Gaussian 09 GINC-KIMIK2123 CBGUSER 000050895 EM64L-G09RevD.01 16-May-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 350.61300959999977 0 1 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5356.inp" -scrdir="/scratch/" chk=000050895.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 000050895 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 2 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 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 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 23 21 24 24 24 10 11 12 19 22 35 22 19 23 17 22 25 13 14 15 16 15 26 16 27 28 29 30 31 32 20 23 24 21 21 33 34 1.7197 1.3675 1.3675 1.3665 1.4269 1.361 1.3612 1.3847 1.3579 0.9809 1.2242 1.346 1.352 1.5186 1.5143 1.0978 1.395 1.395 1.3948 1.3948 1.3949 1.0865 1.3949 1.0866 1.0867 1.0867 1.096 1.0953 1.0944 1.3906 1.3856 1.4874 1.3787 1.3904 1.0872 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 22 19 5 5 5 17 17 22 5 5 13 6 6 15 11 11 15 11 11 16 12 12 13 12 12 14 10 10 10 30 30 31 20 20 23 6 6 9 18 18 21 1 1 19 7 7 8 9 9 18 2 2 2 3 3 4 5 6 7 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 19 35 23 17 22 25 22 25 25 13 14 14 15 16 16 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 23 24 24 9 21 21 21 33 33 19 20 20 8 10 10 18 34 34 3 4 18 4 18 18 117.0703 117.6949 111.8794 115.8163 108.0 108.4558 111.6456 111.2762 109.4588 108.0253 119.9823 120.0223 119.9954 120.0078 119.9804 120.0118 120.0072 120.3135 119.6793 119.9935 120.8634 119.1404 119.9903 120.4195 119.5902 120.0018 120.4035 119.5944 110.9082 110.6042 111.6624 106.9046 108.0319 108.562 117.9088 121.0525 121.0388 115.2954 119.613 125.0916 119.7327 120.2691 119.9983 122.6275 119.9684 117.404 122.9677 112.2617 124.7634 124.0467 114.7147 121.2385 104.9328 105.3768 113.7845 105.3796 113.7544 112.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 19 19 12 12 35 35 23 23 19 19 5 5 5 22 22 22 25 25 25 5 5 17 17 25 25 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 11 11 26 26 11 11 27 27 23 23 24 24 20 20 24 24 20 20 20 23 23 23 6 6 9 9 18 18 33 33 5 5 5 5 5 6 6 6 6 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 11 11 12 12 19 19 22 22 19 19 23 23 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 24 24 21 21 21 21 21 21 21 21 17 22 25 13 14 15 16 9 21 8 10 6 21 18 34 30 31 32 30 31 32 30 31 32 7 8 7 8 7 8 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 12 28 12 28 12 29 12 29 21 33 21 33 9 34 9 34 2 3 4 2 3 4 1 20 1 20 1 19 1 19 120.5142 -118.7778 0.1304 -120.0044 60.0056 90.004 -89.9101 -0.0098 179.9478 -0.377 -179.4368 179.9575 0.0026 -0.0048 -179.9992 60.2227 -58.2131 -179.2276 -58.707 -177.1428 61.8427 -178.0323 63.5319 -57.4827 176.789 -2.2508 -64.5543 116.4058 55.6219 -123.4179 -179.9827 0.0439 0.0073 -179.9661 179.9893 0.5897 -0.0007 -179.4003 -179.9104 0.1186 0.0037 -179.9672 179.917 -0.2698 0.0028 179.8161 -0.0088 179.9624 179.9648 -0.064 -0.0043 -179.8191 179.4055 -0.4092 -0.0006 -179.9804 179.9925 0.0127 0.0039 179.9979 -179.9892 0.0048 -0.0042 120.104 -119.9594 179.9886 -59.9032 60.0335 -0.0488 -179.9527 179.9043 0.0003 -179.908 -0.0014 0.0718 179.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 14535 NPrTT= 75227 LenC2= 11225 LenP2D= 35205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00080 0.00278 0.00395 0.00500 0.01077 0.01469 0.01829 0.01949 0.02151 0.02157 0.02158 0.02174 0.02191 0.02209 0.02236 0.02256 0.02266 0.02299 0.02340 0.02396 0.02456 0.02546 0.03152 0.03809 0.04602 0.04910 0.05789 0.05863 0.06165 0.08178 0.10626 0.11591 0.14742 0.15095 0.15590 0.15860 0.15955 0.16006 0.16019 0.16036 0.16098 0.16195 0.17407 0.19708 0.20354 0.21505 0.22648 0.22866 0.23338 0.23568 0.23681 0.24115 0.24860 0.24979 0.25107 0.25353 0.25616 0.26229 0.26586 0.27677 0.30333 0.30978 0.31356 0.33856 0.34043 0.34187 0.34269 0.34402 0.34861 0.35136 0.35201 0.35210 0.35274 0.35536 0.36329 0.39158 0.39414 0.42378 0.43356 0.44340 0.44360 0.45310 0.46140 0.46817 0.47033 0.47264 0.47602 0.48833 0.49659 0.49971 0.51159 0.51681 0.52260 0.53586 0.53988 0.55570 0.60783 0.94006 RFO step: Lambda=-4.19154041D-08. 1 2 3 0.00218115 0.00000275 0.00000000 0.00000240 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.40964 2.68222 2.69480 2.66935 2.77386 2.66430 2.71369 2.60369 2.65481 1.88265 2.35035 2.55596 2.56934 2.89953 2.90947 2.09046 2.67650 2.67651 2.66904 2.65431 2.65621 2.06655 2.67011 2.06687 2.06298 2.06688 2.08337 2.08324 2.08605 2.68471 2.66639 2.82759 2.69787 2.64188 2.06657 2.06712 2.06530 2.14211 1.91585 2.08055 1.85003 1.93515 1.92737 1.91693 1.93661 1.89781 2.00293 2.17864 2.10158 2.14404 2.01380 2.11957 2.10025 2.07174 2.11119 2.08059 2.12771 2.07487 2.07373 2.10978 2.09961 2.09052 2.08396 2.10868 1.91944 1.90943 1.92867 1.90141 1.90535 1.89920 2.07171 2.09363 2.11734 2.11587 2.03926 2.12778 2.07264 2.11132 2.09917 2.10785 2.09730 2.07803 2.14809 1.91786 2.21640 2.13564 2.03125 2.11624 1.83922 1.86762 1.96206 1.84996 1.96857 1.96701 2.97507 -1.22857 0.87616 3.13966 -0.01099 0.86026 -2.39521 0.08651 -3.07980 -0.02777 3.07260 3.12084 0.00523 -0.00159 -3.13118 1.04005 -1.04769 -3.13839 -1.05145 -3.13918 1.05330 3.13293 1.04520 -1.04551 2.42408 -0.76076 -1.82028 1.27806 0.30191 -2.88293 3.12824 -0.01891 -0.00473 3.13131 -3.12590 0.02202 0.00615 -3.12910 3.03896 -0.11547 