Gaussian 09 GINC-KIMIK2028 CBGUSER 000209200 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.71889999999973 0 1 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29409.inp" -scrdir="/scratch/" chk=000209200.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209200 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 35 32 16 16 16 16 12 12 12 12 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 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 20 20 21 21 23 23 24 24 25 22 11 13 13 37 10 19 38 19 8 9 26 27 10 13 15 16 12 12 14 19 17 18 20 28 21 29 23 30 24 31 22 32 22 33 25 34 25 35 36 1.7291 1.7528 1.7596 1.3538 0.995 1.2145 1.3699 0.9985 1.2069 1.5069 1.5072 1.112 1.1164 1.479 1.3481 1.4029 1.4048 1.4989 1.3412 1.4687 1.4921 1.4051 1.406 1.3978 1.0896 1.3958 1.0947 1.3969 1.0909 1.3961 1.0947 1.3957 1.0889 1.3972 1.0896 1.399 1.0898 1.3991 1.0904 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 19 8 8 8 9 9 26 7 7 10 7 7 15 4 4 8 2 2 12 10 10 11 2 2 3 11 11 17 9 9 20 9 9 21 14 14 23 14 14 24 5 5 6 15 15 22 16 16 22 1 1 20 17 17 25 18 18 25 23 23 24 2 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 37 38 9 26 27 26 27 27 10 13 13 15 16 16 8 12 12 12 14 14 11 19 19 3 8 8 17 18 18 20 28 28 21 29 29 23 30 30 24 31 31 6 12 12 22 32 32 22 33 33 20 21 21 25 34 34 25 35 35 24 36 36 103.6093 113.9208 112.4042 110.6365 110.163 109.3406 110.9365 110.112 105.523 115.6159 120.7515 123.6314 120.2479 119.776 119.9758 121.7036 119.8498 118.4463 122.5849 109.7265 127.6745 126.2003 114.1925 119.5984 114.6223 124.9276 120.442 120.2155 119.6615 120.1218 120.2751 119.9746 119.7497 120.3044 119.5763 120.1169 119.6638 120.5278 119.8009 119.7328 120.0546 120.2059 121.0741 110.1698 128.7225 118.6403 120.6988 120.6608 118.6267 120.6861 120.6871 118.898 118.9267 122.1753 120.2189 119.7965 119.9843 120.1639 119.7301 120.105 120.0943 119.957 119.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 37 37 38 38 9 9 26 26 27 27 8 8 26 26 27 27 7 7 13 13 7 7 10 10 7 7 16 16 7 7 15 15 4 4 8 8 2 2 14 14 2 2 12 12 10 10 11 11 11 11 18 18 11 11 17 17 9 9 28 28 9 9 29 29 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 18 18 35 35 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 13 13 13 13 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 12 14 3 8 2 8 6 12 10 13 10 13 10 13 15 16 15 16 15 16 4 12 4 12 2 3 2 3 20 28 20 28 21 29 21 29 11 19 11 19 10 19 10 19 17 18 17 18 5 6 5 6 23 30 23 30 24 31 24 31 22 32 22 32 22 33 22 33 25 34 25 34 25 35 25 35 1 21 1 21 1 20 1 20 24 36 24 36 23 36 23 36 -5.2991 175.9732 -175.6051 5.4307 1.4564 -179.5286 4.974 -176.9562 -86.1388 93.4897 150.8332 -29.5383 35.3002 -145.0713 -97.4084 82.3934 25.1696 -155.0286 141.6091 -38.5891 -7.3638 172.8681 173.0196 -6.7485 -179.4619 1.6303 0.1357 -178.7721 -179.6356 0.6613 0.563 -179.1401 179.7013 -0.8547 -0.4964 178.9477 -172.8732 6.0365 6.8993 -174.191 -0.2083 -179.0644 178.2786 -0.5776 -59.0346 120.5637 122.3199 -58.0818 81.038 -101.0811 -99.9738 77.9071 179.0753 -1.9208 -0.5211 178.4828 -178.8519 2.0877 0.7468 -178.3137 -0.2408 179.7716 179.463 -0.5245 0.1097 -179.9685 -179.3313 0.5905 -0.0814 179.7401 -179.0926 0.7289 -0.3701 -179.9966 178.6889 -0.9376 179.9489 -0.1529 -0.0635 179.8347 -179.8837 0.2182 0.1945 -179.7036 0.4584 -179.8457 -179.3628 0.3331 -0.2308 -179.9267 179.3943 -0.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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= 17020 NPrTT= 86467 LenC2= 13936 LenP2D= 43045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.15D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00382 0.00780 0.00933 0.01120 0.01380 0.01490 0.01577 0.01766 0.01961 0.01992 0.02023 0.02045 0.02068 0.02073 0.02077 0.02088 0.02100 0.02104 0.02111 0.02112 0.02116 0.02123 0.02132 0.02135 0.02135 0.02146 0.02203 0.02235 0.02443 0.02623 0.04443 0.05370 0.05999 0.06634 0.09908 0.13243 0.15846 0.15913 0.15943 0.15998 0.16000 0.16000 0.16003 0.16004 0.16013 0.16018 0.16754 0.17959 0.21915 0.21996 0.22014 0.22061 0.23095 0.23348 0.23865 0.24294 0.24612 0.24739 0.25000 0.25003 0.25006 0.25029 0.25148 0.25364 0.25563 0.27161 0.28572 0.29194 0.30518 0.31847 0.31902 0.32165 0.32492 0.32827 0.33614 0.33620 0.34309 0.34633 0.34727 0.34777 0.34804 0.34846 0.34890 0.34904 0.35043 0.36024 0.37416 0.41554 0.41767 0.41831 0.41903 0.44991 0.45179 0.45316 0.45765 0.45952 0.46132 0.46189 0.47753 0.48640 0.49325 0.49809 0.53797 0.56216 0.60360 0.85692 1.00489 RFO step: Lambda=-2.08295382D-08. 1 2 0.00069966 0.00000026 0.00000018 0.00000002 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 R39 R40 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 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 3.45728 3.45576 3.43902 2.63227 1.87214 2.42438 2.62933 1.88349 2.35868 2.88577 2.89116 2.08394 2.08631 2.78500 2.59390 2.67878 2.68286 2.81168 2.59318 2.80956 2.85798 2.68888 2.68941 2.67194 2.07052 2.66974 2.07023 2.66470 2.07096 2.66646 2.06723 2.65910 2.06722 2.66083 2.06723 2.67291 2.06963 2.67189 2.06956 2.07005 1.78491 1.98185 1.90930 1.96362 1.90793 1.86091 1.91612 1.91248 1.90124 2.04289 2.09627 2.14394 2.10728 2.10314 2.07276 2.10561 2.06826 2.10925 2.11174 1.94792 2.22346 2.22351 1.95684 2.10267 1.99913 2.19233 2.09163 2.09930 2.10356 2.08004 2.11360 2.08626 2.08332 2.11052 2.08029 2.09237 2.10189 2.08919 2.09173 2.09504 