76023 0.50433 0.90902 0.93689 0.75912 0.06660 0.08833 0.24376 1.17464 0.81403 0.79672 0.45201 0.92059 0.89655 0.67003 0.11973 0.09257 0.18414 0.51375 0.29394 0.51374 0.29408 0.51364 0.29248 0.51364 0.29240 0.51362 0.29598 0.51362 0.29609 0.51346 0.29636 0.51345 0.29621 0.51356 0.29846 0.51355 0.29862 0.51321 0.28485 0.51324 0.28508 0.51418 0.29059 0.51419 0.29057 0.50695 0.27311 0.50692 0.27324 0.51093 0.27948 0.51136 0.27262 0.51093 0.27942 0.51483 0.27243 0.51555 0.23177 0.51281 0.26746 0.51038 0.23228 0.51211 0.33306 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 37 38 39 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.217303 -0.379812 -0.385215 -0.373269 -0.379428 -0.353525 -0.380947 -0.356557 -0.427742 -0.696076 -0.186881 -0.188035 -0.173235 -0.256775 -0.121004 0.192314 0.192178 0.193875 0.193954 0.190396 0.190289 0.190178 0.190341 0.187982 0.187832 0.201939 0.201681 0.195227 0.195234 0.219944 0.219845 0.209595 0.216021 0.209649 0.212747 0.252680 0.219736 0.257337 0.154832 0.00000 1.87238727e+00 1.61226882e+00 1.88121709e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7591 4.0980 0.0478 6.2805 -140.0036 -98.1531 -95.5995 -27.7857 -0.3449 -0.1011 -28.7515 13.0990 15.6525 -27.7857 -0.3449 -0.1011 289.4498 27.3637 0.5139 21.0020 206.6659 3.2774 -14.6140 -1.0388 0.5814 1.2888 -18005.0801 -1002.1152 -160.1581 -1583.2360 -44.4929 -125.4350 -2.7768 -22.7224 -2.2874 -3036.8014 -2461.3016 -182.5980 -9.8818 -10.3935 32.0339 0 -622.2165944 8.362E-9 6.758E-6 -21.3760601,9.7387895,11.6372706,-20.6579516,-0.2564452,-0.0751959 C01 [X(C14H24O1)] 1.8723873 1.6122688 0.0188122 @ 0.000004247 0.000020943 0.000005935 0.000003971 -0.000002988 -0.000002729 0.000006388 0.000002626 -0.000002287 -0.000016018 0.000003621 0.000002282 -0.000006848 -0.000004913 -0.000000694 0.000018007 -0.000018130 -0.000002367 0.000003458 0.000003509 -0.000001299 -0.000011011 0.000012281 0.000002970 0.000012516 -0.000011673 -0.000002415 0.000005603 -0.000003830 0.000001664 -0.000012880 0.000012476 -0.000009255 0.000000650 -0.000004806 -0.000006512 0.000014788 -0.000005888 0.000004468 -0.000013190 0.000013123 0.000003356 0.000008968 -0.000030453 -0.000007765 -0.000000621 -0.000004360 -0.000001892 0.000000403 0.000002046 -0.000000563 -0.000002625 -0.000003112 0.000001036 0.000000939 -0.000000984 0.000001248 0.000000192 -0.000004510 0.000002791 -0.000000219 -0.000001284 0.000002271 -0.000000245 0.000002537 0.000000343 0.000002962 0.000000548 -0.000003285 -0.000001136 -0.000002019 -0.000001956 0.000000474 0.000003262 0.000001655 -0.000002395 0.000001992 -0.000000691 -0.000000482 0.000002709 0.000000161 0.000001132 -0.000006872 0.000002574 -0.000003586 -0.000002913 0.000003090 0.000004702 0.000007242 -0.000002315 -0.000000478 0.000001548 -0.000002241 -0.000001070 -0.000000648 0.000001572 -0.000001110 -0.000002506 0.000001251 -0.000000393 -0.000003008 0.000000477 -0.000000173 -0.000002525 -0.000000059 -0.000003682 0.000003104 0.000003621 -0.000007417 0.000003586 -0.000000213 0.000002699 -0.000000012 0.000002807 -0.000006519 0.000020282 0.000002964 184.14919999999995 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,11,12,13,14,15,1/CRV:10.3,11.3,12.3,13.3,14.3,15.1/rA:39O1CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000108234 