Gaussian 09 GINC-KIMIK2123 CBGUSER 000070370 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.2141999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:38SOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s1s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25312.inp" -scrdir="/scratch/" chk=000070370.chk nprocshared=8 mem=31GB #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 000070370 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 32 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 31.9720718 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 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 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 (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 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 38 7 37 5 8 9 10 6 11 12 13 7 14 7 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 16 36 1.7824 1.3413 1.364 0.9737 1.5378 1.544 1.5441 1.5455 1.4933 1.5641 1.5596 1.5595 1.3727 1.3738 1.395 1.3948 1.0969 1.0968 1.0985 1.0967 1.097 1.093 1.0934 1.0965 1.0963 1.0939 1.0961 1.098 1.0959 1.096 1.0963 1.0964 1.0953 1.0971 1.3949 1.0813 1.3948 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 5 5 5 8 8 9 6 6 6 11 11 12 3 3 7 4 4 7 2 2 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 16 6 6 16 1 1 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 38 37 8 9 10 9 10 10 11 12 13 12 13 13 7 14 14 7 15 15 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 16 36 36 14 15 15 97.4063 106.3873 109.6551 109.6674 113.8569 109.2013 107.1685 107.1671 115.3438 111.2028 111.1907 105.491 105.4974 107.6167 119.1804 117.6167 123.2029 120.7688 119.2309 120.0003 121.5966 119.9959 118.4075 112.763 112.8151 109.8443 110.1994 105.1756 105.511 111.0531 110.5376 113.9936 107.1364 107.5981 106.1742 113.2926 111.0976 110.6722 106.6305 107.2448 107.6261 113.7781 111.6445 110.5629 109.8511 104.0308 106.469 111.3455 111.3062 110.9347 108.0103 107.2907 107.7759 111.4788 112.7241 111.0957 108.8072 107.2319 105.1687 118.386 125.1136 116.4999 120.0045 122.1233 117.8504 119.9979 120.0034 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 37 37 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 14 14 3 3 7 7 4 4 15 15 4 4 7 7 5 5 35 35 6 6 36 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 15 16 16 7 7 5 5 5 5 5 5 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 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 14 15 5 6 7 14 7 14 7 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 7 15 7 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 6 2 6 16 35 16 35 2 5 2 5 16 36 16 36 1 15 1 15 1 14 1 14 16.7166 -163.3079 112.2102 -67.7921 -179.9921 0.0087 60.1053 -119.8939 -59.947 120.0538 -62.3746 63.2697 -179.3266 57.8123 -176.5433 -59.1396 173.5797 -60.776 56.6277 51.6138 170.3879 -70.1173 -68.5656 50.2085 169.7033 175.6662 -65.5598 53.9351 65.8933 -174.1012 -54.5983 -172.6696 -52.6641 66.8388 -55.5585 64.447 -176.05 -29.9514 150.0503 90.0966 -89.9017 -149.9986 30.0031 80.5409 -44.4934 -162.8281 -42.5892 -167.6235 74.0418 -156.3397 78.626 -39.7087 -60.4013 179.0196 59.016 65.3278 -55.2513 -175.2548 177.5945 57.0154 -62.9881 52.8108 -69.8996 172.3497 -72.9152 164.3745 46.6237 174.8225 52.1121 -65.6387 -0.0028 179.9994 179.9963 -0.0015 -179.9994 -0.2567 0.0015 179.7442 0.007 -179.9952 -179.9947 0.0031 179.9936 1.7295 -0.0047 -178.2688 179.9724 -0.0031 0.2076 -179.7679 -179.9707 0.0047 -1.6334 178.342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 10440 NPrTT= 51122 LenC2= 9683 LenP2D= 31424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00107 0.00207 0.00230 0.00236 0.00369 0.00434 0.00475 0.00901 0.01478 0.01549 0.01767 0.01832 0.02043 0.02093 0.02268 0.02474 0.02630 0.04160 0.04659 0.04988 0.05182 0.05233 0.05259 0.05398 0.05423 0.05518 0.05546 0.05586 0.05613 0.05643 0.05664 0.05674 0.05784 0.05967 0.06148 0.06589 0.13387 0.14640 0.15084 0.15394 0.15685 0.15823 0.15883 0.15893 0.15966 0.15989 0.15994 0.15998 0.16000 0.16008 0.16014 0.16022 0.16071 0.16073 0.16180 0.16219 0.16359 0.16487 0.16669 0.17801 0.18421 0.20440 0.21183 0.22862 0.23420 0.24620 0.25450 0.26247 0.26644 0.26784 0.27470 0.27538 0.28031 0.28180 0.28857 0.31394 0.33823 0.33857 0.33916 0.33991 0.34017 0.34030 0.34043 0.34054 0.34064 0.34076 0.34104 0.34110 0.34179 0.34197 0.34258 0.34314 0.34690 0.34759 0.34904 0.35714 0.37279 0.37384 0.40014 0.44110 0.45249 0.45848 0.48620 0.49662 0.52097 0.52644 0.64969 RFO step: Lambda=-1.27320690D-08. 