Gaussian 09 GINC-KIMIK2133 CBGUSER 000074294 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.6911095999998 0 1 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7341.inp" -scrdir="/scratch/" chk=000074294.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 000074294 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 32 19 19 19 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 2 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 (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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 19 10 12 22 22 22 7 8 9 11 23 24 10 13 12 15 16 19 25 26 18 14 27 17 22 20 28 17 29 30 21 31 32 33 21 34 35 1.7786 1.7817 1.7815 1.3658 1.3658 1.3646 1.4686 1.4181 1.4179 1.528 1.0967 1.0985 1.409 1.4121 1.409 1.4121 1.4062 1.5274 1.0938 1.0956 1.4063 1.3976 1.0852 1.3867 1.4919 1.3976 1.0843 1.391 1.0882 1.086 1.3908 1.0883 1.0941 1.0942 1.3865 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 8 6 6 6 11 11 23 6 6 10 6 6 12 2 2 8 7 7 7 19 19 25 2 2 9 8 8 14 13 13 17 9 9 20 10 10 17 14 14 16 12 12 21 1 1 1 11 11 32 15 15 21 18 18 20 3 3 3 4 4 5 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 8 9 9 11 23 24 23 24 24 10 13 13 12 15 15 8 16 16 19 25 26 25 26 26 9 18 18 14 27 27 17 22 22 20 28 28 17 29 29 16 30 30 21 31 31 11 32 33 32 33 33 21 34 34 20 35 35 4 5 14 5 14 14 101.8231 117.4125 117.4188 125.0902 110.7386 110.5633 110.6982 111.6524 110.0134 102.9368 121.0203 121.9726 116.986 121.0176 121.9742 116.987 122.4185 116.7689 120.7918 114.8697 111.9068 110.5904 107.3508 107.806 103.6249 122.426 116.7703 120.7831 121.9823 121.7537 116.2575 119.9873 120.0147 119.9974 121.9804 122.658 115.3274 120.7411 120.8192 118.4397 119.5002 121.3768 119.123 120.7414 120.83 118.4285 112.1009 107.6213 107.6703 110.398 110.6307 108.274 119.9856 119.9436 120.0693 119.5107 120.2105 120.2788 105.124 105.58 113.6138 105.581 113.5703 112.6037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 13 13 6 6 10 10 6 6 15 15 6 6 12 12 2 2 8 8 7 7 7 25 25 25 26 26 26 2 2 9 9 8 8 27 27 13 13 22 22 13 13 13 17 17 17 9 9 28 28 10 10 29 29 12 12 31 31 15 15 34 34 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 10 10 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 14 14 14 14 17 17 17 17 22 22 22 22 22 22 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 8 16 9 18 11 23 24 11 23 24 10 13 10 13 12 15 12 15 19 25 26 19 25 26 19 25 26 2 16 2 16 14 27 14 27 2 18 2 18 20 28 20 28 17 29 17 29 1 32 33 1 32 33 1 32 33 21 31 21 31 17 22 17 22 16 30 16 30 3 4 5 3 4 5 21 34 21 34 14 30 14 30 20 35 20 35 18 35 18 35 -18.5625 163.0836 18.5488 -163.0953 -90.4789 33.8145 147.2271 86.4644 -149.2422 -35.8295 -162.3204 19.4011 20.9959 -157.2827 162.3045 -19.4227 -21.012 157.2608 -177.5642 -54.8335 60.1464 58.7661 -178.5032 -63.5233 -54.8714 67.8594 -177.1608 2.0861 -179.6248 -179.5527 -1.2636 179.3918 -1.5739 1.0474 -179.9184 -2.0562 179.6524 179.588 1.2966 -179.4141 2.8144 -1.0751 -178.8467 179.1189 -0.8786 0.7365 -179.261 -58.6967 -178.6696 61.4981 176.157 56.1841 -63.6482 65.0839 -54.8891 -174.7213 -179.1439 0.8601 -0.7592 179.2448 -0.277 179.4346 -179.3613 0.3503 -0.3057 179.8032 179.9826 0.0915 -179.7084 -59.6158 60.3227 0.0032 120.0958 -119.9658 0.2883 -179.2613 178.2128 -1.3369 0.0782 179.9718 -179.9241 -0.0306 -0.0731 -179.9923 179.923 0.0038 0.3063 -179.7746 179.8554 -0.