2.09292 2.09514 2.15157 1.93087 2.20068 2.06960 2.11117 2.10241 2.07234 2.10784 2.10300 2.07649 2.07915 2.12754 2.09691 2.08936 2.09689 2.10315 2.08353 2.09648 2.08928 2.09656 2.09734 -0.02921 3.12375 -3.11797 0.03841 0.01025 3.13799 0.07874 -3.05087 -1.59386 1.53336 2.55580 -0.60017 0.50311 -2.65286 -1.77940 1.35767 0.34950 -2.79662 2.43688 -0.70924 -0.00998 3.11961 -3.13678 -0.00718 3.13302 0.00693 -0.02381 3.13329 3.13585 -0.00106 -0.00130 -3.13821 -3.13486 0.00515 0.00230 -3.14088 -3.13754 0.02338 0.01580 -3.10646 0.00738 3.12820 3.13568 -0.02668 -0.85444 2.26094 2.29941 -0.86840 1.47244 -1.65675 -1.65134 1.50265 3.12848 -0.04257 0.01274 3.12488 -3.12530 0.00261 -0.00963 3.11828 -0.00131 3.13623 3.13561 -0.01003 -0.00067 -3.13864 -3.14067 0.00455 -0.00828 3.12720 -3.12037 0.01511 0.00210 3.13713 -3.12580 0.00923 3.14118 0.00303 0.00362 -3.13453 -3.14020 -0.00205 -0.00223 3.13592 0.00059 -3.13843 -3.13485 0.00931 0.00249 3.14151 -3.13249 0.00653 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 3.45742 3.45572 3.43895 2.63215 1.87213 2.42444 2.62921 1.88347 2.35868 2.88577 2.89114 2.08395 2.08632 2.78499 2.59391 2.67876 2.68287 2.81165 2.59321 2.80955 2.85796 2.68891 2.68941 2.67198 2.07052 2.66976 2.07023 2.66469 2.07096 2.66646 2.06723 2.65908 2.06721 2.66081 2.06722 2.67292 2.06963 2.67189 2.06956 2.07005 1.78500 1.98188 1.90941 1.96359 1.90794 1.86096 1.91616 1.91253 1.90113 2.04292 2.09626 2.14391 2.10731 2.10306 2.07281 2.10558 2.06822 2.10932 2.11168 1.94781 2.22363 2.22348 1.95692 2.10263 1.99916 2.19227 2.09165 2.09926 2.10361 2.08002 2.11358 2.08625 2.08335 2.11051 2.08029 2.09238 2.10190 2.08920 2.09172 2.09505 2.09291 2.09515 2.15159 1.93088 2.20065 2.06955 2.11120 2.10243 2.07228 2.10787 2.10303 2.07644 2.07910 2.12764 2.09692 2.08937 2.09688 2.10315 2.08353 2.09649 2.08928 2.09656 2.09734 -0.02952 3.12343 -3.11803 0.03877 0.01103 3.13838 0.07888 -3.05081 -1.59422 1.53314 2.55539 -0.60043 0.50281 -2.65301 -1.78016 1.35692 0.34875 -2.79735 2.43604 -0.71006 -0.01028 3.11927 -3.13722 -0.00767 3.13287 0.00722 -0.02380 3.13373 3.13586 -0.00104 -0.00129 -3.13820 -3.13484 0.00524 0.00233 -3.14077 -3.13704 0.02382 0.01634 -3.10598 0.00730 3.12818 3.13560 -0.02670 -0.85445 2.26090 2.29940 -0.86843 1.47151 -1.65777 -1.65232 1.50159 3.12840 -0.04266 0.01270 3.12482 -3.12521 0.00275 -0.00958 3.11838 -0.00133 3.13621 3.13558 -0.01006 -0.00070 -3.13864 -3.14077 0.00447 -0.00827 3.12720 -3.12035 0.01512 0.00207 3.13711 -3.12587 0.00917 3.14119 0.00305 0.00362 -3.13452 -3.14018 -0.00205 -0.00223 3.13590 0.00062 -3.13839 -3.13483 0.00935 0.00247 3.14149 -3.13252 0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.002683 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.654728e-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 R39 R40 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 20 20 21 21 23 23 24 24 25 22 11 13 13 37 10 19 38 19 8 9 26 27 10 13 15 16 12 12 14 19 17 18 20 28 21 29 23 30 24 31 22 32 22 33 25 34 25 35 36 1.8295 1.8287 1.8199 1.3929 0.9907 1.2829 1.3914 0.9967 1.2482 1.5271 1.5299 1.1028 1.104 1.4738 1.3726 1.4175 1.4197 1.4879 1.3723 1.4868 1.5124 1.4229 1.4232 1.4139 1.0957 1.4128 1.0955 1.4101 1.0959 1.411 1.0939 1.4071 1.0939 1.408 1.0939 1.4144 1.0952 1.4139 1.0952 1.0954 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 19 8 8 8 9 9 26 7 7 10 7 7 15 4 4 8 2 2 12 10 10 11 2 2 3 11 11 17 9 9 20 9 9 21 14 14 23 14 14 24 5 5 6 15 15 22 16 16 22 1 1 20 17 17 25 18 18 25 23 23 24 2 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 37 38 9 26 27 26 27 27 10 13 13 15 16 16 8 12 12 12 14 14 11 19 19 3 8 8 17 18 18 20 28 28 21 29 29 23 30 30 24 31 31 6 12 12 22 32 32 22 33 33 20 21 21 25 34 34 25 35 35 24 36 36 102.2679 113.5516 109.3948 112.5072 109.3161 106.6224 109.7855 109.5773 108.9331 117.0489 120.1072 122.8385 120.7381 120.5009 118.7605 120.6425 118.5027 120.8514 120.9938 111.6074 127.3951 127.3979 112.1188 120.4742 114.5418 125.6111 119.8417 120.2809 120.525 119.1773 121.1003 119.5337 119.3655 120.9241 119.1916 119.8842 120.4295 119.7019 119.8471 120.0369 119.9155 120.0429 123.2758 110.6305 126.0897 118.5794 120.9612 120.459 118.7365 120.7702 120.4929 118.9742 119.1266 121.8989 120.1442 119.7117 120.1431 120.5015 119.3777 120.1197 119.707 120.1243 120.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 37 37 38 38 9 9 26 26 27 27 8 8 26 26 27 27 7 7 13 13 7 7 10 10 7 7 16 16 7 7 15 15 4 4 8 8 2 2 14 14 2 2 12 12 10 10 11 11 11 11 18 18 11 11 17 17 9 9 28 28 9 9 29 29 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 18 18 35 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 13 13 13 13 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 12 14 3 8 2 8 6 12 10 13 10 13 10 13 15 16 15 16 15 16 4 12 4 12 2 3 2 3 20 28 20 28 21 29 21 29 11 19 11 19 10 19 10 19 17 18 17 18 5 6 5 6 23 30 23 30 24 31 24 31 22 32 22 32 22 33 22 33 25 34 25 34 25 35 25 35 1 21 1 21 1 20 1 20 24 36 24 36 23 36 23 -1.6733 178.9774 -178.6464 2.2007 0.5874 179.7935 4.5114 -174.802 -91.3212 87.8552 146.4363 -34.3873 28.8262 -151.9975 -101.9522 77.7887 20.0247 -160.2345 139.6227 -40.6365 -0.5721 178.7404 -179.724 -0.4116 179.5089 0.3972 -1.3642 179.5242 179.671 -0.0608 -0.0743 -179.8061 -179.614 0.295 0.1319 -179.9591 -179.7677 1.3396 0.9055 -177.9873 0.4229 179.2327 179.6613 -1.5289 -48.9559 129.5424 131.7462 -49.7554 84.3647 -94.9249 -94.6146 86.0958 179.2485 -2.4392 0.73 179.0423 -179.0666 0.1496 -0.5519 178.6643 -0.0749 179.693 179.6574 -0.5748 -0.0385 -179.8308 -179.9469 0.2608 -0.4742 179.1753 -178.784 0.8655 0.1203 179.7441 -179.0949 0.5289 179.9765 0.1735 0.2075 -179.5956 -179.9204 -0.1177 -0.1276 179.6752 0.034 -179.8187 -179.6139 0.5333 0.1426 179.9952 -179.