1 2 0.00067201 0.00000089 0.00000096 0.00000001 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 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 3.50909 2.62549 2.67310 1.86435 2.93214 2.93498 2.94796 2.94769 2.94169 2.95799 2.95721 2.93592 2.70361 2.67490 2.70616 2.67854 2.09000 2.08964 2.08867 2.09024 2.09130 2.08001 2.08005 2.09130 2.09000 2.09003 2.08771 2.08966 2.09079 2.08960 2.08753 2.08790 2.08758 2.08881 2.66224 2.06298 2.65799 2.06246 1.69201 1.92800 1.95153 1.91927 1.92160 1.87562 1.87442 1.92041 1.93306 1.93284 1.95089 1.94019 1.85259 1.85144 2.13461 2.11002 2.03855 2.13634 2.10403 2.04281 2.01985 2.11435 2.14898 1.95659 1.95573 1.89916 1.89594 1.87693 1.87617 1.93069 1.91364 1.94170 1.88579 1.89632 1.89444 1.94247 1.91344 1.93059 1.89433 1.89601 1.88573 2.00035 1.91837 1.91815 1.85923 1.87460 1.88925 2.00285 1.91806 1.91818 1.87259 1.85828 1.88990 1.95215 1.95227 1.90546 1.89420 1.87842 1.87848 2.12041 2.09193 2.07083 2.11488 2.09995 2.06835 2.09931 2.08201 2.10061 1.38766 -1.80743 3.12191 -0.01846 3.14104 -0.00625 1.05889 -2.08840 -1.05996 2.07594 -1.06208 1.07507 -3.13583 1.04566 -3.10038 -1.02810 3.11128 -1.03476 1.03753 1.05626 3.13431 -1.05318 -1.07169 1.00636 3.10206 -3.10737 -1.02932 1.06638 1.05539 -3.13188 -1.05409 -3.09921 -1.00329 1.07450 -1.06277 1.03314 3.11093 -1.07466 2.06340 1.08620 -2.05893 -3.13661 0.00144 1.02626 -1.06668 3.13898 -1.13038 3.05987 0.98234 -3.13605 1.05420 -1.02332 -1.03814 3.13326 1.05511 1.11862 -0.99316 -3.07131 3.12499 1.01321 -1.06494 1.06064 -1.06846 3.13761 -1.04878 3.10530 1.02818 -3.11412 1.03996 -1.03715 0.00163 -3.14122 -3.13449 0.00585 3.13071 -0.01751 -0.01628 3.11869 -0.00177 3.14115 -3.13994 0.00298 -3.14004 -0.00083 -0.00180 3.13741 3.10545 0.01794 -0.02959 -3.11711 -3.09644 -0.00839 0.04748 3.13553 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 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 0.00008 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00001 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-0.00012 -0.00012 -0.00013 -0.00010 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00011 -0.00007 -0.00007 -0.00008 -0.00017 -0.00020 -0.00010 -0.00013 -0.00013 -0.00016 0.00044 0.00037 0.00036 0.00034 0.00027 0.00025 0.00038 0.00030 0.00029 -0.00061 -0.00050 -0.00049 -0.00050 -0.00039 -0.00038 -0.00055 -0.00043 -0.00042 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00012 -0.00016 -0.00010 -0.00014 0.00011 0.00020 0.00009 0.00019 0.00002 0.00006 0.00005 0.00009 0.00005 0.00016 0.00001 0.00013 0.00011 0.00001 0.00002 -0.00009 -0.00016 -0.00006 -0.00027 -0.00017 0.00010 0.00010 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00009 0.00001 -0.00009 -0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00004 -0.00005 -0.00001 -0.00010 0.00002 -0.00002 -0.00001 0.00001 -0.00006 0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00015 0.00014 0.00001 0.00322 0.00325 0.00068 0.00079 0.00022 0.00018 0.00022 0.00018 0.00021 0.00018 -0.00005 -0.00006 -0.00005 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00005 -0.00016 -0.00017 -0.00017 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 -0.00016 -0.00008 -0.00008 -0.00009 -0.00012 -0.00012 -0.00013 -0.00007 -0.00007 -0.00008 -0.00017 -0.00014 -0.00011 -0.00008 -0.00014 -0.00011 0.00056 0.00048 0.00046 0.00049 0.00041 0.00039 0.00049 0.00041 0.00039 -0.00048 -0.00039 -0.00037 -0.00036 -0.00027 -0.00025 -0.00039 -0.00030 -0.00028 -0.00006 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00011 -0.00021 -0.00007 -0.00017 0.00009 0.00016 0.00006 0.00012 0.00008 0.00018 0.00005 0.00016 -0.00005 0.00010 -0.00003 0.00012 0.00010 0.00006 0.00004 0.00000 -0.00011 -0.00008 -0.00026 -0.00023 3.50918 2.62560 2.67305 1.86435 2.93215 2.93498 2.94796 2.94767 2.94171 2.95799 2.95725 2.93594 2.70363 2.67490 2.70618 2.67855 2.09000 2.08964 2.08867 2.09024 2.09129 2.08002 2.08005 2.09130 2.08999 2.09006 2.08771 2.08965 2.09077 2.08960 2.08751 2.08789 2.08759 2.08880 2.66224 2.06297 2.65795 2.06245 1.69199 1.92801 1.95149 1.91925 1.92161 1.87565 1.87442 1.92042 1.93315 1.93285 1.95080 1.94018 1.85256 1.85146 2.13459 2.11006 2.03853 2.13637 2.10401 2.04280 2.01984 2.11436 2.14899 1.95660 1.95572 1.89915 1.89593 1.87693 1.87619 1.93068 1.91364 1.94169 1.88579 1.89634 1.89443 1.94248 1.91344 1.93059 1.89432 1.89601 1.88572 2.00044 1.91841 1.91810 1.85922 1.87450 1.88927 2.00283 1.91805 1.91819 1.87254 1.85836 1.88988 1.95215 1.95226 1.90546 1.89420 1.87842 1.87848 2.12042 2.09197 2.07078 2.11489 2.09999 2.06831 2.09917 2.08215 2.10062 1.39088 -1.80418 3.12259 -0.01767 3.14126 -0.00606 1.05911 -2.08822 -1.05974 2.07612 -1.06213 1.07500 -3.13589 1.04558 -3.10047 -1.02818 3.11123 -1.03482 1.03748 1.05610 3.13415 -1.05335 -1.07182 1.00623 3.10192 -3.10753 -1.02947 1.06621 1.05530 -3.13197 -1.05418 -3.09932 -1.00341 1.07437 -1.06285 1.03307 3.11085 -1.07483 2.06325 1.08609 -2.05901 -3.13675 0.00133 1.02682 -1.06620 3.13944 -1.12989 3.06028 0.98273 -3.13555 1.05462 -1.02293 -1.03863 3.13287 1.05474 1.11825 -0.99343 -3.07156 3.12460 1.01291 -1.06522 1.06059 -1.06851 3.13756 -1.04888 3.10520 1.02809 -3.11420 1.03988 -1.03723 0.00152 -3.14143 -3.13456 0.00567 3.13080 -0.01735 -0.01622 3.11881 -0.00169 3.14133 -3.13989 0.00314 -3.14010 -0.00073 -0.00183 3.13754 3.10555 0.01800 -0.02955 -3.11710 -3.09655 -0.00847 0.04723 3.13530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.007218 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.573007e-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 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 38 7 37 5 8 9 10 6 11 12 13 7 14 7 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 16 36 1.8569 1.3894 1.4145 0.9866 1.5516 1.5531 1.56 1.5599 1.5567 1.5653 1.5649 1.5536 1.4307 1.4155 1.432 1.4174 1.106 1.1058 1.1053 1.1061 1.1067 1.1007 1.1007 1.1067 1.106 1.106 1.1048 1.1058 1.1064 1.1058 1.1047 1.1049 1.1047 1.1054 1.4088 1.0917 1.4065 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 5 5 5 8 8 9 6 6 6 11 11 12 3 3 7 4 4 7 2 2 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 16 6 6 16 1 1 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 38 37 8 9 10 9 10 10 11 12 13 12 13 13 7 14 14 7 15 15 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 16 36 36 14 15 15 96.9449 110.4664 111.8143 109.966 110.0994 107.4651 107.3962 110.0316 110.7561 110.7438 111.7776 111.1646 106.1456 106.0798 122.304 120.8951 116.8001 122.4031 120.5522 117.0445 115.7292 121.1435 123.1273 112.1045 112.0552 108.8137 108.6292 107.5404 107.4967 110.6206 109.6433 111.2511 108.0478 108.6514 108.5435 111.2952 109.6318 110.6146 108.537 108.6331 108.0444 114.6114 109.9148 109.9022 106.5263 107.4067 108.2458 114.7546 109.897 109.9036 107.2916 106.4713 108.2831 111.8498 111.857 109.1748 108.5296 107.6255 107.6289 121.4906 119.8586 118.6498 121.1738 120.3183 118.5077 120.2818 119.2903 120.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 37 37 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 14 14 3 3 7 7 4 4 15 15 4 4 7 7 5 5 35 35 6 6 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 16 16 7 7 5 5 5 5 5 5 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 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 14 15 5 6 7 14 7 14 7 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 7 15 7 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 6 2 6 16 35 16 35 2 5 2 5 16 36 16 36 1 15 1 15 1 14 1 79.5071 -103.5583 178.872 -1.0575 179.9684 -0.3579 60.6699 -119.6565 -60.731 118.9427 -60.8527 61.5968 -179.6701 59.9117 -177.6388 -58.9058 178.2633 -59.2872 59.4458 60.5193 179.5829 -60.3426 -61.4034 57.6603 177.7348 -178.0394 -58.9757 61.0988 60.4693 -179.4436 -60.395 -177.5715 -57.4844 61.5642 -60.8924 59.1947 178.2433 -61.5735 118.2238 62.2346 -117.9681 -179.7147 0.0826 58.8001 -61.1162 179.8502 -64.7662 175.3175 56.2839 -179.6822 60.4015 -58.6321 -59.4812 179.5226 60.4533 64.0921 -56.904 -175.9733 179.049 58.0528 -61.0165 60.7703 -61.2184 179.7716 -60.0907 177.9206 58.9106 -178.4257 59.5855 -59.4245 0.0934 -179.9786 -179.5928 0.3351 179.3765 -1.0032 -0.9325 178.6878 -0.1012 179.9747 -179.9052 0.1707 -179.9112 -0.0474 -0.1033 179.7604 177.9294 1.0277 -1.6954 -178.5971 -177.4132 -0.4809 2.7207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.2141999999999 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3.727515 5.783259 2.201408 4.657981 2.813975 3.516057 7.014933 6.504170 5.582810 3.537671 1.104672 2.725378 5.109029 3.578924 4.672114 7.485055 6.945359 7.830104 6.964060 7.404934 5.997483 4.949152 6.613297 5.419608 3.951911 4.373679 3.793118 1.771297 1.791489 0.000000 5.008071 4.973832 6.701050 2.216344 5.236365 2.856072 4.225242 7.726791 7.025981 7.351694 2.745025 3.485276 1.104867 5.155220 2.808029 4.121163 7.656108 7.873220 8.716153 6.893411 8.122406 6.614914 6.973982 8.405901 7.449738 3.787153 2.507427 3.059323 4.411349 3.726117 3.759153 0.000000 4.988525 4.978464 6.708241 2.216309 5.242771 2.859657 4.230686 7.734430 7.352020 7.040334 3.486242 2.739205 1.104701 5.158641 2.813369 4.127874 7.870371 7.672717 8.725334 7.448206 8.406907 6.970005 6.632485 8.136921 6.909503 4.410359 3.758641 3.729184 3.785656 3.043443 2.506551 1.793561 0.000000 6.426306 5.133148 7.387198 2.182576 6.033625 3.524088 4.775534 8.604197 7.704131 7.712143 2.694662 2.697578 1.105351 6.240392 3.961526 5.366542 8.726700 8.735492 9.519395 7.783276 8.745012 7.104501 7.116298 8.753320 7.793381 3.732867 3.040274 2.435409 3.733087 2.432797 3.053067 1.783848 1.783754 0.000000 2.940536 4.579787 2.782499 5.499890 2.175786 3.943430 3.424283 2.433075 3.901511 3.882837 6.242856 6.230608 6.228419 1.091681 3.420729 2.156670 2.221251 2.209332 3.514583 3.774629 4.629016 4.585081 4.570812 4.611540 3.741257 6.183545 6.135889 7.316680 6.180307 7.306141 6.106108 6.150070 6.147767 7.300369 0.000000 2.912415 4.649798 5.501491 2.788277 3.950045 2.182226 3.432118 6.231118 6.215910 6.222586 3.894792 3.891648 2.434719 3.419932 1.091407 2.152881 6.152259 6.163986 7.301176 6.097702 7.293614 6.122820 6.133107 7.299181 6.106642 4.611277 3.741509 4.626881 4.615397 4.619468 3.735398 2.207110 2.212936 3.514496 4.301814 0.000000 6.506457 0.986574 3.858389 2.477529 3.250349 2.518306 