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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= 13861 NPrTT= 69877 LenC2= 11799 LenP2D= 36956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00401 0.00729 0.00901 0.01389 0.01395 0.01625 0.01671 0.01757 0.01772 0.01878 0.01979 0.01988 0.02054 0.02067 0.02095 0.02106 0.02177 0.02191 0.02196 0.02224 0.02239 0.02530 0.03144 0.03603 0.04796 0.04938 0.05353 0.05656 0.05786 0.08492 0.09836 0.10426 0.10681 0.12247 0.14060 0.15320 0.15566 0.15995 0.15999 0.15999 0.16003 0.16011 0.16055 0.16134 0.19382 0.20986 0.22025 0.22152 0.22524 0.22634 0.22861 0.23162 0.23758 0.23932 0.24275 0.24606 0.24982 0.25003 0.25034 0.25260 0.26888 0.27089 0.28395 0.29739 0.30286 0.33263 0.33908 0.34129 0.34213 0.34323 0.34411 0.34453 0.34620 0.35013 0.35023 0.35252 0.35316 0.35356 0.35584 0.35981 0.36612 0.40044 0.40996 0.41399 0.41464 0.42352 0.43373 0.43945 0.45326 0.45610 0.46198 0.46496 0.47342 0.47545 0.49033 0.50943 0.51897 0.59316 RFO step: Lambda=-3.66505758D-08. 1 2 0.00094492 0.00000060 0.00000043 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.59175 3.44769 3.46301 2.66922 2.69065 2.69445 2.79766 2.69476 2.70450 2.93731 2.08632 2.08793 2.70047 2.68426 2.69129 2.69083 2.66025 2.88731 2.09394 2.08656 2.66088 2.67348 2.06364 2.66021 2.83426 2.66765 2.06293 2.66490 2.06849 2.06441 2.67033 2.06995 2.07786 2.08191 2.66333 2.06966 2.06765 1.72650 2.05707 2.06550 2.14311 2.00683 1.88780 1.88767 1.90361 1.91764 1.85404 2.12656 2.11270 2.04373 2.12737 2.11537 2.04037 2.11285 2.04843 2.11778 1.96786 1.92616 1.92940 1.87673 1.91052 1.84867 2.11110 2.04641 2.12237 2.11236 2.10969 2.06106 2.11601 2.05931 2.10779 2.12120 2.10084 2.06114 2.11124 2.07820 2.09346 2.06407 2.11016 2.10892 2.10418 2.07884 2.09993 1.93058 1.82774 1.83156 1.95971 1.97669 1.92745 2.10433 2.07901 2.09977 2.07293 2.09831 2.11193 1.85499 1.85355 1.97470 1.83284 1.96962 1.96710 -0.51220 2.72551 0.50639 -2.72098 -1.46346 0.66853 2.66960 1.48395 -2.66725 -0.66617 -2.91226 0.20819 0.43276 -2.72998 2.90733 -0.22046 -0.43861 2.71678 2.98762 -1.19658 0.84274 0.86418 2.96318 -1.28069 -1.16151 0.93748 2.97680 0.12551 -3.11603 -2.99574 0.04591 -3.13203 -0.00419 -0.01061 3.11722 -0.11367 3.11748 3.01469 -0.03735 3.13032 -0.00953 0.00186 -3.13798 2.99766 -0.11827 -0.04754 3.11972 -1.15021 3.09815 0.90025 3.00582 0.97099 -1.22691 1.00517 -1.02966 3.05563 -3.01054 0.10770 0.04467 -3.12027 -0.02408 3.13056 3.13090 0.00235 0.02357 -3.12662 -3.13143 0.00157 3.12257 -1.05347 1.01920 -0.00605 2.10110 -2.10941 0.02683 -3.12748 -3.11647 0.01240 0.01179 -3.12120 3.12750 -0.00550 -0.01489 3.12167 -3.13285 0.00371 -0.02018 3.12648 3.13429 -0.00223 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 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 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-0.00003 