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.71889999999973 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1.13246 0.85919 0.97470 0.84548 1.04362 1.30670 1.05631 0.28213 0.43351 0.26199 1.17417 0.81415 0.71388 0.78025 0.84759 0.93274 0.92975 0.07867 0.21898 0.21572 1.17428 0.81386 0.74833 0.34606 0.89518 0.87569 0.85650 -0.16770 0.03706 0.02765 1.17438 0.81394 0.75756 0.36402 0.82305 0.90751 0.86492 0.08552 -0.20211 -0.07251 1.17445 0.81366 0.78353 0.32623 0.87351 0.84918 0.81726 0.04385 0.13329 0.14635 1.17433 0.81361 0.74054 0.75763 0.92397 0.83081 0.86620 0.09466 0.06688 0.22796 1.17425 0.81372 0.75019 0.40178 0.90548 0.87402 0.86285 0.00151 -0.12174 -0.01142 1.17434 0.81378 0.75368 0.63294 0.85072 0.83666 0.88830 0.09712 0.11301 0.18063 1.17428 0.81382 0.75143 0.41830 0.88903 0.81218 0.93361 -0.15468 0.19774 -0.21204 1.17437 0.81401 0.75363 0.53589 0.82954 0.93198 0.86612 0.14977 0.22632 0.11569 1.17437 0.81398 0.75401 0.55308 0.83152 0.90932 0.88622 0.15613 0.06485 0.22042 1.17437 0.81396 0.75276 0.54857 0.93744 0.76673 0.92080 0.12653 0.21472 0.10684 1.17438 0.81395 0.75621 0.54980 0.91271 0.75387 0.95396 0.03422 0.21770 0.21128 1.17452 0.81376 0.80130 0.28353 0.79542 0.87267 0.81223 0.13843 0.12961 0.13729 1.17435 0.81406 0.75195 0.50271 0.84751 0.89549 0.89044 0.17478 -0.03851 0.20275 1.17435 0.81405 0.75206 0.51025 0.83574 0.93828 0.85844 0.11906 0.18759 0.03348 1.17438 0.81398 0.75440 0.61348 0.82336 0.90384 0.86896 0.12200 0.00335 0.07491 1.17438 0.81412 0.75589 0.51579 0.91312 0.76368 0.94546 -0.02974 0.22900 0.14135 1.17438 0.81411 0.75607 0.51879 0.93200 0.75913 0.93112 0.09806 0.22939 0.02332 1.17440 0.81412 0.75735 0.52886 0.93837 0.75527 0.92149 0.13020 0.23059 -0.01554 0.50807 0.25699 0.50189 0.24163 0.51783 0.23244 0.51102 0.20465 0.51618 0.22559 0.51124 0.20555 0.51534 0.23407 0.51454 0.23212 0.51790 0.24536 0.51722 0.24118 0.51781 0.24323 0.47324 0.14508 0.46915 0.14713 4.5468 2.9094 -3.5994 6.4880 -157.9714 -140.5848 -160.9845 -8.1210 -9.5402 -6.6874 -4.7911 12.5954 -7.8043 -8.1210 -9.5402 -6.6874 313.1056 -16.2524 3.2080 23.8073 2.7043 12.5362 46.2835 19.6009 14.9246 29.2283 -11911.3083 -1660.8156 -1866.4746 -425.6402 -606.2338 -167.4246 -117.4686 -479.7381 85.6291 -2410.0124 -2269.9983 -604.7780 -20.5599 -112.4746 -84.2633 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 0 359.71889999999973 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.641737 0.000000 7.238347 2.712555 0.000000 7.351721 4.522939 4.789991 0.000000 8.548134 4.881152 6.440650 3.136042 0.000000 10.199851 5.010617 6.701934 3.311915 2.323692 0.000000 6.178802 4.251154 2.834041 2.833720 5.503002 5.788210 0.000000 6.903937 2.846937 2.393164 2.396912 4.459944 4.704652 1.527083 0.000000 4.648884 5.002167 3.452702 3.511215 5.815317 6.625816 1.529934 2.541925 0.000000 7.441052 3.240631 3.767379 1.282927 3.132285 3.322635 2.559459 1.473758 3.398645 0.000000 8.971619 1.828711 4.134400 3.677399 3.259504 3.304255 4.601347 3.082101 5.366477 2.564554 0.000000 8.427623 2.794946 4.376527 2.383582 2.388741 2.463550 3.942960 2.575790 4.713024 1.487875 1.372253 0.000000 7.373547 1.819852 1.392938 3.652756 5.096774 5.327870 2.513766 1.372633 3.336059 2.500009 2.840832 2.983694 0.000000 10.154575 2.749004 5.380723 4.945313 3.666244 3.583007 6.087941 4.567240 6.809847 3.961010 1.486755 2.563510 4.197856 0.000000 4.110658 5.483572 3.449998 4.887337 6.985115 7.889011 2.562637 3.499543 1.417547 4.602537 6.211100 5.793791 3.838995 7.608037 0.000000 4.112829 5.721505 4.674208 3.321544 5.323436 6.445950 2.561471 3.285457 1.419708 3.583514 5.692354 4.830676 4.275772 7.058389 2.441647 0.000000 10.318189 3.152424 5.788714 6.039157 4.503357 4.876277 6.903230 5.397989 7.428677 4.997539 2.523588 3.702623 4.795493 1.422894 8.037448 7.683430 0.000000 11.317817 3.919107 6.476317 5.416578 3.965949 3.174628 6.932140 5.456117 7.799482 4.634665 2.526910 3.197547 5.255401 1.423175 8.721729 7.988442 2.454488 0.000000 9.108018 4.211279 5.866482 2.683691 1.391380 1.248158 5.038022 3.875621 5.707170 2.489099 2.505078 1.512379 4.476809 3.044810 6.915365 5.502633 4.221353 3.153857 0.000000 2.796655 6.531466 4.654766 5.841823 7.636545 8.838174 3.868232 4.720379 2.465613 5.660723 7.198931 6.779098 5.037026 8.524906 1.413931 2.831190 8.815968 9.699372 7.792304 0.000000 2.799543 6.731881 5.627582 4.599137 6.138098 7.565306 3.865387 4.560394 2.464338 4.859397 6.750622 5.967900 5.377799 8.032082 2.827952 1.412766 8.489745 9.038258 6.558221 2.461012 0.000000 1.829512 7.069104 5.595369 5.697792 7.242218 8.671737 4.349291 5.127176 2.819373 5.741093 7.414766 6.829863 5.673740 8.695583 2.425445 2.427200 9.006147 9.820845 7.612909 1.407137 1.408049 0.000000 11.581407 4.472256 7.127411 7.281523 5.401401 5.638425 8.297007 6.784124 8.831244 6.306027 3.818632 4.929943 6.175136 2.458744 9.435125 9.040913 1.410098 2.831065 5.181689 10.179786 9.810536 10.337284 0.000000 12.478112 5.037663 7.692719 6.776014 4.964536 4.258723 