1.987510 5.385668 3.885703 3.875944 2.475033 2.467578 4.027430 4.407193 3.919094 4.674142 5.819362 5.814428 5.979348 4.404565 4.727105 3.066543 3.055360 4.721422 4.386695 1.831790 3.268252 3.182571 1.821902 3.184146 3.251493 4.580665 4.576919 4.461654 5.374858 4.662608 0.000000 1.389350 6.417963 5.621569 5.872798 4.491264 4.641562 5.044925 5.477484 6.330688 6.828788 6.571327 7.049523 5.845600 3.202021 3.400123 2.449976 4.883402 5.344022 6.521309 5.812860 7.230175 6.784473 7.269106 7.667759 6.708910 6.958889 6.064264 7.517209 7.467629 7.930720 6.910269 5.292135 5.711740 6.906891 3.176928 3.512904 6.889440 0.000000 0.4963569 0.3935072 0.2444952 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 51122 LenC2= 9623 LenP2D= 31066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1018.56413150797 -1018.69122254293 -0.127091034964 -1018.99204682969 -0.300824286754 -1018.98962644537 0.002420384316 -1018.99789626665 -0.008269821277 -1018.99890367338 -0.001007406728 -1018.99892199430 -0.000018320921 -1018.99892478569 -0.000002791397 -1018.99865811393 0.000266671761 -1018.99865874988 -0.000000635944 -1018.99865854739 0.000000202492 -1018.99865898064 -0.000000433253 -1018.99865898524 -0.000000004606 -1018.99865898603 -0.000000000783 -1018.99865898605 -0.000000000019 -1018.99865898601 0.000000000032 -1018.99865898605 -0.000000000037 -1018.99865899 17 1.015797325179e+03 -4.968924929753e+03 1.644583166710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882449. IVT= 156426 IEndB= 156426 NGot= 4160749568 MDV= 3905698812 LenX= 3905698812 LenY= 3905653427 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84390481e-02 4.35528568e-01 3.83442160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 0.023929199 -0.023552747 0.006349808 -0.017381531 0.032995511 0.000896447 -0.007683074 0.004799469 -0.002601858 0.040145845 0.020279619 -0.002500001 -0.058994353 0.025632209 0.001346350 0.014303319 0.001254776 -0.003593421 0.018764991 -0.034388616 0.000066952 -0.011701072 0.008060422 -0.002516427 -0.005002619 -0.000227231 -0.009492238 0.004278886 -0.002867499 0.008600534 0.005514472 0.000002373 -0.005597224 -0.003441975 -0.008089785 -0.000449203 0.001286734 0.000635956 0.002147279 0.014857636 -0.024038718 -0.000565819 -0.000806259 -0.013902416 0.004723971 -0.001584296 0.002251589 -0.002410093 0.002236451 -0.004648667 -0.003297249 0.002381907 -0.004426617 0.003547824 -0.003763173 0.005485950 0.000054402 0.000890797 -0.003731499 -0.005525747 -0.007634117 0.000814727 0.000623681 0.006915582 0.001091017 0.003683547 0.005117960 0.003523675 -0.002873834 -0.006412499 0.000468802 -0.001952579 -0.000670590 -0.003855890 0.006780094 -0.004517424 0.002500884 -0.000052625 -0.005063640 0.002147215 -0.002352792 0.008441129 -0.004194427 -0.000445048 -0.004874887 0.005025558 0.004509736 0.004757131 0.003594166 -0.001804068 0.000315862 -0.005510916 0.003578770 -0.002748358 -0.002167800 -0.004408816 -0.000837360 -0.006733386 0.002631669 0.002818342 0.005697296 0.000598862 -0.008518664 0.003880434 0.000526185 0.006579377 0.000457913 -0.002105901 0.006679262 0.013916384 0.009180074 -0.018578990 -0.002179733 -0.005301242 0.058994353 0.011031639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.03481672496 -1019.03485360506 -0.000036880095 -1019.03485387722 -0.000000272164 -1019.03471165404 0.000142223186 -1019.03471190554 -0.000000251499 -1019.03471182196 0.000000083578 -1019.03471274337 -0.000000921415 -1019.03471276857 -0.000000025201 -1019.03471276942 -0.000000000845 -1019.03471276957 -0.000000000149 -1019.03471276961 -0.000000000045 -1019.03471276959 0.000000000023 -1019.03471277 12 1.014600557346e+03 -4.914774949644e+03 1.618167422858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882449. IVT= 156426 IEndB= 156426 NGot= 4160749568 MDV= 3905698812 LenX= 3905698812 LenY= 3905653427 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.16777 0.40950 0.10924 -0.06423 0.00385 0.03975 -0.10061 -0.02639 -0.06079 -0.00919 0.29844 0.02239 0.10007 -0.02556 0.00607 0.10406 -0.14060 -0.00413 -0.19725 0.05062 0.03878 -0.00733 -0.01848 -0.07402 0.05465 0.12914 0.06135 0.03113 -0.02746 0.04325 0.24522 0.00926 0.21536 -0.19508 -0.00548 0.00783 -0.00508 0.00531 0.00169 -0.00007 -0.00471 -0.00055 0.00270 0.00420 -0.00237 -0.00282 0.00190 0.02111 0.00616 -0.03978 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74102 1.22739 0.97721 1.00882 1.06888 0.89767 1.81156 1.79167 1.79317 0.20946 0.21246 0.21154 0.86186 0.60772 0.63684 0.99156 0.44318 0.53242 1.13228 0.85944 0.94289 0.91261 1.13616 1.02315 1.30287 0.31084 0.28200 0.52834 1.17440 0.81394 0.72397 0.52925 0.83701 0.85885 0.86080 0.03256 0.00363 0.00559 1.17440 0.81395 0.71861 0.54908 0.85019 0.85708 0.84753 0.05824 0.04479 0.00238 1.17439 0.81381 0.75037 0.44704 0.89254 0.91143 0.77680 -0.17668 -0.17184 0.23146 1.17436 0.81386 0.74331 0.43130 0.88146 0.90756 0.80108 -0.19008 -0.20073 0.23982 