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,11,12,13,14,15,1/CRV:10.3,11.3,12.3,13.3,14.3,15.1/rA:39O1CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7307.inp" -scrdir="/scratch/" chk=000108234-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108234 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 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| 0.000029 0.000008 0.075933 0.027235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.0871244232 198 456 198 58 58 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 39 39 39 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,11,12,13,14,15,1/CRV:10.3,11.3,12.3,13.3,14.3,15.1/rA:39O1CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.415941 0.000000 9.872487 1.545204 0.000000 12.167147 1.545801 2.581774 0.000000 9.297813 2.580665 1.545479 3.964293 0.000000 13.695402 2.582500 3.964935 1.545238 5.163165 0.000000 7.761891 3.962349 2.579551 5.161324 1.545080 6.508192 0.000000 14.558103 3.966224 5.164153 2.582380 6.510410 1.546373 7.743704 0.000000 7.494947 5.147811 3.953091 6.496877 2.567162 7.730305 1.543294 9.062989 0.000000 16.063197 5.158810 6.505553 3.960603 7.739470 2.576315 9.069152 1.543986 10.306599 0.000000 6.125077 6.503352 5.173708 7.754984 3.949535 9.074212 2.595655 10.337142 1.509438 11.644404 0.000000 4.927563 6.952106 5.482423 8.018824 4.557298 9.447134 3.025727 10.577545 2.573086 11.974214 1.371478 0.000000 3.652022 8.391805 6.906344 9.417662 6.009494 10.866895 4.477822 11.959275 3.907975 13.377763 2.481107 1.452539 0.000000 2.421343 9.122074 7.590042 9.987046 6.911617 11.489719 5.368858 12.458121 5.083000 13.929694 3.758456 2.510899 1.377335 0.000000 1.265686 10.583786 9.053817 11.450588 8.340701 12.954941 6.795673 13.913694 6.377890 15.390108 4.957644 3.846809 2.478291 1.465564 0.000000 11.796505 1.110216 2.180448 2.180109 2.813151 2.808059 4.250882 4.253741 5.268314 5.273923 6.671441 7.231921 8.672269 9.473520 10.920712 0.000000 11.815846 1.110244 2.180625 2.179901 2.806521 2.813033 4.251315 4.253352 5.261737 5.277445 6.670747 7.239432 8.681823 9.488799 10.936371 1.776192 0.000000 9.580383 2.179980 1.110102 2.813902 2.180366 4.253148 2.804506 5.285694 4.243591 6.686670 5.303768 5.437114 6.806501 7.374328 8.830596 2.532579 3.095915 0.000000 9.604217 2.180224 1.110087 2.807366 2.180087 4.252431 2.811249 5.278668 4.243818 6.684296 5.309696 5.451096 6.822107 7.395230 8.851359 3.095946 2.538904 1.776202 0.000000 11.926933 2.180460 2.807545 1.110257 4.252700 2.180006 5.276278 2.813299 6.678269 4.250616 7.842065 7.985884 9.342367 9.820481 11.271353 2.537813 3.095505 2.582629 3.124183 0.000000 11.954582 2.180136 2.812479 1.110230 4.251212 2.180094 5.281652 2.808223 6.676850 4.248669 7.846383 7.999148 9.358077 9.843089 11.294431 3.095403 2.532596 3.143144 2.580899 1.776058 0.000000 9.779365 2.811249 2.179318 4.250413 1.110283 5.282741 2.181678 6.687889 2.792473 7.819041 4.220364 4.982261 6.405489 7.384395 8.779462 3.142911 2.579669 3.095144 2.531340 4.785482 4.437418 0.000000 9.767920 2.804553 2.179521 4.250678 1.110275 5.276513 2.181287 6.688221 2.798134 7.814212 4.221056 4.977280 6.399437 7.374979 8.770001 2.579614 3.121198 2.537854 3.095079 4.448693 4.784389 1.776608 0.000000 