0.01799 -3.13644 -3.04614 0.08847 -0.01668 3.11793 -0.00717 -3.13600 3.14011 0.01128 0.00438 -3.13012 3.13983 0.00533 0.00043 -3.13030 -3.10759 0.04487 -0.00124 3.12778 3.10631 -0.04786 -0.70487 1.37175 -2.81731 2.47120 -1.73537 0.35875 0.01515 -3.12268 3.13184 -0.00599 -3.13487 0.00298 -0.00406 3.13379 0.00000 -0.00006 0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00007 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00008 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00028 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00022 -0.00016 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00009 0.00010 0.00003 -0.00005 0.00001 0.00000 0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00007 -0.00004 0.00011 -0.00006 0.00006 0.00018 0.00018 0.00016 0.00010 0.00010 -0.00150 -0.00132 -0.00009 -0.00028 -0.00001 0.00017 -0.00029 -0.00009 0.00002 -0.00021 -0.00012 -0.00014 -0.00015 -0.00011 -0.00013 -0.00014 -0.00013 -0.00015 -0.00017 -0.00037 -0.00018 -0.00040 -0.00021 -0.00034 -0.00015 0.00007 0.00016 0.00007 0.00015 -0.00006 -0.00006 -0.00006 -0.00006 0.00011 -0.00005 -0.00008 -0.00023 -0.00011 -0.00003 0.00009 0.00017 -0.00001 0.00015 -0.00009 0.00007 -0.00002 -0.00010 -0.00002 -0.00010 0.00007 -0.00002 -0.00026 -0.00036 -0.00002 0.00023 0.00032 0.00056 -0.00125 -0.00131 -0.00116 -0.00159 -0.00165 -0.00151 0.00029 0.00034 0.00009 0.00015 -0.00008 -0.00014 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00005 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00013 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00005 -0.00001 0.00012 -0.00011 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00015 0.00017 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00007 -0.00003 -0.00007 0.00009 -0.00003 0.00015 0.00009 0.00017 -0.00036 -0.00043 0.00025 0.00026 -0.00110 -0.00068 0.00007 -0.00002 0.00016 -0.00028 -0.00003 0.00001 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0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00001 -0.00001 -0.00025 0.00027 0.00007 -0.00007 0.00000 0.00002 0.00005 -0.00007 0.00004 -0.00003 -0.00001 -0.00005 0.00008 -0.00002 0.00000 0.00006 -0.00005 -0.00002 -0.00001 -0.00007 0.00005 0.00002 0.00003 0.00033 0.00026 0.00032 -0.00027 -0.00033 -0.00125 -0.00105 -0.00119 -0.00097 0.00006 0.00016 -0.00013 -0.00036 -0.00001 -0.00020 0.00006 0.00003 0.00001 0.00009 0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00173 -0.00163 -0.00181 -0.00171 -0.00176 -0.00165 0.00005 0.00012 0.00011 0.00019 -0.00004 -0.00004 -0.00011 -0.00012 0.00007 -0.00007 -0.00013 -0.00026 -0.00009 -0.00003 0.00013 0.00019 0.00000 0.00014 -0.00008 0.00006 -0.00001 -0.00007 -0.00001 -0.00006 -0.00007 -0.00016 -0.00046 -0.00055 0.00023 0.00043 0.00061 0.00081 -0.00213 -0.00219 -0.00209 -0.00253 -0.00259 -0.00249 0.00026 0.00029 0.00049 0.00052 -0.00026 -0.00029 -0.00016 -0.00019 3.40962 2.68219 2.69475 2.66941 2.77390 2.66435 2.71359 2.60362 2.65494 1.88266 2.35031 2.55597 2.56936 2.89951 2.90948 2.09045 2.67647 2.67652 2.66905 2.65437 2.65626 2.06655 2.67006 2.06685 2.06295 2.06688 2.08336 2.08323 2.08606 2.68473 2.66636 2.82758 2.69786 2.64188 2.06657 2.06711 2.06535 2.14252 1.91580 2.08056 1.84997 1.93517 1.92736 1.91689 1.93666 1.89786 2.00291 2.17867 2.10157 2.14438 2.01353 2.11952 2.10029 2.07177 2.11112 2.08057 2.12772 2.07488 2.07371 2.10977 2.09964 2.09058 2.08393 2.10866 1.91941 1.90944 1.92870 1.90144 1.90532 1.89919 2.07171 2.09338 2.11761 2.11594 2.03920 2.12778 2.07266 2.11138 2.09910 2.10789 2.09727 2.07802 2.14804 1.91793 2.21638 2.13564 2.03130 2.11618 1.83920 1.86762 1.96199 1.85001 1.96859 1.96704 2.97540 -1.22831 0.87648 3.13940 -0.01132 0.85902 -2.39626 0.08532 -3.08076 -0.02771 3.07276 3.12071 0.00487 -0.00161 -3.13138 1.04011 -1.04766 -3.13838 -1.05135 -3.13912 1.05335 3.13296 1.04520 -1.04552 2.42235 -0.76239 -1.82210 1.27635 0.30015 -2.88459 3.12829 -0.01878 -0.00461 3.13150 -3.12594 0.02198 0.00605 -3.12922 3.03903 -0.11554 0.01787 -3.13670 -3.04622 0.08843 -0.01654 3.11811 -0.00717 -3.13586 3.14003 0.01134 0.00437 -3.13019 3.13983 0.00527 0.00036 -3.13046 -3.10805 0.04431 -0.00101 3.12821 3.10692 -0.04705 -0.70700 1.36956 -2.81940 2.46867 -1.73796 0.35626 0.01541 -3.12239 3.13233 -0.00547 -3.13513 0.00269 -0.00422 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.008705 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.186196e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 23 21 24 24 24 10 11 12 19 22 35 22 19 23 17 22 25 13 14 15 16 15 26 16 27 28 29 30 31 32 20 23 24 21 21 33 34 1.8043 1.4194 1.426 1.4126 1.4679 1.4099 1.436 1.3778 1.4049 0.9963 1.2437 1.3526 1.3596 1.5344 1.5396 1.1062 1.4163 1.4163 1.4124 1.4046 1.4056 1.0936 1.413 1.0937 1.0917 1.0937 1.1025 1.1024 1.1039 1.4207 1.411 1.4963 1.4276 1.398 1.0936 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 22 19 5 5 5 17 17 22 5 5 13 6 6 15 11 11 15 11 11 16 12 12 13 12 12 14 10 10 10 30 30 31 20 20 23 6 6 9 18 18 21 1 1 19 7 7 8 9 9 18 2 2 2 3 3 4 5 6 7 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 19 35 23 17 22 25 22 25 25 13 14 14 15 16 16 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 23 24 24 9 21 21 21 33 33 19 20 20 8 10 10 18 34 34 3 4 18 4 18 18 118.3328 122.734 109.7701 119.207 105.9988 110.8759 110.43 109.832 110.9598 