1.17444 0.81365 0.76100 0.45471 0.96323 0.74062 0.82147 0.10628 0.05586 0.19910 1.17427 0.81421 0.72419 0.71759 0.88164 0.90258 0.91607 0.19880 0.19444 0.22711 1.17427 0.81426 0.72391 0.71155 0.92882 0.89552 0.87650 0.22931 0.20314 0.17239 1.17427 0.81426 0.72388 0.71150 0.92926 0.90968 0.86207 0.22762 0.22301 0.15273 1.17427 0.81426 0.72352 0.71001 0.91683 0.89321 0.88734 0.20589 0.19733 0.17297 1.17427 0.81426 0.72358 0.71041 0.91483 0.90774 0.87477 0.20416 0.22237 0.14905 1.17426 0.81420 0.72360 0.72528 0.87873 0.90079 0.92251 0.19470 0.18425 0.23137 1.17437 0.81387 0.74929 0.57739 0.93965 0.91745 0.76244 0.14949 0.01410 0.23514 1.17437 0.81387 0.74956 0.57882 0.93953 0.91398 0.76654 0.14836 0.02941 0.24025 1.17439 0.81392 0.72850 0.70262 0.93833 0.80927 0.82520 0.11290 0.01268 0.28003 0.51202 0.27281 0.51193 0.26955 0.51144 0.26917 0.51124 0.27927 0.51147 0.28620 0.50935 0.22820 0.50938 0.22919 0.51149 0.28663 0.51111 0.27732 0.51571 0.28025 0.50935 0.25566 0.51040 0.27256 0.51592 0.28087 0.51039 0.27231 0.50921 0.25349 0.51146 0.26522 0.51137 0.26289 0.51136 0.26924 0.51698 0.20024 0.51723 0.20317 0.48319 0.17949 0.49120 0.40487 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 S 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 -0.024417 -0.430573 0.160000 0.083759 0.350675 0.398068 -0.090345 -0.750897 -0.729667 -0.728286 -0.695627 -0.695442 -0.749691 -0.333195 -0.354704 -0.397845 0.215165 0.218516 0.219395 0.209491 0.202324 0.262445 0.261432 0.201877 0.211566 0.204045 0.234988 0.217044 0.203210 0.217305 0.237300 0.223322 0.225738 0.219400 0.282777 0.279606 0.337320 0.103922 0.00000 7.76483722e-01 8.23326200e-01 -3.51647736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9736 2.0927 -0.8938 3.0122 -97.4569 -113.1615 -106.6601 4.9542 0.9661 4.7379 8.3026 -7.4020 -0.9006 4.9542 0.9661 4.7379 25.9624 108.8797 1.1198 10.1339 33.0022 2.7956 7.0366 13.6058 -17.5492 -3.0870 -3387.0227 -2624.4649 -512.8806 4.8349 41.0467 41.3796 -15.6453 47.2963 -99.1942 -988.6694 -672.9854 -473.4951 -33.2325 31.6160 7.7069 0 -1019.0347128 3.665E-9 6.999E-6 6.1727995,-5.5032074,-0.6695921,3.6833201,0.7182856,3.522513 C01 [X(C14H22O1S1)] 0.7764837 0.8233262 -0.3516477 @ -0.000000505 -0.000007622 0.000011863 -0.000014536 -0.000009707 0.000010860 -0.000003918 0.000008177 0.000009427 -0.000001067 0.000007194 -0.000020179 -0.000009902 0.000002374 -0.000015829 0.000004165 -0.000012498 0.000019904 -0.000005398 0.000010782 -0.000001816 -0.000001051 -0.000003320 -0.000000225 0.000002506 0.000005174 -0.000001635 0.000005339 -0.000004103 -0.000003456 0.000009840 -0.000009635 0.000004270 -0.000007940 -0.000008714 0.000025068 0.000001616 -0.000002038 -0.000005497 0.000004858 -0.000001546 0.000002296 -0.000009314 -0.000003205 -0.000011673 0.000014745 0.000013996 -0.000002266 -0.000000862 0.000002222 -0.000002762 0.000000392 -0.000000564 -0.000003888 0.000002498 0.000001542 -0.000002881 0.000001035 0.000003454 0.000001873 0.000003406 0.000002596 0.000001238 -0.000000085 0.000003900 0.000003100 0.000001533 -0.000000980 0.000002903 0.000000842 -0.000000100 0.000001600 -0.000001231 -0.000001438 -0.000001666 0.000008626 0.000009705 -0.000003161 -0.000000920 0.000003993 0.000001466 -0.000001875 -0.000000138 0.000006792 0.000011679 0.000001155 0.000000180 -0.000001687 -0.000000504 0.000005975 0.000002547 -0.000002333 -0.000004180 -0.000002296 0.000000381 0.000000431 -0.000000178 -0.000003413 0.000001999 -0.000002774 -0.000003002 0.000001283 -0.000000072 0.000001674 -0.000005275 -0.000004717 -0.000001635 -0.000000902 -0.000000599 -0.000000669 0.000002179 -0.000004700 -0.000001154 -0.000027416 216.2141999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:38SOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s1s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000070370 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2141999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:38SOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s1s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1930.inp" -scrdir="/scratch/" chk=000070370-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 000070370 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 32 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 31.9720718 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 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 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 (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| 0.000836 0.000131 0.076658 0.021798 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.487658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.9722212724 212 484 212 65 65 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 38 38 38 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 0 216.2141999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:38SOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s1s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067048 