8.320430 6.829381 9.144191 6.022981 3.818611 4.563145 6.535891 2.454956 10.022212 9.301098 2.823259 1.411028 4.359199 10.951243 10.288025 11.052459 2.445797 0.000000 12.604165 5.269556 7.981709 7.603529 5.603858 5.386174 8.928378 7.405927 9.607375 6.743986 4.327726 5.283023 6.932427 2.841087 10.346260 9.776074 2.447901 2.452621 5.242656 11.173195 10.641092 11.291186 1.414443 1.413904 0.000000 6.635777 4.457798 2.497004 3.806993 6.471855 6.564237 1.102773 2.159207 2.167723 3.412684 5.141586 4.682851 2.666818 6.603359 2.662821 3.441878 7.380922 7.448904 5.886441 4.065685 4.615998 4.837192 8.765985 8.822186 9.413327 0.000000 6.632659 4.936256 3.830379 2.397836 5.421116 5.482810 1.104027 2.124955 2.165994 2.593190 4.962348 4.062486 3.340005 6.425788 3.374162 2.741151 7.398199 7.086073 4.901290 4.566259 4.115067 4.834008 8.756340 8.494856 9.245471 1.795841 0.000000 4.968965 5.333591 2.921949 5.409482 7.575979 8.275759 2.763389 3.638620 2.177422 4.954789 6.337116 6.088938 3.679524 7.719829 1.095674 3.435716 8.122364 8.841996 7.347871 2.172348 3.923617 3.418461 9.512281 10.130947 10.436293 2.428625 3.682222 0.000000 4.976256 5.758268 5.116776 2.526053 4.586272 5.628351 2.754425 3.259255 2.175518 3.112808 5.399723 4.342604 4.450387 6.726416 3.432893 1.095516 7.488253 7.507774 4.773009 3.926698 2.176775 3.423186 8.805383 8.822579 9.407863 3.781963 2.575033 4.338930 0.000000 9.567024 2.881805 5.285956 6.087699 4.771481 5.496092 6.603659 5.164276 6.959879 4.987329 2.736205 3.902088 4.438512 2.184243 7.416150 7.252814 1.095905 3.448140 4.646883 8.100305 7.947718 8.330592 2.174298 3.919025 3.439628 7.055811 7.230752 7.489844 7.200147 0.000000 11.412798 4.224205 6.541896 4.956608 3.865759 2.459054 6.660513 5.274046 7.653677 4.331843 2.744111 3.020789 5.277642 2.185175 8.685131 7.830166 3.447647 1.093931 2.790198 9.736021 8.973410 9.842396 3.924906 2.175604 3.442476 7.179417 6.658665 8.818212 7.253708 4.355099 0.000000 2.922849 7.135742 5.098604 6.884062 8.616807 9.829727 4.749383 5.575890 3.459586 6.620190 7.983695 7.686404 5.701361 9.270134 2.188000 3.925071 9.454145 10.498309 8.766701 1.093928 3.448688 2.176540 10.795621 11.717771 11.858369 4.764392 5.508320 2.514080 5.020585 8.664421 10.590735 0.000000 2.927969 7.456636 6.607288 4.946764 6.146815 7.728919 4.745159 5.335074 3.457899 5.378821 7.258196 6.388109 6.226265 8.456204 3.921852 2.184927 8.910133 9.397778 6.750255 3.448786 1.093931 2.177726 10.172786 10.602185 10.958846 5.580070 4.839821 5.017512 2.518279 8.410025 9.324621 4.346630 0.000000 11.859000 5.108008 7.649444 8.150292 6.214045 6.667662 9.007668 7.521927 9.426800 7.148383 4.694221 5.832595 6.817685 3.448474 9.913062 9.637783 2.172259 3.926244 6.135688 10.561229 10.299203 10.727709 1.095201 3.440067 2.180805 9.453750 9.547921 9.974707 9.483583 2.498379 5.020102 11.100092 10.655190 0.000000 13.382885 5.967571 8.564488 7.337887 5.536948 4.498436 9.045937 7.594140 9.944442 6.702273 4.694229 5.277694 7.389273 3.443740 10.889787 10.071742 3.918392 2.169456 4.873790 11.855660 11.100883 11.931354 3.439956 1.095166 2.180040 9.544593 9.118880 11.003530 9.516237 5.014182 2.495979 12.654800 11.380674 4.347996 0.000000 13.589510 6.314889 9.023720 8.659174 6.529413 6.288854 10.023668 8.500889 10.692185 7.827978 5.423140 6.359796 8.006868 3.936508 11.415652 10.840740 3.440450 3.444314 6.230063 12.217644 11.675940 12.321006 2.180787 2.180775 1.095422 10.501345 10.335658 11.500054 10.464039 4.343943 4.345847 12.885085 11.964064 2.514194 2.513974 0.000000 7.837002 2.652169 0.990693 5.618926 6.959611 7.203474 3.822938 3.242660 4.372134 4.503996 4.346101 4.864023 2.006130 5.400069 4.214954 5.563249 5.619812 6.534983 6.375796 5.298438 6.429459 6.293849 6.880717 7.641812 7.798676 3.445915 4.807633 3.594430 6.026683 5.058829 6.720730 5.601753 7.402629 7.310056 8.544597 8.794738 0.000000 9.153772 5.827258 7.401496 3.722261 0.996702 2.410666 6.297146 5.343167 6.597401 3.951332 4.137737 3.259398 6.051044 4.365094 7.814922 5.981794 5.199292 4.403982 1.962242 8.421812 6.738653 7.922754 5.925929 5.245739 5.949901 7.287431 6.091852 8.452343 5.145995 5.567462 4.213121 9.425895 6.615729 6.740100 5.660005 6.782784 7.937714 0.000000 0.3575758 0.0879301 0.0844357 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= 267 267 267 267 267 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 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= 17020 NPrTT= 86467 LenC2= 13777 LenP2D= 42293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 266 266 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1888.74341297259 -1887.76015931870 0.983253653892 -1888.77926306285 -1.019103744158 -1889.19039720400 -0.411134141144 -1889.29371190199 -0.103314697990 -1889.31440038208 -0.020688480094 -1889.32096900024 -0.006568618160 -1889.32234111817 -0.001372117929 -1889.32247783048 -0.000136712312 -1889.32249138897 -0.000013558483 -1889.32239897308 0.000092415885 -1889.32239832660 0.000000646480 -1889.32239938717 -0.000001060565 -1889.32239955707 -0.000000169903 -1889.32239959304 -0.000000035968 -1889.32239959529 -0.000000002251 -1889.32239959544 -0.000000000153 -1889.32239959555 -0.000000000107 -1889.32239959553 0.000000000015 -1889.32239960 19 1.883609795684e+03 -9.130765763123e+03 3.015590309222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78885586e+00 1.14465073e+00 -1.41609978e+00 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 17 16 8 8 8 8 6 6 6 6 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 1 1 -0.029052272 -0.025230086 -0.025435540 0.013521329 0.022921419 -0.022366476 -0.013834254 0.028602713 -0.016146532 -0.038623529 -0.046915074 0.064177454 -0.015999948 -0.017888576 -0.015979223 0.043603889 0.002963682 0.053095170 -0.004960150 0.015448751 0.016213933 -0.004900388 -0.013883090 0.017358902 0.001940926 0.005476943 0.006198717 0.040956795 0.042793579 -0.059542797 0.013241416 -0.000908162 -0.006882521 -0.016850321 -0.005711468 0.017093499 0.003098790 -0.007811679 0.004390586 -0.001585764 -0.004933000 0.004749722 0.000292866 0.005118870 -0.002025376 0.004014973 -0.004957129 0.007657561 -0.003492149 0.001574266 -0.007116206 -0.000338600 0.000245642 0.011717151 -0.026860380 -0.001353303 -0.034854328 -0.001259478 0.004782809 -0.004918981 0.000243913 -0.005793633 0.002179154 0.013660214 0.011219639 0.012005440 0.001567256 -0.001291242 -0.010713820 0.008135891 -0.001159358 0.006863850 0.010945993 -0.002458519 -0.003497611 0.001406776 -0.005076699 -0.002871273 0.003916132 -0.001738702 -0.007412182 0.000676197 0.003881357 -0.000108906 -0.000465044 0.000682683 0.000439705 -0.002974128 0.000546639 -0.001174817 -0.000186318 0.000923025 -0.000838078 -0.002332017 0.000617546 -0.003042625 -0.001209201 -0.003013837 0.000104586 0.000592881 -0.000737668 -0.003657800 0.002338196 -0.000083856 0.002154979 0.003418066 -0.000732233 -0.001286165 -0.003391674 -0.001243860 0.002412260 0.000743117 0.005121610 0.001058587 0.064177454 0.016371468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1889.34748673774 -1889.34751515125 -0.000028413512 -1889.34751475744 0.000000393810 -1889.34751529649 -0.000000539050 -1889.34751532472 -0.000000028227 -1889.34751534327 -0.000000018556 -1889.34751534415 -0.000000000880 -1889.34751534422 -0.000000000067 -1889.34751534424 -0.000000000018 -1889.34751534 9 1.882032226132e+03 -9.030921764745e+03 2.966584319408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V -100.694190 -88.155418 -18.843545 -18.819964 -18.779603 -18.746953 -10.055723 -10.029967 -9.997852 -9.993076 -9.960017 -9.955239 -9.951414 -9.940870 -9.933451 -9.930476 -9.929869 -9.929227 -9.927906 -9.919370 -9.914548 -9.912702 -9.910748 -9.910228 -9.905185 -9.173228 -7.757289 -6.998886 -6.985311 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1.148527 1.164208 1.169813 1.178658 1.201510 1.220110 1.241056 1.266786 1.322165 1.360817 1.403487 1.468345 1.470486 1.639021 1.683414 1.709279 1.773556 5.078437 5.117691 5.271017 5.883303 5.914402 5.919020 7.503293 8.808005 22.240450 22.333559 22.410134 22.481363 22.508940 22.528495 22.531101 22.554312 22.570322 22.596011 22.626614 22.646833 22.653742 22.674032 22.695359 22.705788 22.747359 22.753380 22.783847 41.451265 41.470354 41.530048 41.583705 191.779055 217.708628 137.016909 121.095616 29.116527 29.115748 29.116716 29.116976 15.956343 15.955564 15.954845 15.953661 15.956720 15.951599 15.954154 15.953432 15.954478 15.955830 15.955834 15.954245 15.955672 15.955880 15.954863 15.954784 15.955734 15.954884 15.954456 21.398050 18.391673 20.479172 20.497435 20.497433 17.451026 17.460436 17.471118 2.512992 2.589757 2.852827 2.564344 1.713849 1.838537 1.654093 1.900454 1.993704 2.069461 1.671846 1.626177 1.613678 1.937187 1.825585 1.741567 1.904221 1.588337 1.624082 1.458499 1.667418 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6PZ 18 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97449 1.01056 1.08614 0.92840 1.79315 1.79790 1.79657 0.22839 0.22776 0.22811 0.79747 0.86078 0.84113 0.79688 0.87495 0.86121 0.74108 1.22728 0.97888 1.00559 1.09286 0.84170 1.79270 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0.20699 0.51379 0.23553 0.51095 0.20054 0.51223 0.23746 0.51173 0.23553 0.51505 0.25034 0.51467 0.24630 0.51499 0.24765 0.47601 0.14279 0.47156 0.14358 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 Cl S O O O O C C C C 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 H H -0.071753 0.220562 -0.390272 -0.246377 -0.380205 -0.221306 -0.675119 0.410017 0.477796 0.043240 -0.451591 0.348639 -0.321251 0.399379 -0.393893 -0.369832 -0.361724 -0.385383 0.057873 -0.214690 -0.217917 -0.103968 -0.225296 -0.234078 -0.231211 0.232159 0.261525 0.242585 0.282799 0.250678 0.288502 0.250312 0.252735 0.234614 0.239026 0.237367 0.381203 0.384854 0.00000 2.09342072e+00 1.17392702e+00 -1.47633768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3209 2.9838 -3.7525 7.1622 -158.5788 -141.3599 -162.7079 -11.5185 -10.9825 -8.4714 -4.3632 12.8557 -8.4924 -11.5185 -10.9825 -8.4714 384.3036 -19.1583 6.9340 23.5678 5.3117 20.9303 57.7791 19.8187 20.7550 25.3881 -13156.0791 -1573.6911 -1972.9201 -483.2712 -736.9255 -128.1504 -72.3117 -574.8477 132.6559 -2555.2641 -2497.6377 -575.8158 -37.2213 -102.0748 -75.6671 0 -1889.3475153 7.811E-9 1.393E-5 -3.2439558,9.5578641,-6.3139083,-8.5636941,-8.1652079,-6.2982899 C01 [X(C19H13Cl1O4S1)] 2.0934207 1.173927 -1.4763377 @ -0.000011361 -0.000006954 -0.000014721 -0.000026893 0.000000319 0.000027655 0.000043798 -0.000020119 0.000035662 -0.000003594 -0.000006600 0.000014665 0.000014273 0.000029005 0.000026856 0.000002136 0.000005734 -0.000002164 0.000010905 -0.000023335 -0.000009790 -0.000018934 -0.000007227 0.000009403 -0.000006081 