108.7367 114.7596 124.8268 120.4116 122.8446 115.3823 121.4423 120.3354 118.7017 120.9621 119.209 121.9086 118.8814 118.8158 120.8812 120.2989 119.7778 119.4023 120.8187 109.9759 109.4021 110.5045 108.9426 109.1687 108.8164 118.7004 119.956 121.3148 121.2305 116.8411 121.9127 118.7537 120.9698 120.2736 120.7706 120.1666 119.0624 123.0766 109.885 126.9904 122.363 116.3818 121.2515 105.3798 107.007 112.4178 105.9949 112.7907 112.7016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 19 19 12 12 35 35 23 23 19 19 5 5 5 22 22 22 25 25 25 5 5 17 17 25 25 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 11 11 26 26 11 11 27 27 23 23 24 24 20 20 24 24 20 20 20 23 23 23 6 6 9 9 18 18 33 5 5 5 5 5 6 6 6 6 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 10 10 10 11 11 12 12 19 19 22 22 19 19 23 23 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 24 24 21 21 21 21 21 21 21 17 22 25 13 14 15 16 9 21 8 10 6 21 18 34 30 31 32 30 31 32 30 31 32 7 8 7 8 7 8 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 12 28 12 28 12 29 12 29 21 33 21 33 9 34 9 34 2 3 4 2 3 4 1 20 1 20 1 19 1 170.4591 -70.392 50.2003 179.8895 -0.6294 49.2895 -137.2352 4.9566 -176.4594 -1.591 176.0471 178.8112 0.2997 -0.0912 -179.4036 59.5902 -60.0281 -179.8166 -60.2434 -179.8617 60.3498 179.5036 59.8853 -59.9032 138.8894 -43.5885 -104.2946 73.2275 17.2981 -165.1798 179.2351 -1.0833 -0.2709 179.4107 -179.101 1.2619 0.3526 -179.2845 174.1198 -6.6159 1.0309 -179.7048 -174.5308 5.0687 -0.9555 178.6441 -0.4107 -179.6794 179.915 0.6463 0.2511 -179.3427 179.8992 0.3055 0.0247 -179.3528 -178.0517 2.5707 -0.0708 179.2086 177.9784 -2.7422 -40.3859 78.5957 -161.4201 141.5891 -99.4294 20.5548 0.8678 -178.9165 179.4414 -0.3429 -179.6149 0.1707 -0.2329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.61300959999977 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.224227 0.000000 6.096872 2.168833 0.000000 6.080290 2.174538 2.174516 0.000000 8.509912 10.577789 9.610882 9.590534 0.000000 3.000140 6.295743 6.246163 6.225858 5.511935 0.000000 11.011549 12.161919 11.146108 10.632555 3.600050 8.142976 0.000000 10.329781 12.453308 11.640487 11.227267 2.687028 7.433583 2.269800 0.000000 3.998131 4.810076 4.289977 4.270955 5.817462 2.306890 7.865783 7.810750 0.000000 9.263416 10.721693 9.638106 9.474843 1.426895 6.290908 2.386409 2.430193 6.144278 0.000000 7.149114 9.402212 8.576049 8.555137 1.361017 4.150918 4.525777 3.664780 4.599128 2.378228 0.000000 4.360238 7.200147 6.823107 6.802076 4.150754 1.361182 6.891193 6.143637 2.592475 4.965695 2.789737 0.000000 6.564648 8.904050 8.012629 8.313558 2.386619 3.658613 5.765370 4.950150 4.188963 3.455484 1.394989 2.415823 0.000000 6.563056 8.901579 8.330404 7.987593 2.387072 3.658560 4.607621 3.809934 4.188045 2.978894 1.394957 2.416033 2.416109 0.000000 5.200553 7.810474 7.120861 7.460268 3.658548 2.386892 6.836941 6.054891 3.214464 4.630609 2.416205 1.394786 1.394903 2.789975 0.000000 5.198423 7.807480 7.476433 7.095026 3.658768 2.386593 5.893565 5.164636 3.213010 4.286642 2.416048 1.394823 2.789692 1.394946 2.416015 0.000000 10.217712 11.303389 9.971057 10.040646 2.383585 7.264281 2.951072 3.451979 6.889021 1.518624 3.414709 5.957827 4.080511 4.311523 5.345049 5.523334 0.000000 3.989193 2.392308 2.391835 2.377690 8.202455 4.098907 9.965387 10.124263 2.417774 8.411646 7.011995 4.860684 6.541706 6.539806 5.479417 5.476948 9.056193 0.000000 2.723030 4.935138 4.904434 4.885268 6.275426 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12.510068 2.965819 6.941391 2.329756 0.000000 4.084120 4.784263 4.562483 4.163501 6.398629 2.379123 8.603138 8.430175 0.000000 9.340222 12.203830 11.956735 11.330214 1.467866 6.523176 2.411529 2.494328 7.495798 0.000000 7.147295 9.895214 9.545214 9.085618 1.409885 4.231855 3.957806 3.542157 5.133891 2.471186 0.000000 4.402886 7.407840 7.230236 7.017102 4.207580 1.436021 5.909698 5.720357 2.857891 5.135632 2.801765 0.000000 6.671794 9.037085 8.444494 8.118692 2.380428 3.762702 5.327671 4.560188 4.265249 3.733006 1.416343 2.425769 0.000000 6.463222 9.628149 9.568979 9.090835 2.504924 3.709946 3.553645 3.799641 5.049994 2.918293 1.416346 2.437346 2.458252 0.000000 5.353442 7.753811 7.199583 7.016966 3.687490 2.501416 6.175200 5.564431 3.017965 4.916155 2.448003 1.412394 1.405604 2.843243 0.000000 5.077762 8.424176 8.480166 8.111748 3.766832 2.400894 4.730908 4.961033 4.037791 4.329844 2.440427 1.404602 2.822864 1.412959 2.457127 0.000000 10.789301 13.384950 13.033488 12.331079 2.398003 7.916688 3.348397 3.182829 8.669916 1.534365 3.725401 6.498126 4.758910 4.406527 6.076934 5.806591 0.000000 4.098709 2.423501 2.434246 2.421907 8.822986 4.151876 10.917394 10.768515 2.427614 9.916425 7.551365 5.100835 6.639499 7.384064 5.344601 6.233369 11.093513 0.000000 2.815917 5.014028 4.979548 4.981116 6.551148 1.377811 8.299286 8.159673 1.352556 7.544508 5.178313 2.469878 4.471054 4.829345 3.105259 3.585964 8.857734 2.774938 0.000000 2.783010 2.884831 3.195408 3.717689 8.953266 3.668154 10.679290 10.560069 2.822728 9.967681 7.597843 4.902406 6.796135 7.241989 5.415155 5.952315 11.260157 1.420688 2.435508 0.000000 1.804305 4.243793 4.439379 4.832573 7.909619 2.390156 9.417428 9.307728 2.430868 8.859115 6.519406 3.739987 5.834995 6.059304 4.448114 4.724283 10.213579 