14.012881 2.815867 4.255001 2.181403 5.286765 1.110282 6.689859 2.179849 7.814153 2.800892 9.197621 9.655791 11.085412 11.770174 13.231008 2.584533 3.144148 4.443594 4.788754 2.534323 3.096587 5.471996 5.164144 0.000000 14.035231 2.810632 4.255035 2.181454 5.280290 1.110323 6.689979 2.179738 7.807590 2.802809 9.196678 9.663466 11.095636 11.787081 13.248731 3.127538 2.584214 4.789435 4.451593 3.096590 2.538900 5.163881 5.449829 1.776130 0.000000 7.410077 4.250661 2.805788 5.276957 2.179160 6.687769 1.109021 7.820307 2.181108 9.198888 2.853205 2.961039 4.340131 5.081833 6.516450 4.785403 4.448665 3.122511 2.580579 5.448367 5.161477 2.537509 3.095495 7.041713 6.818965 0.000000 7.397908 4.249298 2.811290 5.282700 2.178621 6.686919 1.109010 7.826140 2.181297 9.199274 2.849063 2.952261 4.330830 5.070450 6.505253 4.436891 4.784554 2.579260 3.142930 5.161888 5.469508 3.095379 2.531125 6.808034 7.040995 1.778124 0.000000 14.354126 4.251690 5.277625 2.806708 6.687903 2.178349 7.818231 1.109213 9.191971 2.182370 10.400371 10.549688 11.897050 12.321491 13.763068 4.447394 4.785368 5.163443 5.449338 2.580816 3.125348 7.037952 6.814988 2.534093 3.093276 7.933424 7.742699 0.000000 14.379022 4.249207 5.279503 2.808526 6.684127 2.178089 7.820193 1.109193 9.187881 2.182357 10.401352 10.559012 11.909017 12.340442 13.782945 4.783497 4.438248 5.465926 5.158184 3.136761 2.577289 6.802293 7.034676 3.093149 2.531770 7.738762 7.950291 1.774775 0.000000 8.099796 5.255042 4.232061 6.663561 2.788282 7.797412 2.180795 9.178464 1.112523 10.352670 2.137932 3.282763 4.509804 5.724437 6.957810 5.438707 5.131412 4.770882 4.427100 7.018752 6.786251 2.551851 3.113295 7.926847 7.715605 2.541858 3.098278 9.437488 9.262108 0.000000 8.096746 5.249361 4.232865 6.664484 2.783500 7.792063 2.180825 9.179481 1.112559 10.348367 2.137695 3.281635 4.508207 5.722087 6.955214 5.132513 5.416701 4.436644 4.771646 6.798443 7.018116 3.096113 2.552970 7.717006 7.905188 3.098096 2.545974 9.276183 9.434351 1.758757 0.000000 16.385533 5.315032 6.722642 4.283025 7.856749 2.841822 9.237738 2.197861 10.403461 1.106562 11.777966 12.181538 13.599615 14.209375 15.671480 5.489630 5.199251 7.073796 6.846930 4.814696 4.473434 7.778888 7.971610 3.160998 2.615077 9.330520 9.495540 3.108498 2.548722 10.330649 10.473235 0.000000 16.703894 6.099433 7.361073 4.781128 8.670562 3.540380 9.939752 2.205090 11.233286 1.105598 12.530296 12.782424 14.161587 14.639332 16.090432 6.265520 6.266185 7.467513 7.461670 4.941116 4.936746 8.787699 8.786685 3.818401 3.819005 10.014695 10.019102 2.532107 2.531163 11.310418 11.310067 1.787329 0.000000 16.364142 5.318350 6.722232 4.282684 7.861326 2.843245 9.237232 2.197926 10.408453 1.106539 11.778330 12.174415 13.590020 14.193570 15.654629 5.199156 5.501804 6.842213 7.071034 4.470819 4.812569 7.988494 7.778763 2.614627 3.166344 9.494570 9.322388 2.547856 3.108493 10.490586 10.331607 1.785559 1.787291 0.000000 6.261473 7.367029 6.122727 8.690593 4.786714 9.949363 3.577189 11.265571 2.221348 12.525617 1.102589 2.123934 2.687631 4.063636 5.020700 7.461590 7.457248 6.301244 6.303943 8.817844 8.818408 4.926856 4.930149 10.022331 10.017561 3.877422 3.874790 11.362114 11.359508 2.528885 2.529133 12.618540 13.444134 12.622244 0.000000 