0.000011919 -0.000011368 0.000002474 0.000008419 -0.000012327 0.000028358 -0.000010058 -0.000001206 -0.000014203 0.000003872 0.000005327 -0.000004343 0.000039449 -0.000065015 -0.000017189 0.000012004 0.000007064 0.000005214 0.000006468 0.000004549 0.000009534 -0.000007114 0.000004157 0.000009086 0.000004677 -0.000003445 0.000001502 -0.000002539 -0.000000167 -0.000010426 -0.000050552 -0.000017500 -0.000009405 -0.000002247 -0.000009761 -0.000004266 -0.000012159 -0.000005455 0.000017118 0.000016339 0.000008462 -0.000007498 0.000004741 -0.000002180 0.000002168 0.000000635 0.000005502 0.000008433 -0.000002203 0.000003925 -0.000001916 0.000002839 0.000009167 -0.000006664 0.000008684 0.000003033 0.000001935 0.000001285 0.000001644 -0.000001379 -0.000000349 -0.000001374 0.000001283 -0.000000241 -0.000001236 0.000000446 -0.000002155 0.000003896 0.000000394 0.000001296 -0.000002417 0.000000211 0.000000313 -0.000005439 0.000002362 0.000002918 0.000000682 -0.000000675 -0.000001326 0.000004200 0.000001700 0.000002795 0.000001581 -0.000010885 -0.000009103 0.000000830 -0.000007621 0.000000571 -0.000012693 359.71889999999973 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209200 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H13ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.71889999999973 0 1 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30245.inp" -scrdir="/scratch/" chk=000209200-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 000209200 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 35 32 16 16 16 16 12 12 12 12 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 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000117 0.000034 0.084927 0.027805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.9576525905 292 676 292 96 96 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 0 359.71889999999973 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.641737 0.000000 7.238347 2.712555 0.000000 7.351722 4.522940 4.789990 0.000000 8.548135 4.881152 6.440650 3.136043 0.000000 10.199851 5.010617 6.701934 3.311916 2.323692 0.000000 6.178803 4.251155 2.834041 2.833720 5.503003 5.788210 0.000000 6.903937 2.846937 2.393164 2.396913 4.459945 4.704652 1.527083 0.000000 4.648884 5.002168 3.452702 3.511214 5.815317 6.625816 1.529935 2.541925 0.000000 7.441052 3.240632 3.767379 1.282926 3.132285 3.322635 2.559459 1.473759 3.398645 0.000000 8.971620 1.828711 4.134400 3.677399 3.259503 3.304255 4.601348 3.082102 5.366477 2.564554 0.000000 8.427624 2.794946 4.376527 2.383583 2.388741 2.463550 3.942960 2.575791 4.713024 1.487875 1.372253 0.000000 7.373547 1.819853 1.392938 3.652756 5.096774 5.327870 2.513766 1.372633 3.336059 2.500009 2.840832 2.983694 0.000000 10.154575 2.749004 5.380722 4.945314 3.666243 3.583007 6.087941 4.567240 6.809847 3.961010 1.486755 2.563509 4.197857 0.000000 4.110659 5.483573 3.449998 4.887337 6.985116 7.889011 2.562636 3.499543 1.417548 4.602537 6.211101 5.793792 3.838995 7.608038 0.000000 4.112829 5.721506 4.674208 3.321544 5.323437 6.445951 2.561471 3.285457 1.419707 3.583514 5.692355 4.830676 4.275772 7.058389 2.441647 0.000000 10.318189 3.152423 5.788714 6.039157 4.503356 4.876277 6.903230 5.397989 7.428677 4.997539 2.523588 3.702622 4.795493 1.422893 8.037448 7.683431 0.000000 11.317818 3.919107 6.476317 5.416579 3.965948 3.174628 6.932140 5.456118 7.799483 4.634665 2.526910 3.197547 5.255401 1.423176 8.721729 7.988443 2.454488 0.000000 9.108018 4.211280 5.866482 2.683692 1.391380 1.248157 5.038022 3.875622 5.707170 2.489099 2.505077 1.512379 4.476810 3.044810 6.915366 5.502633 4.221353 3.153858 0.000000 2.796656 6.531466 4.654766 5.841823 7.636545 8.838174 3.868232 4.720379 2.465613 5.660723 7.198932 6.779098 5.037026 8.524906 1.413931 2.831190 8.815968 9.699372 7.792305 0.000000 2.799544 6.731881 5.627582 4.599137 6.138098 7.565305 3.865387 4.560394 2.464338 4.859397 6.750622 5.967900 5.377799 8.032082 2.827952 1.412766 8.489744 9.038258 6.558221 2.461012 0.000000 1.829512 7.069105 5.595369 5.697792 7.242219 8.671738 4.349292 5.127176 2.819373 5.741094 7.414766 6.829863 5.673740 8.695583 2.425445 2.427200 9.006147 9.820846 7.612910 1.407136 1.408049 0.000000 11.581407 4.472255 7.127410 7.281524 5.401401 5.638425 8.297007 6.784124 8.831244 6.306027 3.818632 4.929942 6.175136 2.458743 9.435125 9.040914 1.410098 2.831065 5.181689 10.179786 9.810535 10.337285 0.000000 12.478112 5.037662 7.692718 6.776015 4.964535 4.258723 8.320431 6.829381 9.144191 6.022981 3.818611 4.563144 6.535891 2.454956 10.022212 9.301098 2.823258 1.411028 4.359199 10.951244 10.288025 11.052459 2.445796 0.000000 12.604165 5.269555 7.981709 7.603529 5.603858 5.386174 8.928378 7.405927 9.607375 6.743986 4.327725 5.283023 6.932427 2.841086 10.346261 9.776075 2.447901 2.452621 5.242656 11.173196 10.641092 11.291186 1.414443 1.413903 0.000000 6.635777 4.457798 2.497004 3.806992 6.471855 6.564237 1.102773 2.159207 2.167723 3.412684 5.141586 4.682851 2.666818 6.603360 2.662820 3.441877 7.380921 7.448905 5.886442 4.065685 4.615998 4.837192 8.765984 8.822186 9.413327 0.000000 6.632659 4.936256 3.830380 2.397835 5.421116 5.482810 1.104028 2.124955 2.165994 2.593190 4.962348 4.062486 3.340005 6.425788 3.374162 2.741151 7.398199 7.086073 4.901290 4.566259 4.115067 4.834009 8.756340 8.494856 9.245471 1.795842 0.000000 4.968966 