2.425630 1.427649 1.398023 0.000000 9.283564 12.768277 12.534238 12.118485 2.477039 6.702079 1.404864 1.243749 8.091325 1.539623 3.102238 5.426869 4.368301 3.185342 5.393767 4.490019 2.515477 10.467484 7.892507 10.319295 9.091930 0.000000 4.574652 3.651229 3.382385 2.812300 7.607753 3.612099 9.925036 9.751816 1.359636 8.735089 6.402540 4.217208 5.461725 6.374790 4.269021 5.375891 9.840208 1.410990 2.339389 2.436096 2.770826 9.405689 0.000000 5.306015 1.419368 1.426029 1.412558 10.135701 5.647791 12.354025 12.192872 3.793830 11.260197 8.913828 6.562063 7.946181 8.811899 6.701773 7.697490 12.374418 1.496295 4.270535 2.525905 3.798220 11.883673 2.534641 0.000000 9.177324 11.905426 11.853209 11.072479 2.124141 6.393716 2.414581 3.329206 7.324705 1.106226 2.708120 5.063390 4.046637 2.748145 5.063669 4.099902 2.189142 9.708292 7.381877 9.765861 8.679392 2.165261 8.541515 11.041747 0.000000 7.502912 9.517072 8.708562 8.407024 2.552368 4.671538 5.892197 4.832618 4.840051 4.018299 2.165552 3.427653 1.093571 3.438435 2.180192 3.916161 4.730901 7.123617 5.219233 7.414677 6.567923 4.764975 5.896306 8.328708 4.504506 0.000000 7.130215 10.455424 10.535243 9.984909 2.809074 4.563630 2.678472 3.530775 6.003147 2.633342 2.199980 3.420809 3.460327 1.093738 3.936739 2.164619 4.147327 8.286341 5.723196 8.089010 6.879466 2.692603 7.313044 9.715359 2.239541 4.353933 0.000000 5.282014 7.201412 6.390693 6.376870 4.551626 2.767449 7.227405 6.452219 2.662473 5.872546 3.438775 2.183898 2.171593 3.934922 1.091684 3.446537 6.925827 4.781340 2.944064 4.971093 4.190259 6.378241 3.726592 6.049914 6.073413 2.519008 5.028391 0.000000 4.748144 8.413548 8.721848 8.354404 4.679510 2.582102 4.954582 5.522938 4.440070 5.008798 3.439818 2.162782 3.916325 2.185463 3.439361 1.093748 6.522388 6.392649 3.769979 5.938999 4.671681 5.003231 5.713405 7.857305 4.634393 5.009701 2.501658 4.338443 0.000000 11.073596 13.764348 13.246157 12.688717 2.635584 8.225766 3.846390 2.976297 8.999826 2.173820 4.018248 6.807297 4.864643 4.884115 6.233392 6.250461 1.102470 11.416887 9.174121 11.573729 10.520855 2.757299 10.169923 12.694448 3.098755 4.659744 4.756061 6.995497 7.038982 0.000000 11.001845 13.149166 12.790234 11.945064 2.630575 8.056275 4.242626 4.184953 8.510855 2.166421 3.918734 6.631072 4.789957 4.715611 6.112349 6.055352 1.102403 10.903964 8.861173 11.204919 10.257121 3.472923 9.592507 12.109893 2.518614 4.655655 4.579496 6.890390 6.821722 1.794380 0.000000 11.504067 14.230732 13.982923 13.230297 3.374358 8.693488 3.202280 3.512181 9.554275 2.181616 4.604138 7.304306 5.750045 5.054099 7.019153 6.463618 1.103892 11.973287 9.686158 12.095424 11.015396 2.766788 10.740666 13.271167 2.536199 5.801012 4.576659 7.917866 7.053067 1.798118 1.794124 0.000000 2.921597 2.640800 3.231590 4.095705 9.980463 4.553165 11.564716 11.463857 3.916266 10.968375 8.610110 5.868260 7.830368 8.192165 6.437301 6.860620 12.289222 2.193908 3.433777 1.093581 2.166072 11.251521 3.436996 2.754490 10.758388 8.455927 9.001369 5.986971 6.745881 12.598404 12.262484 13.108274 0.000000 5.667260 4.000213 3.565300 2.498866 7.719990 4.467026 10.283507 10.093180 2.089714 8.882066 6.638745 4.815152 5.652696 6.772396 4.637746 5.940629 9.860509 2.188358 3.308528 3.440549 3.864010 9.704537 1.093872 2.777945 8.687469 5.936677 7.713924 4.052661 6.380519 10.193981 9.496675 10.782650 4.363106 0.000000 9.671191 13.643853 13.635973 13.260540 4.354951 7.464459 0.996257 2.423049 9.186302 3.288780 4.658253 6.405965 5.964235 4.186379 6.734893 5.226944 4.131067 11.450962 8.762182 11.107970 9.797602 1.978129 10.529261 12.913341 3.402951 6.538443 3.338897 7.769125 5.348369 4.461038 5.103606 3.913889 11.944695 10.958073 0.000000 0.5123629 0.0692927 0.0633616 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= 248 250 250 250 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 75227 LenC2= 10852 LenP2D= 34045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 249 249 249 249 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1691.46251015557 -1691.45624624016 0.006263915409 -1691.75406780157 -0.297821561413 -1691.52890105747 0.225166744104 -1691.85643071131 -0.327529653844 -1691.87630542642 -0.019874715104 -1691.87844093651 -0.002135510094 -1691.87870827009 -0.000267333573 -1691.87872191026 -0.000013640179 -1691.87883151659 -0.000109606322 -1691.87883058293 0.000000933661 -1691.87883210483 -0.000001521907 -1691.87883214836 -0.000000043531 -1691.87883223499 -0.000000086623 -1691.87883224243 -0.000000007446 -1691.87883224271 -0.000000000281 -1691.87883224276 -0.000000000050 -1691.87883224276 0.000000000000 -1691.87883224 18 1.686942179717e+03 -8.214093075666e+03 2.720709919914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441625. IVT= 241100 IEndB= 241100 NGot= 4160749568 MDV= 3491259064 LenX= 3491259064 LenY= 3491185723 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74357383e-01 -8.61257447e-01 4.17855657e-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 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006836874 0.037995936 0.006479580 -0.034793842 0.022567323 0.007756194 0.005403534 -0.018087563 -0.040646393 0.012242359 -0.029951653 0.032264930 0.023905357 0.007119050 -0.019339744 -0.045888545 0.026168025 0.008882903 -0.005479937 -0.032043999 -0.000517421 