0.000000 5.413075 2.874214 0.000000 5.397377 2.999589 5.230368 0.000000 4.172691 2.409340 1.551624 3.950093 0.000000 4.160833 2.479309 3.944701 1.556678 2.517329 0.000000 4.653628 1.414546 2.612867 2.619759 1.430688 1.432039 0.000000 5.370219 4.407986 1.553122 6.512083 2.571134 5.083876 3.924291 0.000000 6.393843 2.984785 1.559993 5.565766 2.548363 4.496619 3.160889 2.509998 0.000000 6.370713 2.986340 1.559851 5.569887 2.550323 4.500184 3.164061 2.508775 2.556120 0.000000 6.387912 3.143695 5.596363 1.565300 4.528526 2.569139 3.194818 6.959283 5.488470 6.062319 0.000000 6.355930 3.153301 5.603175 1.564888 4.532372 2.568608 3.199961 6.964582 6.068463 5.500369 2.582215 0.000000 5.343859 4.528467 6.510803 1.553622 5.087849 2.575175 3.929983 7.644958 6.928424 6.935198 2.493275 2.491869 0.000000 2.840981 3.693035 2.581982 4.408874 1.415494 2.852248 2.424185 2.864613 3.645543 3.642054 5.180263 5.176512 5.182022 0.000000 2.825275 3.741879 4.410704 2.583706 2.859114 1.417424 2.430156 5.185621 5.158314 5.163448 3.652673 3.650240 2.862218 2.442523 0.000000 1.856928 4.211114 3.886651 3.885451 2.464069 2.459972 2.797554 4.269526 4.818518 4.823744 4.831143 4.830148 4.265068 1.408795 1.406547 0.000000 5.037318 4.871901 2.219938 6.710044 2.858096 5.239485 4.227032 1.105979 2.770711 3.499596 7.063149 7.387033 7.733165 2.817752 5.162233 4.129500 0.000000 5.026927 4.872055 2.219175 6.715533 2.863143 5.245763 4.231125 1.105788 3.499861 2.763244 7.387399 7.069427 7.741891 2.822952 5.172421 4.142243 1.796469 0.000000 6.455084 4.994021 2.177391 7.383344 3.516358 6.025464 4.764660 1.105278 2.711940 2.715130 7.730196 7.738929 8.600113 3.962966 6.241682 5.370205 1.783717 1.783065 0.000000 6.106117 3.574712 2.207361 5.737800 2.803532 4.620274 3.476830 2.762950 1.106110 3.524399 5.549903 6.496049 6.971315 3.591603 5.095452 4.670582 2.562844 3.798650 3.082405 0.000000 7.308119 3.848341 2.195220 6.596384 3.509087 5.560955 4.186445 2.716668 1.106667 2.782488 6.481260 6.980705 7.995049 4.549136 6.225353 5.808635 3.071200 3.738367 2.448079 1.790716 0.000000 6.792893 2.292983 2.211299 4.997704 2.809381 4.189078 2.887776 3.487915 1.100697 2.821911 4.740475 5.421753 6.442921 4.090718 5.109377 5.072629 3.801685 4.378566 3.721699 1.792692 1.791932 0.000000 6.773414 2.296708 2.211746 5.005210 2.813541 4.196037 2.894034 3.487275 2.820869 1.100716 5.416843 4.757181 6.453452 4.090064 5.117929 5.080768 4.379364 3.796291 3.723319 3.844568 3.151583 2.640211 0.000000 7.286460 3.851671 2.194946 6.601158 3.510385 5.564531 4.189759 2.713508 2.784072 1.106666 6.974694 6.495622 8.001860 4.545288 6.229501 5.812119 3.738876 3.058613 2.449455 3.792754 2.551501 3.156316 1.791875 0.000000 6.063229 3.574097 2.207061 5.741264 2.804830 4.623159 3.478950 2.762694 3.524311 1.105980 6.490049 5.558265 6.979491 3.584278 5.101723 4.677964 3.796138 2.555916 3.089716 4.380759 3.792468 3.844208 1.792396 1.790572 0.000000 6.821552 2.501278 5.067229 2.261719 4.262101 2.873576 2.971442 6.507709 4.755923 5.469284 1.105998 2.932984 3.504388 5.167733 4.134342 5.119694 6.673878 7.047980 7.161955 4.906920 5.670457 3.887104 4.760199 6.281752 6.045125 0.000000 6.091374 3.722791 5.782798 2.201990 4.661299 2.820210 3.516953 7.016707 5.574926 6.504024 1.104772 3.537397 2.721931 5.123797 3.586981 4.679700 6.946026 7.494846 7.826569 5.414783 6.602881 4.935074 5.997803 7.404010 6.965162 1.771691 0.000000 7.299972 4.007104 6.621787 2.202594 5.587937 3.527618 4.214337 8.021366 6.477985 6.965761 1.105802 2.794631 2.706943 6.243816 4.556946 5.820117 8.157145 8.436445 8.766219 6.576131 7.426818 5.652637 6.225029 7.857048 7.378064 1.782629 1.791175 0.000000 6.798180 2.519572 5.084071 2.263398 4.275994 2.880484 2.985813 6.523332 5.486315 4.775367 2.929841 1.106397 3.504513 5.173716 4.140259 5.128337 7.060252 6.687833 7.181106 6.062796 6.297822 4.775840 3.910109 5.692584 4.921239 2.853972 3.952600 3.228842 0.000000 7.268267 4.020594 6.631221 2.202139 5.593102 3.527104 4.220932 8.028661 6.976053 6.492784 2.799324 1.105770 2.700218 6.240587 4.552231 5.817077 8.438277 8.164337 8.777452 7.387952 7.867506 6.235121 5.672667 7.445143 6.586205 3.242866 3.793238 2.556091 1.781609 0.000000 6.030341 3.727515 5.783259 2.201408 4.657980 2.813975 3.516056 7.014932 6.504170 5.582809 3.537671 1.104671 2.725378 5.109029 3.578924 4.672114 7.485055 6.945359 7.830104 6.964060 7.404933 5.997483 4.949151 6.613296 5.419608 3.951910 4.373678 3.793117 1.771296 1.791489 0.000000 5.008071 4.973832 6.701051 2.216343 5.236365 2.856072 4.225242 7.726791 7.025982 7.351694 2.745025 3.485276 1.104867 5.155221 2.808030 4.121163 7.656108 7.873221 8.716152 6.893411 8.122406 6.614914 6.973982 8.405901 7.449738 3.787153 2.507427 3.059322 4.411349 3.726117 3.759153 0.000000 4.988525 4.978464 6.708242 2.216309 5.242771 2.859657 4.230686 7.734430 7.352021 7.040334 