5.333591 2.921948 5.409482 7.575979 8.275759 2.763389 3.638619 2.177422 4.954789 6.337116 6.088937 3.679523 7.719828 1.095674 3.435716 8.122363 8.841996 7.347871 2.172349 3.923617 3.418461 9.512280 10.130947 10.436292 2.428625 3.682222 0.000000 4.976256 5.758268 5.116775 2.526053 4.586272 5.628351 2.754424 3.259255 2.175517 3.112808 5.399723 4.342604 4.450387 6.726416 3.432892 1.095516 7.488253 7.507774 4.773010 3.926698 2.176775 3.423186 8.805383 8.822579 9.407863 3.781962 2.575033 4.338929 0.000000 9.567025 2.881805 5.285956 6.087700 4.771481 5.496093 6.603660 5.164277 6.959880 4.987330 2.736206 3.902088 4.438512 2.184244 7.416151 7.252815 1.095905 3.448141 4.646884 8.100306 7.947719 8.330593 2.174297 3.919024 3.439628 7.055811 7.230752 7.489844 7.200148 0.000000 11.412798 4.224205 6.541896 4.956609 3.865759 2.459054 6.660513 5.274046 7.653677 4.331843 2.744111 3.020789 5.277643 2.185175 8.685132 7.830167 3.447647 1.093931 2.790197 9.736022 8.973410 9.842396 3.924905 2.175604 3.442476 7.179417 6.658665 8.818212 7.253709 4.355099 0.000000 2.922849 7.135742 5.098603 6.884061 8.616807 9.829727 4.749383 5.575889 3.459586 6.620190 7.983695 7.686404 5.701361 9.270133 2.187999 3.925071 9.454145 10.498309 8.766701 1.093927 3.448688 2.176539 10.795621 11.717770 11.858368 4.764391 5.508320 2.514080 5.020584 8.664421 10.590735 0.000000 2.927970 7.456636 6.607288 4.946764 6.146815 7.728918 4.745159 5.335073 3.457898 5.378821 7.258196 6.388109 6.226264 8.456204 3.921852 2.184926 8.910132 9.397778 6.750255 3.448786 1.093931 2.177727 10.172785 10.602185 10.958846 5.580070 4.839820 5.017512 2.518279 8.410026 9.324621 4.346629 0.000000 11.859000 5.108007 7.649443 8.150292 6.214044 6.667661 9.007668 7.521927 9.426800 7.148383 4.694221 5.832594 6.817685 3.448474 9.913062 9.637784 2.172259 3.926244 6.135688 10.561229 10.299203 10.727709 1.095201 3.440066 2.180806 9.453750 9.547921 9.974707 9.483583 2.498379 5.020101 11.100091 10.655189 0.000000 13.382885 5.967571 8.564488 7.337887 5.536947 4.498436 9.045937 7.594140 9.944442 6.702273 4.694229 5.277694 7.389273 3.443740 10.889787 10.071743 3.918392 2.169456 4.873790 11.855660 11.100883 11.931354 3.439956 1.095167 2.180040 9.544593 9.118880 11.003529 9.516237 5.014182 2.495979 12.654800 11.380674 4.347996 0.000000 13.589510 6.314888 9.023720 8.659175 6.529413 6.288855 10.023668 8.500889 10.692185 7.827979 5.423140 6.359796 8.006868 3.936508 11.415652 10.840741 3.440450 3.444314 6.230063 12.217644 11.675940 12.321006 2.180787 2.180775 1.095422 10.501345 10.335658 11.500054 10.464039 4.343942 4.345846 12.885085 11.964064 2.514194 2.513974 0.000000 7.837003 2.652168 0.990693 5.618926 6.959610 7.203473 3.822938 3.242660 4.372134 4.503996 4.346101 4.864023 2.006130 5.400069 4.214954 5.563249 5.619812 6.534983 6.375796 5.298438 6.429459 6.293849 6.880716 7.641812 7.798675 3.445915 4.807633 3.594430 6.026683 5.058829 6.720730 5.601753 7.402629 7.310056 8.544597 8.794738 0.000000 9.153772 5.827258 7.401496 3.722261 0.996702 2.410666 6.297146 5.343167 6.597400 3.951331 4.137737 3.259398 6.051044 4.365094 7.814922 5.981794 5.199292 4.403982 1.962242 8.421812 6.738652 7.922754 5.925929 5.245740 5.949902 7.287430 6.091851 8.452342 5.145995 5.567463 4.213121 9.425895 6.615728 6.740100 5.660006 6.782785 7.937714 0.000000 C19H13ClO4S 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 0 359.71889999999973 AuxInfo=1/0/N:25,23,24,17,18,15,16,20,21,7,9,14,22,8,12,10,11,19,13,1,4,5,6,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:38ClSOO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s2;s10s11;s2s3s8;s11;s9;s9;s14;s14;s5s6s12;s15;s16;s1s20s21;s17;s18;s23s24;s7;s7;s15;s16;s17;s18;s20;s21;s23;s24;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3575758 0.0879301 0.0844357 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= 17020 NPrTT= 86467 LenC2= 13777 LenP2D= 42293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 266 266 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1888.77014616781 -1886.90247946186 1.867666705950 -1888.61342245403 -1.710942992167 -1889.20450753294 -0.591085078910 -1889.28530783919 -0.080800306245 -1889.33653954848 -0.051231709294 -1889.34400402570 -0.007464477221 -1889.34709166241 -0.003087636711 -1889.34738797356 -0.000296311153 -1889.34742233512 -0.000034361559 -1889.34742747684 -0.000005141717 -1889.34758681431 -0.000159337466 -1889.34758721697 -0.000000402667 -1889.34758699875 0.000000218221 -1889.34758752500 -0.000000526242 -1889.34758757748 -0.000000052483 -1889.34758758228 -0.000000004802 -1889.34758758257 -0.000000000287 -1889.34758758268 -0.000000000109 -1889.34758758263 0.000000000045 -1889.34758758 20 1.882031725854e+03 -9.030920398807e+03 2.966583432779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855161. IVT= 278398 IEndB= 278398 NGot= 939524096 MDV= 24245668 LenX= 24245668 LenY= 24159963 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= 42778 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588330. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 7.41D+02 1.48D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 4.11D+02 2.51D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.82D+00 1.03D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.95D-03 2.78D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 102 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.71D-07 3.80D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.72D-11 7.24D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 9.78D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 588 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.742 5.065 230.405 7.007 -10.792 184.630 555.194 0.075 586.980 2.063 -66.071 371.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4506.100S 2017-11-12T14:42:21.000+01:00 -100.69420 -88.15542 -18.84355 -18.81996 -18.77960 -18.74696 -10.05573 -10.02999 -9.99787 -9.99309 -9.96002 -9.95525 -9.95143 -9.94089 -9.93346 -9.93049 -9.92988 -9.92924 -9.92792 -9.91937 -9.91455 -9.91270 -9.91076 -9.91023 -9.90518 -9.17323 -7.75729 -6.99889 -6.98531 -6.98501 -5.78014 -5.77462 -5.76763 -1.02871 -1.02313 -0.94891 -0.94294 -0.82690 -0.80217 -0.79536 -0.76527 -0.74836 -0.72725 -0.70765 -0.69829 -0.68164 -0.67817 -0.63137 -0.61517 -0.60757 -0.57403 -0.56784 -0.55597 -0.54236 -0.52333 -0.51397 -0.49287 -0.48962 -0.46858 -0.45178 -0.44249 -0.42886 -0.42376 -0.42078 -0.41197 -0.40719 -0.40295 -0.39699 -0.39334 -0.38819 -0.38031 -0.37062 -0.36997 -0.36152 -0.35594 -0.34875 -0.34747 -0.34342 -0.33638 -0.33163 -0.32712 -0.32491 -0.31661 -0.31096 -0.30360 -0.28363 -0.27699 -0.26494 -0.26070 -0.25094 -0.24952 -0.23415 -0.23064 -0.22177 -0.21252 -0.20737 -0.10900 -0.07902 -0.07505 -0.06026 -0.04874 -0.04560 -0.04208 -0.03397 -0.00735 -0.00189 0.02756 0.03414 0.05176 0.07917 0.08163 0.08827 0.09689 0.10909 0.11396 0.12407 0.13165 0.13624 0.13833 0.14454 0.14850 0.15179 0.15807 0.16138 0.17353 0.17500 0.17819 0.19005 0.19162 0.19795 0.21034 0.21384 0.22171 0.22407 0.23246 0.24604 0.24765 0.25237 0.25790 0.27254 0.28235 0.28537 0.29660 0.29711 0.30391 0.30824 0.31050 0.31703 0.32198 0.32689 0.33387 0.33645 0.34111 0.34599 0.34864 0.34943 0.35644 0.35911 0.36503 0.36642 0.37028 0.37781 0.37982 0.38265 0.39087 0.39426 0.39960 0.40107 0.40550 0.41470 0.41895 0.42615 0.44017 0.44299 0.44685 0.45062 0.45528 0.46280 0.46900 0.48037 0.48856 0.49648 0.50774 0.51642 0.52180 0.52925 0.53181 0.54114 0.55024 0.56801 0.57205 0.58526 0.59252 0.59748 0.60294 0.60645 0.61851 0.62323 0.62757 0.63562 0.63817 0.65325 0.66793 0.67608 0.68946 0.69712 0.70503 0.71982 0.72284 0.73886 0.75479 0.76457 0.77021 0.78846 0.79419 0.80338 0.82128 0.82983 0.83758 0.85363 0.86388 0.88428 0.88844 0.89295 0.90730 0.91205 0.92592 0.93186 0.96192 0.96754 0.98733 1.00388 1.01362 1.02574 1.04124 1.06060 1.06866 1.08999 1.10398 1.11018 1.11652 1.14751 1.14851 1.16419 1.16980 1.17868 1.20152 1.22011 1.24102 1.26681 1.32215 1.36081 1.40350 1.46832 1.47048 1.63900 1.68341 1.70928 1.77353 5.07844 5.11768 5.27102 5.88325 5.91438 5.91900 7.50328 8.80799 22.24044 22.33356 22.41012 22.48135 22.50893 22.52849 22.53109 22.55430 22.57032 22.59600 22.62661 22.64682 22.65373 22.67402 22.69536 22.70577 22.74735 22.75337 22.78385 41.45126 41.47034 41.53005 41.58370 191.77905 217.70862 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 Cl S O O O O C C C C 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 H H -0.071687 0.220691 -0.390291 -0.246324 -0.380172 -0.221294 -0.675148 0.409960 0.477657 0.043221 -0.451746 0.348504 -0.321227 0.399101 -0.393751 -0.369673 -0.361645 -0.385126 0.057916 -0.214585 -0.217887 -0.104159 -0.225238 -0.234126 -0.231187 0.232192 0.261565 0.242536 0.282748 0.250676 0.288430 0.250264 0.252732 0.234593 0.239048 0.237369 0.381202 0.384863 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 25 Cl S O O O O C C C C C C C C C C C C C C C C C C C -0.071687 0.220691 -0.009089 -0.246324 0.004691 -0.221294 -0.181391 0.409960 0.477657 0.043221 -0.451746 0.348504 -0.321227 0.399101 -0.151215 -0.086925 -0.110970 -0.096697 0.057916 0.035678 0.034845 -0.104159 0.009356 0.004922 0.006182 0.00000 1.97378253e+00 -1.92715322e+00 5.75086332e-01 3.43742206e+02 5.06501421e+00 2.30404846e+02 7.00672793e+00 -1.07923974e+01 1.84629806e+02 -3.1076 -0.0003 0.0011 0.0013 3.1939 8.3259 17.1017 18.8861 36.4486 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 16.9575 18.5678 36.4176 44.6608 49.4637 53.8403 72.3356 87.2210 103.3576 126.2017 138.3952 147.8246 183.3814 204.0224 223.0172 235.4727 265.3568 280.2402 286.8209 289.0380 312.1068 344.4139 387.4789 394.6674 403.2196 409.5843 420.0304 450.9434 467.7969 491.0588 517.9075 529.2774 545.3010 570.0028 595.3704 609.4104 617.2348 624.4497 627.1243 650.6013 667.9901 701.9088 721.1775 756.6603 765.7975 770.1779 799.9697 831.8094 841.2639 851.0842 856.8825 865.6279 924.2991 937.2322 941.5029 956.1611 977.7277 983.6096 987.5347 1000.1927 1003.3708 1030.2073 1047.5654 1070.3141 1090.3201 1095.6464 1110.0193 1161.9015 1175.0863 1177.5420 1184.6688 1199.9874 1204.4386 1229.2077 1233.3057 1296.3135 1303.6398 1306.0123 1325.0758 1344.5432 1374.4543 1377.6262 1397.8687 1433.6869 1452.9283 1474.8235 1476.4602 1502.6384 1577.5876 1584.6852 1587.3129 1597.4228 1607.2380 1633.3012 1650.5931 3022.0947 3086.9830 3130.9810 3138.7937 3139.0664 3144.8503 3151.2965 3163.6909 3167.2720 3170.7970 3174.2811 3501.4638 3559.7316 9.4650 6.6968 4.6183 7.6587 7.4932 5.0439 6.8077 6.9180 8.3430 9.6886 7.2881 6.6283 7.9559 2.1945 2.2030 6.0900 6.8203 5.8827 5.4045 8.5778 8.0557 7.1719 2.7993 5.5730 2.8551 2.9696 6.5638 6.5809 5.3753 5.2103 4.4226 4.6341 3.1740 5.1157 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