0.018414440 0.029390257 0.013183656 -0.012682676 -0.007864115 0.000224750 0.005255827 -0.015703989 0.001207890 -0.015565910 0.005044675 0.006202213 0.037351040 -0.012908635 -0.005940797 0.001150906 0.003810489 -0.012176198 -0.004168985 0.000233532 0.013045171 -0.002885419 0.005162851 -0.007734866 -0.001095472 0.000374312 0.009952007 0.005021347 -0.007719092 -0.008922748 -0.009623089 -0.000836936 -0.000274596 0.042150743 0.000885860 -0.004442015 -0.014939247 0.008125614 0.002780244 -0.016708872 -0.016692204 -0.000582274 -0.011172864 0.004843291 -0.007770543 0.021329429 -0.018670135 -0.005215496 0.011168032 0.015514997 0.001025042 -0.006711619 -0.001992242 0.003062423 0.004134311 -0.000880794 -0.004032836 0.005055059 -0.000941664 0.003566469 -0.004624149 0.001546528 -0.003332704 -0.003895313 0.000771329 0.004554896 0.004367187 0.003310255 -0.000732252 -0.005606462 0.000280234 -0.001944171 0.000764569 -0.005615695 0.002495732 -0.004035447 0.002033304 0.000722957 0.000633399 -0.007079115 -0.001162563 0.008367181 0.001809971 0.007360561 0.045888545 0.014303009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1691.91465118706 -1691.91471155924 -0.000060372179 -1691.91471095272 0.000000606522 -1691.91471199162 -0.000001038901 -1691.91471202885 -0.000000037228 -1691.91471204945 -0.000000020601 -1691.91471204993 -0.000000000482 -1691.91471205010 -0.000000000164 -1691.91471205008 0.000000000017 -1691.91471205 9 1.685185388976e+03 -8.106463261812e+03 2.668102294515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441625. IVT= 241100 IEndB= 241100 NGot= 4160749568 MDV= 3491259064 LenX= 3491259064 LenY= 3491185723 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729153 -24.318122 -24.314506 -24.309185 -18.836068 -18.833369 -18.809358 -18.789549 -14.040193 -10.167017 -10.056874 -10.041065 -10.003339 -9.994877 -9.982281 -9.980615 -9.979666 -9.969682 -9.969061 -9.926304 -9.925832 -9.924385 -9.920097 -9.912332 -9.207894 -7.034185 -7.019904 -7.019028 -1.198638 -1.125589 -1.116960 -1.038753 -1.026244 -0.986763 -0.959383 -0.910112 -0.824714 -0.798723 -0.783189 -0.744184 -0.726049 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97504 1.00950 1.09631 0.92282 1.80363 1.79034 1.79311 0.22683 0.22839 0.22822 0.93918 0.76427 0.79904 0.94171 0.72563 0.78091 1.13103 0.86123 1.03094 0.91380 1.27975 1.40420 1.22344 0.41686 0.50416 0.39826 1.13105 0.86123 1.03186 0.91320 1.36070 1.28918 1.25367 0.46558 0.43979 0.41514 1.13103 0.86123 1.03149 0.91041 1.41719 1.13745 1.35525 0.49757 0.34821 0.46928 1.13235 0.85930 0.94590 0.91820 0.98588 1.28159 1.15771 0.19264 0.43869 0.35298 1.13227 0.85940 0.94208 0.89947 0.96992 1.23783 1.24641 0.14777 0.42163 0.41684 1.13238 0.85936 0.95480 0.88819 1.21506 1.17464 1.05128 0.46596 0.40467 0.27666 1.13256 0.85910 0.98253 0.84479 1.04826 1.08668 1.23373 0.36477 0.23702 0.40221 1.15968 0.83036 0.88317 0.73320 1.08106 0.93923 0.92843 0.13277 0.13717 0.19251 1.17442 0.81405 0.74709 0.56641 0.79094 0.88879 0.87967 0.02988 0.07819 0.10049 1.17445 0.81404 0.77705 0.30064 0.79425 0.81097 0.92876 -0.05847 0.16625 -0.09117 1.17442 0.81406 0.77091 0.32411 0.76669 0.84317 0.92925 -0.06728 0.16317 -0.11358 1.17434 0.81409 0.74916 0.56536 0.89160 0.79450 0.94342 0.05251 0.22770 0.16521 1.17430 0.81416 0.74723 0.52280 0.92211 0.81276 0.90675 0.10958 0.26398 0.05007 1.17436 0.81409 0.75500 0.52052 0.92746 0.78369 0.91169 0.10293 0.22667 0.07309 1.17436 0.81405 0.74937 0.57667 0.89495 0.78379 0.94483 0.06684 0.23013 0.17387 1.17421 0.81428 0.72592 0.71280 0.89339 0.92764 0.90096 0.16640 0.22054 0.17538 1.17424 0.81411 0.75268 0.40147 0.88012 0.88963 0.87935 -0.14264 0.00133 0.04906 1.17439 0.81406 0.78231 0.23022 0.82238 0.85902 0.85124 0.00584 0.10735 0.13011 1.17439 0.81400 0.75756 0.51977 0.94189 0.84576 0.82419 0.07478 0.10949 0.12411 1.17441 0.81395 0.73750 0.71433 0.94086 0.80681 0.81575 0.03246 0.09106 0.12891 1.17470 0.81389 0.81281 0.24943 0.74466 0.89061 0.78329 0.17353 0.09926 0.08848 1.17440 0.81407 0.76423 0.55014 0.86237 0.88125 0.84404 0.16675 0.18253 0.19484 1.17488 0.81372 0.81439 0.36700 0.87301 0.70537 0.70632 0.10890 0.08989 0.08563 0.51203 0.24204 0.51055 0.23197 0.51393 0.21978 0.51202 0.22579 0.51096 0.22991 0.50591 0.24241 0.50708 0.24771 0.50722 0.26911 0.50579 0.20074 0.51109 0.20472 0.47073 0.14476 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.007230 -0.163681 -0.161379 -0.159106 -0.265247 -0.273613 -0.423002 -0.191650 -0.017575 -0.069928 0.383222 0.395089 -0.377886 -0.323734 -0.289507 -0.408858 -0.711529 0.300656 0.223099 -0.185939 -0.256030 0.169333 -0.434614 0.260890 0.245930 0.257484 0.266288 0.262188 0.259133 0.251687 0.245216 0.223670 0.293466 0.284189 0.384508 0.00000 1.55979981e+00 -5.39895327e-01 6.79913207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9646 -1.3723 1.7282 4.5374 -143.7143 -147.3530 -138.7753 -14.3526 7.1531 3.6844 -0.4334 -4.0721 4.5055 -14.3526 7.1531 3.6844 402.3135 -64.6006 -22.5666 28.8656 -39.4661 94.7939 53.9658 -12.5277 -8.0808 28.0437 -16328.0187 -1244.4340 -1226.5040 -176.4191 369.6912 318.5560 -378.9744 242.5317 -371.0720 -2926.7222 -2837.9669 -414.3435 112.1862 74.5298 173.9719 0 -1691.9147121 7.483E-9 2.116E-5 -0.3222489,-3.0275021,3.349751,-10.6707749,5.3181594,2.7392535 C01 [X(C15H11Cl1F3N1O4)] 1.5597998 -0.5398953 