5.102951 6.376761 4.850697 7.297021 4.198495 8.777779 2.674012 9.813161 2.828398 11.254828 2.141776 1.097648 2.184232 2.748868 4.207495 6.743991 6.756312 4.705344 4.724749 7.197914 7.216835 4.750928 4.742813 9.048187 9.060868 2.427050 2.415564 9.736338 9.750701 3.609278 3.607963 11.511403 12.010622 11.500020 3.104245 0.000000 3.938436 9.050898 7.620250 10.177904 6.563828 11.580823 5.089112 12.745681 4.209717 14.124506 2.700280 2.184249 1.102887 2.132317 2.673622 9.265235 9.270949 7.589866 7.601709 10.153791 10.165144 6.862758 6.859244 11.750220 11.756297 5.056508 5.049058 12.723767 12.731594 4.680142 4.678986 14.305267 14.950693 14.299331 2.434963 3.138959 0.000000 2.688936 8.756769 7.211692 9.478632 6.748010 11.008316 5.245630 11.874662 5.281548 13.376285 4.160635 2.796678 2.163923 1.097747 2.196246 9.172591 9.191898 6.914390 6.939364 9.249721 9.277460 7.298022 7.286295 11.340658 11.362187 4.855164 4.842457 11.688859 11.712795 5.981392 5.978745 13.700705 14.028013 13.680721 4.701760 2.582302 3.122421 0.000000 2.075220 11.032728 9.532663 12.009894 8.663146 13.481830 7.131885 14.523719 6.476151 15.968414 4.982975 4.106751 2.654231 2.186380 1.122028 11.312775 11.324829 9.376713 9.394097 11.883835 11.902575 9.029074 9.021771 13.711965 13.725539 6.939745 6.929869 14.416495 14.432023 6.975109 6.972878 16.209340 16.717957 16.196299 4.796946 4.713711 2.364172 3.149113 0.000000 C14H24O 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:10,8,6,4,2,3,5,7,9,11,12,13,14,15,1/CRV:10.3,11.3,12.3,13.3,14.3,15.1/rA:39O1CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5069234 0.0942988 0.0891937 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= 9591 NPrTT= 47358 LenC2= 7342 LenP2D= 23125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.41D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 179 179 179 179 179 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.831869681523 -621.965154497189 -0.133284815666 -622.046854344715 -0.081699847525 -619.466928076940 2.579926267775 -621.994042511326 -2.527114434386 -622.208687958260 -0.214645446934 -622.216199677993 -0.007511719733 -622.217013630507 -0.000813952513 -622.217141045530 -0.000127415023 -622.217149152021 -0.000008106491 -622.216592301490 0.000556850531 -622.216592171537 0.000000129954 -622.216592453852 -0.000000282315 -622.216592491470 -0.000000037618 -622.216592530976 -0.000000039506 -622.216592532391 -0.000000001415 -622.216592532453 -0.000000000062 -622.216592532478 -0.000000000026 -622.216592532494 -0.000000000015 -622.216592532 19 6.187764375999e+02 -3.138640937221e+03 1.050560782666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 2818572288 MDV= 2624358390 LenX= 2624358390 LenY= 2624318745 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026176. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 5.07D+02 1.99D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 1.59D+02 2.45D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 6.58D-01 9.61D-02. 116 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 4.18D-04 2.18D-03. 46 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 1.89D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 2.01D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 5.55D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.226 -45.886 173.358 0.078 0.001 103.254 379.627 -161.212 388.266 0.337 -0.313 176.