3.486243 2.739205 1.104702 5.158642 2.813370 4.127874 7.870371 7.672718 8.725334 7.448207 8.406907 6.970006 6.632485 8.136921 6.909503 4.410360 3.758642 3.729185 3.785657 3.043443 2.506551 1.793562 0.000000 6.426306 5.133148 7.387198 2.182576 6.033625 3.524088 4.775534 8.604197 7.704132 7.712143 2.694662 2.697578 1.105352 6.240393 3.961526 5.366542 8.726700 8.735493 9.519395 7.783277 8.745012 7.104501 7.116298 8.753320 7.793381 3.732867 3.040274 2.435409 3.733087 2.432796 3.053067 1.783849 1.783754 0.000000 2.940536 4.579788 2.782499 5.499890 2.175786 3.943429 3.424283 2.433075 3.901511 3.882837 6.242855 6.230608 6.228419 1.091680 3.420728 2.156670 2.221251 2.209332 3.514583 3.774629 4.629016 4.585081 4.570812 4.611540 3.741257 6.183544 6.135888 7.316679 6.180307 7.306140 6.106108 6.150069 6.147767 7.300369 0.000000 2.912415 4.649799 5.501492 2.788277 3.950045 2.182227 3.432118 6.231119 6.215911 6.222586 3.894792 3.891648 2.434719 3.419932 1.091408 2.152881 6.152260 6.163987 7.301176 6.097702 7.293614 6.122821 6.133107 7.299181 6.106642 4.611278 3.741509 4.626881 4.615398 4.619468 3.735398 2.207110 2.212936 3.514496 4.301814 0.000000 6.506457 0.986574 3.858390 2.477529 3.250350 2.518306 1.987511 5.385668 3.885704 3.875944 2.475033 2.467578 4.027430 4.407193 3.919094 4.674143 5.819363 5.814428 5.979348 4.404566 4.727105 3.066543 3.055360 4.721422 4.386696 1.831790 3.268252 3.182571 1.821902 3.184145 3.251492 4.580664 4.576919 4.461654 5.374858 4.662608 0.000000 1.389351 6.417963 5.621569 5.872799 4.491265 4.641562 5.044925 5.477484 6.330688 6.828788 6.571327 7.049523 5.845600 3.202021 3.400124 2.449977 4.883402 5.344022 6.521309 5.812860 7.230175 6.784474 7.269107 7.667759 6.708910 6.958890 6.064264 7.517210 7.467630 7.930720 6.910270 5.292135 5.711741 6.906891 3.176928 3.512905 6.889441 0.000000 C14H22OS 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 0 216.2141999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:38SOCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s1s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4963569 0.3935072 0.2444952 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= 10440 NPrTT= 51122 LenC2= 9623 LenP2D= 31066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1018.64812902219 -1018.76557698923 -0.117447967038 -1019.02774072986 -0.262163740630 -1019.02522580679 0.002514923066 -1019.03433425897 -0.009108452175 -1019.03514743943 -0.000813180464 -1019.03516949048 -0.000022051050 -1019.03517445391 -0.000004963434 -1019.03468465929 0.000489794624 -1019.03468536571 -0.000000706416 -1019.03468518043 0.000000185279 -1019.03468571331 -0.000000532886 -1019.03468572885 -0.000000015541 -1019.03468572995 -0.000000001091 -1019.03468573017 -0.000000000220 -1019.03468573018 -0.000000000020 -1019.03468573019 -0.000000000003 -1019.03468573 17 1.014600599451e+03 -4.914775286469e+03 1.618167780016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 3.28D+02 7.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 7.73D+01 1.74D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 2.45D-01 1.12D-01. 114 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.08D-04 9.32D-04. 54 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 7.43D-09 7.66D-06. 6 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 6.36D-13 9.96D-08. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 6.31D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.691 -1.349 199.020 -1.641 2.804 123.553 316.569 -0.202 366.644 -4.404 4.519 203.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2849.800S Fri Jun 9 06:34:45 2017 -88.07685 -18.79034 -9.96571 -9.93838 -9.92799 -9.91783 -9.91483 -9.91165 -9.90402 -9.90118 -9.89915 -9.89896 -9.89276 -9.87675 -9.86826 -9.86780 -7.67886 -5.70220 -5.69745 -5.68717 -0.97054 -0.78689 -0.75540 -0.73188 -0.69551 -0.66441 -0.63499 -0.63259 -0.62691 -0.60637 -0.60206 -0.56526 -0.54400 -0.51449 -0.47835 -0.47245 -0.43641 -0.42478 -0.40597 -0.40522 -0.39544 -0.39022 -0.38114 -0.37338 -0.36833 -0.35990 -0.34695 -0.34460 -0.33418 -0.33167 -0.32509 -0.32238 -0.31803 -0.31675 -0.30812 -0.30204 -0.29837 -0.29121 -0.28272 -0.27787 -0.26915 -0.26290 -0.21831 -0.20547 -0.19098 -0.03608 -0.03322 0.01814 0.02716 0.03143 0.08513 0.08805 0.09357 0.09984 0.10702 0.11425 0.11759 0.12051 0.12948 0.13700 0.14007 0.14579 0.15084 0.15179 0.15838 0.16264 0.16631 0.17103 0.17262 0.17819 0.18309 0.19558 0.19666 0.20740 0.21477 0.21962 0.22336 0.22450 0.23409 0.24311 0.25017 0.25332 0.25548 0.27609 0.27857 0.28054 0.29371 0.30426 0.30440 0.30839 0.31242 0.32909 0.33905 0.33999 0.34648 0.36219 0.36687 0.37240 0.38766 0.39101 0.39170 0.40028 0.40706 0.41122 0.41315 0.42485 0.42923 0.43501 0.45555 0.45688 0.45957 0.46976 0.47935 0.49068 0.50806 0.52167 0.52610 0.55782 0.56357 0.56856 0.58014 0.60562 0.61078 0.63033 0.63385 0.63583 0.65758 0.67954 0.70925 0.73480 0.76827 0.77922 0.81144 0.82393 