0.00007 -0.00004 0.00000 -0.00003 0.00000 0.00008 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00002 0.00005 -0.00006 0.00006 0.00003 0.00068 0.00052 -0.00074 -0.00054 -0.00029 -0.00014 -0.00007 0.00000 0.00016 0.00022 -0.00008 0.00003 -0.00038 -0.00027 0.00001 -0.00009 0.00032 0.00021 0.00164 0.00168 0.00161 0.00144 0.00148 0.00141 0.00148 0.00152 0.00145 -0.00021 -0.00005 -0.00032 -0.00016 0.00002 0.00008 0.00013 0.00019 0.00034 0.00013 0.00044 0.00023 -0.00007 -0.00012 -0.00017 -0.00022 0.00027 0.00014 0.00009 -0.00003 -0.00060 -0.00060 -0.00063 -0.00054 -0.00055 -0.00057 -0.00053 -0.00054 -0.00056 -0.00034 -0.00020 -0.00013 0.00001 -0.00003 -0.00012 -0.00008 -0.00018 -0.00004 -0.00007 0.00005 0.00002 -0.00042 -0.00044 -0.00046 -0.00051 -0.00053 -0.00055 0.00001 0.00008 0.00006 0.00013 0.00001 0.00004 0.00014 0.00017 -0.00004 -0.00005 -0.00018 -0.00019 0.00010 0.00011 0.00003 0.00004 3.59171 3.44765 3.46304 2.66926 2.69069 2.69442 2.79760 2.69464 2.70443 2.93736 2.08628 2.08790 2.70038 2.68426 2.69117 2.69088 2.66029 2.88737 2.09388 2.08653 2.66092 2.67346 2.06365 2.66024 2.83407 2.66758 2.06294 2.66482 2.06847 2.06440 2.67027 2.06993 2.07782 2.08188 2.66333 2.06964 2.06764 1.72659 2.05709 2.06546 2.14319 2.00671 1.88796 1.88768 1.90370 1.91752 1.85402 2.12663 2.11269 2.04369 2.12745 2.11532 2.04033 2.11298 2.04829 2.11781 1.96786 1.92607 1.92946 1.87681 1.91051 1.84863 2.11120 2.04629 2.12241 2.11244 2.10969 2.06098 2.11592 2.05938 2.10781 2.12123 2.10086 2.06110 2.11122 2.07824 2.09344 2.06411 2.11013 2.10891 2.10416 2.07891 2.09989 1.93058 1.82771 1.83157 1.95979 1.97663 1.92746 2.10431 2.07902 2.09978 2.07296 2.09829 2.11193 1.85491 1.85353 1.97475 1.83278 1.96969 1.96713 -0.51152 2.72602 0.50565 -2.72152 -1.46375 0.66839 2.66953 1.48395 -2.66709 -0.66595 -2.91234 0.20822 0.43238 -2.73025 2.90734 -0.22055 -0.43830 2.71699 2.98925 -1.19489 0.84435 0.86562 2.96466 -1.27928 -1.16003 0.93901 2.97825 0.12529 -3.11608 -2.99606 0.04575 -3.13201 -0.00412 -0.01048 3.11741 -0.11333 3.11760 3.01512 -0.03712 3.13025 -0.00965 0.00170 -3.13820 2.99793 -0.11813 -0.04744 3.11968 -1.15080 3.09754 0.89962 3.00528 0.97044 -1.22748 1.00465 -1.03020 3.05507 -3.01089 0.10750 0.04454 -3.12026 -0.02410 3.13044 3.13082 0.00217 0.02353 -3.12669 -3.13138 0.00159 3.12214 -1.05392 1.01874 -0.00656 2.10056 -2.10996 0.02684 -3.12740 -3.11641 0.01253 0.01180 -3.12117 3.12764 -0.00533 -0.01493 3.12162 -3.13303 0.00352 -0.02008 3.12659 3.13431 -0.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.005570 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.246890e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 19 10 12 22 22 22 7 8 9 11 23 24 10 13 12 15 16 19 25 26 18 14 27 17 22 20 28 17 29 30 21 31 32 33 21 34 35 1.9007 1.8244 1.8325 1.4125 1.4238 1.4258 1.4805 1.426 1.4312 1.5544 1.104 1.1049 1.429 1.4204 1.4242 1.4239 1.4077 1.5279 1.1081 1.1042 1.4081 1.4147 1.092 1.4077 1.4998 1.4117 1.0917 1.4102 1.0946 1.0924 1.4131 1.0954 1.0996 1.1017 1.4094 1.0952 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 8 6 6 6 11 11 23 6 6 10 6 6 12 2 2 8 