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.600S Thu Aug 3 15:16:06 2017 -18.74909 -9.97420 -9.93646 -9.93158 -9.92205 -9.91608 -9.91481 -9.90276 -9.89742 -9.89273 -9.89003 -9.88828 -9.88787 -9.88654 -9.87964 -0.93598 -0.76345 -0.73906 -0.72520 -0.70605 -0.68100 -0.65230 -0.61857 -0.58124 -0.55766 -0.53523 -0.51671 -0.51466 -0.51048 -0.49381 -0.43773 -0.43709 -0.42295 -0.42063 -0.39757 -0.38875 -0.37919 -0.37319 -0.36816 -0.35928 -0.35025 -0.34329 -0.34324 -0.33617 -0.33194 -0.32759 -0.30891 -0.30512 -0.30501 -0.29341 -0.28973 -0.28921 -0.27988 -0.27904 -0.27350 -0.26109 -0.21717 -0.19437 -0.10799 -0.02082 0.02266 0.07534 0.07914 0.08060 0.08754 0.09239 0.09939 0.10844 0.11271 0.12070 0.12756 0.13109 0.13831 0.14129 0.15110 0.15186 0.15537 0.16286 0.16869 0.17089 0.17193 0.17733 0.17782 0.18502 0.18555 0.19376 0.19552 0.19853 0.21321 0.22142 0.22657 0.22839 0.23927 0.24004 0.25426 0.25648 0.25842 0.27153 0.27839 0.27884 0.28437 0.28800 0.29810 0.29853 0.30543 0.30918 0.31180 0.31895 0.32519 0.33711 0.33744 0.34351 0.35999 0.36197 0.36635 0.37193 0.37566 0.39066 0.41787 0.42179 0.42476 0.43236 0.44074 0.44152 0.45180 0.45540 0.46685 0.47443 0.48535 0.49936 0.50118 0.50957 0.52111 0.53473 0.54443 0.56381 0.58688 0.60248 0.61483 0.67701 0.72213 0.72441 0.76420 0.80045 0.82284 0.83137 0.83704 0.86394 0.88199 0.91179 0.91875 0.93741 0.94284 0.95079 0.96778 0.97574 0.98402 1.01206 1.01489 1.02214 1.03262 1.07270 1.08369 1.10942 1.11128 1.11665 1.12710 1.16519 1.16656 1.16909 1.17171 1.18423 1.19061 1.22454 1.26501 1.26605 1.29558 1.32192 1.34369 1.41402 1.46426 1.54409 1.67031 22.33726 22.45329 22.49627 22.51723 22.55151 22.58444 22.61430 22.63095 22.64807 22.67041 22.68610 22.68767 22.70307 22.73800 41.53637 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 37 38 39 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.217303 -0.379816 -0.385217 -0.373271 -0.379430 -0.353530 -0.380945 -0.356555 -0.427744 -0.696082 -0.186880 -0.188036 -0.173238 -0.256769 -0.121007 0.192315 0.192180 0.193876 0.193955 0.190397 0.190290 0.190179 0.190342 0.187984 0.187834 0.201939 0.201681 0.195228 0.195234 0.219944 0.219846 0.209597 0.216022 0.209651 0.212746 0.252682 0.219735 0.257334 0.154833 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 C C C C C C C C C C C C C C -0.217303 0.004678 0.002614 0.007416 0.001091 0.022287 0.022675 0.033907 0.012046 -0.060812 0.025866 0.064646 0.046497 0.000564 0.033826 0.00000 -1.86578616e+00 1.62002253e+00 -3.17262140e-03 2.53226309e+02 -4.58855758e+01 1.73357665e+02 7.81355412e-02 5.39947566e-04 1.03253798e+02 -30.8008 -4.2861 -4.0535 -0.0009 0.0010 0.0013 12.0650 21.2620 23.9380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2360 21.0048 23.7926 59.5786 61.2517 67.6583 84.9894 98.3414 117.9766 119.2414 130.9129 144.9220 158.5439 197.4703 212.9202 221.8680 254.0914 271.8959 324.9208 360.1556 364.9545 419.9325 454.1315 481.3307 552.3360 647.5617 710.9776 719.4180 725.1852 746.9467 786.5643 826.6514 873.1693 886.2591 896.5187 928.7690 947.2307 951.5431 973.5353 988.8520 1010.9716 1017.8790 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