0.6799132 @ -0.000005196 0.000000949 -0.000002415 0.000044176 0.000009750 -0.000037436 -0.000007067 0.000004044 -0.000006579 0.000003794 -0.000033842 -0.000023211 0.000026142 -0.000018805 -0.000009363 0.000010985 -0.000029698 -0.000038031 0.000006748 -0.000011578 0.000070035 -0.000009266 -0.000029400 0.000027801 -0.000002953 0.000000159 -0.000017560 -0.000025920 0.000008899 0.000005939 -0.000022712 0.000011065 0.000002984 -0.000046845 0.000027589 0.000000905 0.000034527 -0.000009752 0.000001952 -0.000009180 0.000003071 0.000018124 -0.000011154 0.000010447 -0.000002241 0.000021153 -0.000008059 0.000008204 0.000002341 0.000000091 -0.000007201 -0.000004767 -0.000019814 -0.000015363 0.000002977 0.000015496 0.000043704 -0.000013828 -0.000005762 -0.000005113 0.000027001 0.000002122 0.000003229 0.000009980 0.000033160 -0.000094029 0.000025234 -0.000002604 0.000008355 -0.000044158 0.000044525 0.000071481 0.000001230 -0.000001305 -0.000004097 -0.000006037 0.000000718 0.000000509 -0.000002951 -0.000002129 -0.000001739 0.000004198 -0.000003366 0.000006213 -0.000000032 -0.000006665 0.000000286 0.000000958 0.000000351 0.000001554 -0.000000333 0.000002843 -0.000001019 0.000000884 -0.000001393 -0.000002229 -0.000000545 0.000000589 0.000003581 -0.000008339 0.000010239 -0.000006761 -0.000001047 -0.000001938 -0.000000471 350.61300959999977 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000050895 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11ClF3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.61300959999977 0 1 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9457.inp" -scrdir="/scratch/" chk=000050895-Freq.chk nprocshared=8 mem=31GB #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 000050895 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 2 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 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| 0.000173 0.000042 0.140099 0.029044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.2608768075 270 632 270 92 92 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 35 35 35 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 0 350.61300959999977 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.446096 0.000000 5.804793 2.263137 0.000000 6.473279 2.276570 2.266935 0.000000 8.548635 11.166496 10.739484 10.203360 0.000000 2.990188 6.346006 6.318385 6.328299 5.639113 0.000000 9.462900 13.118284 13.112187 12.615662 3.579240 7.062712 0.000000 9.403746 13.118239 12.720797 12.510068 2.965819 6.941392 2.329756 0.000000 4.084120 4.784263 4.562482 4.163501 6.398629 2.379123 8.603138 8.430176 0.000000 9.340223 12.203830 11.956735 11.330215 1.467866 6.523176 2.411528 2.494327 7.495799 0.000000 7.147296 9.895215 9.545214 9.085618 1.409884 4.231856 3.957805 3.542157 5.133892 2.471186 0.000000 4.402886 7.407840 7.230236 7.017101 4.207581 1.436020 5.909698 5.720358 2.857891 5.135632 2.801766 0.000000 6.671794 9.037085 8.444493 8.118692 2.380428 3.762701 5.327670 4.560188 4.265248 3.733007 1.416343 2.425769 0.000000 6.463223 9.628150 9.568979 9.090835 2.504923 3.709946 3.553644 3.799641 5.049994 2.918293 1.416346 2.437347 2.458252 0.000000 5.353442 7.753810 7.199583 7.016966 3.687490 2.501416 6.175200 5.564431 3.017965 4.916155 2.448004 1.412394 1.405604 2.843244 0.000000 5.077763 8.424177 8.480166 8.111748 3.766831 2.400895 4.730908 4.961034 4.037791 4.329844 2.440427 1.404602 2.822864 1.412959 2.457127 0.000000 10.789301 13.384950 13.033488 12.331079 2.398004 7.916688 3.348397 3.182829 8.669916 1.534365 3.725400 6.498127 4.758910 4.406526 6.076935 5.806591 0.000000 4.098709 2.423502 2.434246 2.421908 8.822985 4.151876 10.917393 10.768515 2.427613 9.916425 7.551365 5.100834 6.639498 7.384064 5.344601 6.233369 11.093513 0.000000 2.815917 5.014028 4.979548 4.981117 6.551148 1.377811 8.299285 8.159674 1.352556 7.544508 5.178313 2.469877 4.471054 4.829345 3.105258 3.585964 8.857734 2.774938 0.000000 2.783010 2.884831 3.195408 3.717689 8.953266 3.668154 10.679290 10.560069 2.822728 9.967682 7.597844 4.902406 6.796135 7.241990 5.415155 5.952315 11.260157 1.420688 2.435508 0.000000 1.804306 4.243793 4.439379 4.832572 7.909619 2.390155 9.417428 9.307728 2.430868 8.859115 6.519407 3.739986 5.834994 6.059305 4.448114 4.724283 10.213578 2.425630 1.427649 1.398023 0.000000 9.283564 12.768277 12.534238 12.118486 2.477039 6.702080 1.404863 1.243749 8.091325 1.539622 3.102238 5.426870 4.368302 3.185342 5.393768 4.490019 2.515477 10.467484 7.892507 10.319295 9.091930 0.000000 4.574653 3.651229 3.382385 2.812300 7.607753 3.612099 9.925036 9.751816 1.359636 8.735090 6.402540 4.217208 5.461725 6.374790 4.269021 5.375891 9.840208 1.410990 2.339389 2.436096 2.770826 9.405690 0.000000 5.306015 1.419369 1.426029 1.412558 10.135701 5.647791 12.354024 12.192872 3.793829 11.260197 8.913828 6.562063 7.946180 8.811899 6.701772 7.697490 12.374418 1.496295 4.270535 2.525905 3.798220 11.883673 2.534640 0.000000 9.177325 11.905426 11.853209 11.072480 2.124141 6.393716 2.414580 3.329205 7.324705 1.106225 2.708119 5.063390 4.046637 2.748145 5.063669 4.099901 2.189142 9.708292 7.381877 9.765861 8.679392 2.165261 8.541516 11.041747 0.000000 7.502913 9.517072 8.708561 8.407024 2.552368 4.671538 5.892197 4.832618 4.840052 4.018300 2.165552 3.427654 1.093572 3.438436 