7 7 7 19 19 25 2 2 9 8 8 14 13 13 17 9 9 20 10 10 17 14 14 16 12 12 21 1 1 1 11 11 32 15 15 21 18 18 20 3 3 3 4 4 5 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 8 9 9 11 23 24 23 24 24 10 13 13 12 15 15 8 16 16 19 25 26 25 26 26 9 18 18 14 27 27 17 22 22 20 28 28 17 29 29 16 30 30 21 31 31 11 32 33 32 33 33 21 34 34 20 35 35 4 5 14 5 14 14 98.9213 117.8617 118.3446 122.7913 114.9827 108.1632 108.1558 109.069 109.8725 106.2288 121.8432 121.049 117.0974 121.8895 121.2017 116.9044 121.0576 117.3665 121.34 112.7498 110.3607 110.5467 107.5287 109.4649 105.9209 120.9573 117.2509 121.603 121.0292 120.8761 118.0902 121.2384 117.9898 120.7675 121.5358 120.3694 118.0947 120.9651 119.0722 119.9464 118.2625 120.9032 120.8324 120.5609 119.1085 120.317 110.6138 104.7218 104.9409 112.2831 113.2562 110.435 120.5694 119.1184 120.3082 118.7704 120.2242 121.0048 106.2833 106.2007 113.1417 105.0141 112.8511 112.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 13 13 6 6 10 10 6 6 15 15 6 6 12 12 2 2 8 8 7 7 7 25 25 25 26 26 26 2 2 9 9 8 8 27 27 13 13 22 22 13 13 13 17 17 17 9 9 28 28 10 10 29 29 12 12 31 31 15 15 34 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 10 10 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 14 14 14 14 17 17 17 17 22 22 22 22 22 22 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 8 16 9 18 11 23 24 11 23 24 10 13 10 13 12 15 12 15 19 25 26 19 25 26 19 25 26 2 16 2 16 14 27 14 27 2 18 2 18 20 28 20 28 17 29 17 29 1 32 33 1 32 33 1 32 33 21 31 21 31 17 22 17 22 16 30 16 30 3 4 5 3 4 5 21 34 21 34 14 30 14 30 20 35 20 35 18 35 18 -29.3467 156.16 29.0141 -155.9009 -83.85 38.3038 152.957 85.0241 -152.8222 -38.1689 -166.8602 11.9283 24.7951 -156.4163 166.5779 -12.6313 -25.1307 155.66 171.1778 -68.5587 48.2856 49.5141 169.7776 -73.3781 -66.5496 53.7139 170.5583 7.1911 -178.5354 -171.643 2.6305 -179.4519 -0.2402 -0.6079 178.6038 -6.5127 178.6182 172.7288 -2.1402 179.3539 -0.546 0.1069 -179.7931 171.7532 -6.7764 -2.7236 178.7467 -65.9019 177.5107 51.5804 172.221 55.6336 -70.2967 57.5923 -58.9951 175.0746 -172.4915 6.1706 2.5597 -178.7783 -1.3796 179.3677 179.3874 0.1347 1.3505 -179.1423 -179.4175 0.0897 178.9098 -60.3597 58.3958 -0.3466 120.3839 -120.8606 1.5375 -179.1916 -178.5604 0.7105 0.6758 -178.8318 179.1927 -0.3149 -0.8531 178.8585 -179.499 0.2126 -1.1565 179.1343 179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.6911095999998 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.586732 0.000000 6.870714 6.712512 0.000000 5.021204 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22407 0.97360 1.01227 1.08097 0.92153 1.78999 1.80227 1.79650 0.22823 0.22748 0.22787 0.76296 0.91558 0.84366 0.67215 0.96831 0.81589 0.74103 1.22736 0.97787 1.00638 1.08210 0.85934 1.78949 1.79815 1.80948 0.21158 0.21058 0.20905 0.59507 0.70242 0.84272 0.25110 0.53985 0.87463 1.13097 0.86127 1.02854 0.89896 1.24807 1.28004 1.40941 0.38751 0.40739 0.49800 1.13098 0.86127 1.02828 0.90437 1.38707 1.30137 1.24648 0.47782 0.42187 0.38759 1.13097 0.86128 1.02795 0.90459 1.41731 1.31383 1.20475 0.49571 0.43043 0.36187 1.15903 0.83119 