0.84275 0.89949 0.91443 0.92190 0.95019 0.97113 0.97405 0.99198 0.99853 1.01859 1.03687 1.05344 1.06847 1.07578 1.09110 1.09823 1.11333 1.12062 1.14227 1.14370 1.15796 1.16772 1.16812 1.17875 1.18485 1.20165 1.20862 1.22898 1.23586 1.26416 1.27959 1.29079 1.31238 1.36679 1.38830 1.49124 1.50388 1.77017 5.14510 5.16250 5.16987 7.41998 22.33594 22.54528 22.57851 22.60091 22.61630 22.63577 22.64920 22.64951 22.65823 22.69759 22.71256 22.73020 22.74361 22.82773 41.54804 191.66137 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 S 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 -0.024436 -0.430649 0.159854 0.083512 0.350784 0.398237 -0.090281 -0.750875 -0.729629 -0.728314 -0.695544 -0.695328 -0.749719 -0.333250 -0.354738 -0.397817 0.215203 0.218523 0.219398 0.209496 0.202326 0.262429 0.261440 0.201884 0.211578 0.204036 0.234967 0.217044 0.203183 0.217282 0.237281 0.223356 0.225771 0.219443 0.282769 0.279612 0.337250 0.103924 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 S O C C C C C C C C C C C C C C 0.079488 -0.093399 0.159854 0.083512 0.350784 0.398237 -0.090281 -0.097751 -0.055379 -0.053412 -0.039498 -0.037582 -0.081150 -0.050481 -0.075126 -0.397817 0.00000 7.80487638e-01 -7.88238552e-01 4.17285606e-01 1.96691234e+02 -1.34874444e+00 1.99020377e+02 -1.64125331e+00 2.80351691e+00 1.23552765e+02 -12.9701 -10.2362 -6.5317 -0.0011 0.0019 0.0023 44.4353 68.0776 74.7543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3543 68.0277 74.7389 94.9977 128.2430 142.0793 150.0886 154.9798 161.5583 180.6875 214.8957 247.1922 263.7014 264.8391 265.6451 299.1748 308.8448 330.1589 333.1376 335.6778 341.1790 357.4658 374.5952 384.1303 393.0556 399.9061 430.7545 444.6722 513.8229 526.4597 566.1167 597.6918 620.9171 686.9930 743.1871 778.9081 793.7140 839.8848 863.5756 881.8643 904.4089 913.3574 915.8098 925.2904 927.7306 928.7139 946.6867 948.5057 1019.4402 1023.8290 1025.3226 1032.0561 1104.0100 1131.8160 1140.4851 1193.2115 1198.1939 1203.9011 1207.4059 1222.0638 1248.6736 1270.1943 1283.8171 1364.6788 1367.9744 1373.7970 1382.5315 1386.2971 1396.5155 1407.5494 1411.5240 1422.3843 1455.4559 1456.2474 1465.9270 1471.5959 1474.5758 1477.5036 1478.9232 1485.9474 1490.2966 1492.4439 1502.1247 1507.8449 1577.3440 1591.6947 2397.6806 2970.9269 2973.0720 2974.2966 2975.4851 2979.8876 2982.4965 3054.7727 3059.7022 3061.1019 3064.7289 3071.3675 3075.1126 3075.7524 3077.6075 3083.8274 3085.2139 3111.3209 3114.2824 3180.1200 3183.0117 3597.0466 3.2789 2.5159 3.6408 1.1242 1.1497 2.1909 2.8929 4.0958 4.4028 1.4055 1.0706 1.4529 2.5880 2.3442 1.7757 2.2322 2.5255 1.3089 3.7961 1.3626 1.1300 8.0338 2.2385 2.9943 2.9197 2.1463 2.7787 3.5819 2.9779 2.6259 3.3511 4.0509 4.5529 7.6725 4.8834 5.3673 3.7522 1.4215 2.4603 2.4477 1.4347 1.6012 1.5241 1.6586 1.6968 1.6898 1.2013 1.2026 1.4184 1.3769 1.3887 1.3802 2.8487 2.4954 1.5890 2.3277 2.9075 2.9445 3.6729 2.3504 2.2099 2.2037 2.0955 5.3262 1.1823 1.2276 1.2105 1.1629 1.3959 2.1923 1.3975 2.3343 1.0511 1.0484 1.0592 1.0525 1.0633 1.0483 1.0542 1.1188 1.0517 1.0507 1.0623 1.0601 5.9426 7.1825 1.0388 1.0364 1.0353 1.0362 1.0367 1.0374 1.0358 1.0980 1.0979 1.0999 1.0991 1.0999 1.0984 1.0994 1.1005 1.0993 1.0998 1.0979 1.0972 1.0905 1.0911 1.0651 0.0038 0.0069 0.0120 0.0060 0.0111 0.0261 0.0384 0.0580 0.0677 0.0270 0.0291 0.0523 0.1060 0.0969 0.0738 0.1177 0.1419 0.0841 0.2482 0.0905 0.0775 0.6048 0.1851 0.2603 0.2658 0.2022 0.3038 0.4173 0.4632 0.4288 0.6328 0.8526 1.0342 2.1335 1.5892 1.9186 1.3927 0.5908 1.0811 1.1215 0.6914 0.7870 0.7531 0.8367 0.8604 0.8587 0.6343 0.6374 0.8685 0.8504 0.8601 0.8662 2.0457 1.8834 1.2178 1.9526 2.4594 2.5145 3.1548 2.0681 2.0301 2.0948 2.0349 5.8443 1.3035 1.3651 1.3632 1.3167 1.6040 2.5590 1.6405 2.7825 1.3119 1.3099 1.3411 1.3429 1.3622 1.3483 1.3585 1.4554 1.3762 1.3789 1.4123 1.4201 8.7112 10.7212 3.5186 5.3896 5.3918 5.4008 5.4080 5.4275 5.4285 6.0371 6.0556 6.0724 6.0826 6.1129 6.1198 6.1276 6.1413 6.1593 6.1680 6.2616 6.2697 6.4978 6.5131 8.1193 0.0563 0.3581 0.5155 22.5665 3.0997 0.1712 5.3226 2.1268 3.6666 0.6075 0.2842 0.1918 29.5812 17.9454 0.6829 6.1161 0.0603 24.9737 3.4827 14.6895 11.3063 1.0361 6.9716 0.3031 1.0506 8.9471 0.5973 4.1858 0.2334 0.3462 4.3590 7.4926 0.1653 17.7938 0.3127 5.9026 4.7207 18.2810 14.5684 18.1665 1.5731 1.5705 8.5369 3.8693 1.4706 8.4012 1.1624 0.2893 0.5341 2.8808 0.3595 0.5843 68.4048 39.3623 37.7287 8.8126 9.3438 7.3665 25.3853 24.4275 78.0686 2.4016 23.8803 12.2299 24.0736 27.0175 16.3338 18.4973 31.6764 4.8089 56.2194 70.6873 0.2013 0.1174 2.4523 2.4918 0.5911 0.1802 2.8647 6.4298 8.2697 11.5829 22.1770 17.5151 3.9374 1.5392 36.8202 22.7538 18.2830 42.1645 44.7952 59.9654 14.9180 7.4095 71.8745 10.2923 19.8390 44.5020 94.6934 11.7239 3.9769 74.6123 42.2680 0.4480 22.3809 1.7985 1.0121 60.2649 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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