2.180192 3.916161 4.730901 7.123616 5.219233 7.414677 6.567923 4.764975 5.896306 8.328707 4.504506 0.000000 7.130215 10.455425 10.535243 9.984910 2.809073 4.563630 2.678471 3.530775 6.003147 2.633341 2.199981 3.420809 3.460327 1.093738 3.936740 2.164619 4.147326 8.286341 5.723196 8.089011 6.879466 2.692603 7.313045 9.715359 2.239541 4.353933 0.000000 5.282015 7.201412 6.390692 6.376870 4.551627 2.767449 7.227405 6.452220 2.662473 5.872547 3.438776 2.183899 2.171593 3.934923 1.091685 3.446537 6.925827 4.781339 2.944064 4.971093 4.190258 6.378242 3.726592 6.049913 6.073413 2.519008 5.028392 0.000000 4.748144 8.413548 8.721848 8.354404 4.679509 2.582102 4.954581 5.522938 4.440070 5.008798 3.439819 2.162782 3.916324 2.185463 3.439360 1.093747 6.522388 6.392649 3.769979 5.938999 4.671681 5.003231 5.713406 7.857304 4.634393 5.009701 2.501658 4.338443 0.000000 11.073597 13.764348 13.246156 12.688717 2.635585 8.225767 3.846389 2.976297 8.999827 2.173820 4.018248 6.807298 4.864644 4.884115 6.233393 6.250461 1.102470 11.416887 9.174121 11.573730 10.520856 2.757299 10.169923 12.694448 3.098755 4.659745 4.756061 6.995497 7.038982 0.000000 11.001845 13.149166 12.790233 11.945064 2.630575 8.056275 4.242625 4.184952 8.510855 2.166421 3.918733 6.631072 4.789957 4.715610 6.112349 6.055351 1.102402 10.903963 8.861173 11.204919 10.257120 3.472922 9.592507 12.109893 2.518614 4.655654 4.579495 6.890390 6.821721 1.794380 0.000000 11.504067 14.230732 13.982922 13.230297 3.374358 8.693488 3.202279 3.512180 9.554275 2.181615 4.604137 7.304306 5.750045 5.054098 7.019152 6.463617 1.103892 11.973287 9.686157 12.095424 11.015395 2.766788 10.740666 13.271166 2.536199 5.801011 4.576659 7.917866 7.053066 1.798117 1.794124 0.000000 2.921597 2.640799 3.231590 4.095704 9.980464 4.553165 11.564716 11.463857 3.916266 10.968375 8.610111 5.868260 7.830368 8.192165 6.437301 6.860620 12.289223 2.193908 3.433778 1.093581 2.166072 11.251522 3.436996 2.754490 10.758389 8.455927 9.001370 5.986971 6.745881 12.598405 12.262484 13.108274 0.000000 5.667260 4.000214 3.565300 2.498866 7.719989 4.467026 10.283506 10.093179 2.089713 8.882066 6.638745 4.815151 5.652695 6.772396 4.637745 5.940628 9.860508 2.188358 3.308528 3.440549 3.864010 9.704537 1.093872 2.777945 8.687469 5.936677 7.713924 4.052660 6.380519 10.193981 9.496675 10.782650 4.363106 0.000000 9.671192 13.643853 13.635972 13.260540 4.354950 7.464459 0.996257 2.423050 9.186302 3.288780 4.658253 6.405966 5.964235 4.186379 6.734893 5.226944 4.131067 11.450962 8.762182 11.107971 9.797602 1.978128 10.529261 12.913341 3.402951 6.538443 3.338897 7.769126 5.348369 4.461038 5.103606 3.913888 11.944696 10.958073 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:17,13,14,15,16,20,23,10,18,11,12,21,19,22,24,1,2,3,4,9,7,8,5,6/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1/rA:35ClFFFOOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s11;s11;s12s13;s12s14;s10;;s6s9;s18;s1s19s20;s7s8s10;s9s18;s2s3s4s18;s10;s13;s14;s15;s16;s17;s17;s17;s20;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123629 0.0692927 0.0633616 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= 14535 NPrTT= 75227 LenC2= 10852 LenP2D= 34045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 249 249 249 249 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1691.50517291455 -1691.43787337374 0.067299540811 -1691.77141603570 -0.333542661960 -1691.54951566647 0.221900369226 -1691.88062500709 -0.331109340623 -1691.91040891266 -0.029783905569 -1691.91395357760 -0.003544664941 -1691.91437811441 -0.000424536803 -1691.91441255463 -0.000034440223 -1691.91473904725 -0.000326492624 -1691.91473595800 0.000003089247 -1691.91473999817 -0.000004040164 -1691.91473996868 0.000000029493 -1691.91474010005 -0.000000131373 -1691.91474011610 -0.000000016052 -1691.91474011728 -0.000000001174 -1691.91474011734 -0.000000000059 -1691.91474011740 -0.000000000066 -1691.91474012 18 1.685185457393e+03 -8.106463592891e+03 2.668102518573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442065. IVT= 241540 IEndB= 241540 NGot= 4160749568 MDV= 3491258624 LenX= 3491258624 LenY= 3491185283 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211287. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.84D+02 1.12D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.45D+02 3.09D+00. 105 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.22D+00 1.73D-01. 105 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.79D-03 2.88D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.44D-07 4.02D-05. 24 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.89D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 7.15D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.823 3.733 193.445 7.517 -10.498 120.243 478.810 1.416 394.410 15.766 -36.111 240.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2230.600S 2017-05-16T10:43:54.000+02:00 -100.72915 -24.31811 -24.31451 -24.30919 -18.83607 -18.83336 -18.80936 -18.78955 -14.04019 -10.16702 -10.05687 -10.04106 -10.00334 -9.99488 -9.98228 -9.98061 -9.97966 -9.96969 -9.96906 -9.92629 -9.92582 -9.92437 -9.92009 -9.91234 -9.20789 -7.03418 -7.01990 -7.01903 -1.19864 -1.12559 -1.11696 -1.03875 -1.02624 -0.98676 -0.95938 -0.91011 -0.82471 -0.79872 -0.78319 -0.74419 -0.72605 -0.69928 -0.69418 -0.66101 -0.63355 -0.62571 -0.60147 -0.58529 -0.56881 -0.54953 -0.53342 -0.52750 -0.52499 -0.51884 -0.49639 -0.49278 -0.48528 -0.45262 -0.43924 -0.42981 -0.42925 -0.42667 -0.42622 -0.41082 -0.40626 -0.39951 -0.39750 -0.39354 -0.39032 -0.37711 -0.37440 -0.37270 -0.36973 -0.36679 -0.36235 -0.35974 -0.35362 -0.35312 -0.34363 -0.33734 -0.33321 -0.32452 -0.30226 -0.29894 -0.29571 -0.28885 -0.27831 -0.25413 -0.25363 -0.24588 -0.24059 -0.20428 -0.09925 -0.09225 -0.07927 -0.05308 -0.04238 -0.03744 0.01572 0.01952 0.02171 0.03310 0.04897 0.05032 0.08545 0.08854 0.09054 0.09199 0.09567 0.10308 0.11597 0.12564 0.13288 0.13854 0.14255 0.14733 0.15187 0.15495 0.16512 0.17047 0.17531 0.17893 0.19043 0.19796 0.20835 0.22343 0.23097 0.23193 0.23626 0.24723 0.25062 0.25356 0.26180 0.27366 0.28190 0.28590 0.29038 0.29708 0.30267 0.30615 0.31020 0.31550 0.32631 0.32880 0.33839 0.33913 0.34909 0.34969 0.35820 0.36200 0.36472 0.37497 0.38401 0.38641 0.39050 0.39640 0.40136 0.40537 0.41310 0.41910 0.42240 0.43491 0.44193 0.45118 0.45306 0.46075 0.46847 0.49181 0.49833 0.51120 0.52073 0.52416 0.55411 0.57645 0.58057 0.58305 0.60095 0.60785 0.62991 0.63528 0.63748 0.64125 0.65681 0.66903 0.67698 0.69677 0.71715 0.73417 0.73740 0.74994 0.75942 0.76959 0.77402 0.78941 0.79741 0.81155 0.81403 0.83853 0.84533 0.85374 0.87132 0.88743 0.89141 0.90150 0.90719 0.91764 0.92882 0.93736 0.95093 0.96363 0.97373 0.99477 1.00214 1.01011 1.02314 1.03317 1.04761 1.05894 1.07525 1.08071 1.08334 1.09269 1.11622 1.13110 1.16210 1.17795 1.21307 1.23444 1.26935 1.27574 1.28170 1.31414 1.34930 1.44027 1.46660 1.60160 1.69842 1.75408 1.78066 1.82774 1.83475 2.16334 5.85536 5.88616 5.88770 8.83042 22.20499 22.27301 22.37753 22.37773 22.47052 22.49697 22.52943 22.55547 22.56158 22.60345 22.60730 22.61326 22.68585 22.70382 22.76016 31.50045 41.43593 41.51606 41.53131 41.56452 52.89568 52.91805 53.04687 217.73804 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.007158 -0.163659 -0.161350 -0.159108 -0.265249 -0.273520 -0.422978 -0.191686 -0.017373 -0.069957 0.383230 0.395014 -0.377802 -0.323697 -0.289428 -0.408875 -0.711576 0.300560 0.222804 -0.185933 -0.255960 0.169419 -0.434544 0.260834 0.245928 0.257433 0.266249 0.262178 0.259087 0.251704 0.245222 0.223690 0.293494 0.284201 0.384489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F F F O O O O N C C C C C C C C C C C C C C C 0.007158 -0.163659 -0.161350 -0.159108 -0.265249 -0.273520 -0.038489 -0.191686 -0.017373 0.175971 0.383230 0.395014 -0.120370 -0.057448 -0.027250 -0.149789 0.009040 0.300560 0.222804 0.107561 -0.255960 0.169419 -0.150342 0.260834 0.00000 -1.56702995e+00 1.78061952e-01 -8.36560713e-01 3.11823304e+02 3.73292761e+00 1.93445213e+02 7.51667760e+00 -1.04981544e+01 1.20242551e+02 -7.8633 0.0018 0.0020 0.0021 1.2111 4.0699 7.2838 12.4848 25.1198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8640 12.2013 25.0761 29.1154 31.8519 43.8233 68.2001 83.4259 115.8793 130.1203 135.7086 142.9879 166.8361 209.0909 221.4488 240.4779 248.3907 271.4375 286.5774 301.2911 334.2397 367.4378 377.2594 388.8827 412.7336 417.7817 439.9863 446.0903 485.1057 487.4577 509.2384 525.8557 574.7558 598.3053 611.5180 615.1782 621.9043 639.0969 648.9794 689.4673 713.1089 721.6678 741.9603 754.6083 778.8625 807.9188 808.8054 830.2897 884.8672 902.2791 922.2961 926.9777 938.1083 952.7654 982.0930 999.6537 1000.4982 1019.6442 1028.8312 1033.7739 1054.9712 1086.2845 1116.6465 1136.8082 1154.2319 1177.9363 1213.9791 1220.6343 1238.8659 1278.6805 1294.9428 1301.4360 1325.0720 1339.4323 1344.9374 1379.2445 1384.0299 1390.7737 1420.1818 1445.7273 1461.3036 1474.3084 1487.2219 1529.8030 1585.0779 1592.7608 1620.6908 1682.9423 3004.7791 3020.7840 3107.9556 3118.6989 3155.0197 3164.9346 3167.1376 3175.1534 3175.5146 3193.3238 3508.1592 7.6471 16.3658 9.8156 8.7596 7.0077 7.7794 5.7488 5.6236 6.7352 9.7397 7.3530 7.0159 8.0987 1.8060 1.6100 7.6525 6.9528 6.9893 6.5720 7.3502 6.8229 7.2375 8.0960 9.5356 9.6340 3.0259 6.1281 5.4597 6.9166 4.4570 2.8214 8.9724 6.4960 3.8500 5.5879 1.8169 5.2110 4.5641 11.0983 5.0405 4.4346 4.6867 6.4690 5.2670 3.2306 4.2502 1.3751 1.6892 7.4345 1.4425 3.0964 1.4459 1.3667 1.3541 10.0408 3.6889 6.0068 2.6435 8.4463 2.4171 3.3270 1.9148 1.3374 2.2003 2.0224 1.4692 2.7817 2.4576 1.5872 4.5354 2.2286 1.4475 1.3016 4.9599 1.5590 5.3325 3.9850 1.2428 3.7142 3.6396 1.0457 1.0537 2.4763 8.4634 6.3591 7.0518 7.0264 8.8851 1.0348 1.0852 1.1000 1.1016 1.0886 1.0929 1.0897 1.0967 1.0942 1.0966 1.0641 0.0001 0.0014 0.0036 0.0044 0.0042 0.0088 0.0158 0.0231 0.0533 0.0972 0.0798 0.0845 0.1328 0.0465 0.0465 0.2607 0.2527 0.3034 0.3180 0.3931 0.4491 0.5757 0.6789 0.8496 0.9669 0.3112 0.6990 0.6401 0.9590 0.6240 0.4311 1.4618 1.2643 0.8120 1.2312 0.4051 1.1875 1.0983 2.7540 1.4117 1.3287 1.4381 2.0982 1.7671 1.1547 1.6346 0.5300 0.6861 3.4297 0.6919 1.5518 0.7320 0.7086 0.7242 5.7059 2.1719 3.5427 1.6193 5.2675 1.5220 2.1816 1.3313 0.9826 1.6753 1.5874 1.2011 2.4154 2.1574 1.4352 4.3690 2.2019 1.4445 1.3465 5.2428 1.6615 5.9767 4.4975 1.4164 4.4138 4.4821 1.3156 1.3494 3.2271 11.6699 9.4134 10.5403 10.8739 14.8269 5.5049 5.8347 6.2604 6.3127 6.3847 6.4502 6.4400 6.5145 6.5009 6.5888 7.7161 0.3766 0.1132 1.3460 0.4191 0.1350 0.4391 0.3156 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