0.80323 0.75039 0.94931 0.97067 1.19620 0.02794 0.14172 0.41812 1.17425 0.81421 0.73150 0.66504 0.97599 0.77569 0.91033 0.26353 0.04145 0.12270 1.17431 0.81394 0.76151 0.26466 0.87716 0.89666 0.82586 -0.17003 -0.21512 0.17353 1.17431 0.81397 0.76237 0.27135 0.83524 0.93452 0.82931 -0.02361 -0.29753 0.15970 1.17430 0.81386 0.73927 0.69398 0.87804 0.92043 0.82466 0.06365 0.05363 0.26037 1.17423 0.81419 0.72529 0.59684 0.94254 0.85425 0.89325 0.25270 0.01849 0.12784 1.17428 0.81388 0.73698 0.68725 0.90871 0.87864 0.84343 0.09644 -0.00547 0.25451 1.17424 0.81392 0.74482 0.56042 0.90465 0.95663 0.79890 0.03100 0.20719 0.24757 1.17421 0.81397 0.75203 0.39071 0.88010 0.93999 0.84269 -0.09141 -0.20355 0.22470 1.17429 0.81406 0.74987 0.50660 0.91633 0.93322 0.80295 -0.00221 0.17296 0.25413 1.17432 0.81404 0.75076 0.52806 0.91010 0.94807 0.78099 -0.02936 0.16524 0.22622 1.17431 0.81402 0.74992 0.56141 0.94595 0.92977 0.77082 0.13637 0.11147 0.22985 1.17433 0.81406 0.75229 0.52524 0.90107 0.95128 0.78323 -0.01177 0.17304 0.21937 1.17430 0.81415 0.72578 0.77935 0.82456 0.92493 0.90245 0.13036 0.14707 0.21985 1.17436 0.81408 0.75346 0.52612 0.92092 0.93664 0.77358 0.08741 0.05258 0.23714 1.17435 0.81414 0.75425 0.50844 0.93549 0.92097 0.78198 0.14603 -0.02657 0.23200 1.17469 0.81371 0.81904 0.28342 0.90033 0.73999 0.71721 0.11341 0.11354 0.08546 0.51448 0.20545 0.51651 0.23044 0.51740 0.22986 0.51741 0.21817 0.51759 0.20675 0.52252 0.23840 0.51645 0.22923 0.51523 0.21148 0.51741 0.23387 0.51425 0.20614 0.51459 0.22709 0.51990 0.24327 0.51944 0.23991 -5.1987 -0.5813 -0.8099 5.2934 -148.0877 -131.8991 -146.1762 11.5040 2.7555 4.1638 -6.0334 10.1552 -4.1219 11.5040 2.7555 4.1638 -111.4464 88.4957 -23.2592 -19.4302 34.5645 -17.5028 17.6432 9.5408 -30.6755 2.3829 -6456.6226 -4179.1832 -392.7226 130.3153 106.5484 353.9092 135.7561 -19.0397 29.1318 -1685.3899 -1222.4601 -776.7986 11.1109 -6.8092 66.4677 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 0 330.6911095999998 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.508575 0.000000 6.179278 6.805205 0.000000 4.297139 6.740495 2.269412 0.000000 4.482560 6.833790 2.269799 2.261014 0.000000 4.558201 3.147068 6.178985 5.298276 5.287787 0.000000 3.311612 4.591137 6.483147 5.156005 5.252902 1.480460 0.000000 4.807354 2.839151 4.898972 4.338860 4.332082 1.426003 2.489676 0.000000 5.752668 2.841038 7.375008 6.686631 6.516325 1.431157 2.500369 2.508435 0.000000 6.200554 1.824441 5.049376 5.006914 5.022766 2.495168 3.811651 1.429025 3.000274 0.000000 2.826990 5.637259 6.626073 5.388834 4.939285 2.559602 1.554359 3.324558 3.346029 4.685768 0.000000 7.032054 1.832547 7.692510 7.329434 7.175185 2.495989 3.815273 3.001896 1.424167 2.779168 4.700116 0.000000 4.041556 4.129937 3.726218 3.006907 2.989194 2.478026 2.864021 1.420449 3.770769 2.430845 3.325072 4.406785 0.000000 4.973287 4.616259 2.431005 2.436262 2.435874 3.774735 4.273538 2.467986 4.952766 2.801313 4.651517 5.317814 1.414747 0.000000 5.975548 4.136182 8.532397 7.698182 7.405317 2.487410 2.886304 3.772423 1.423925 4.406655 3.364083 2.427155 4.864540 6.144572 0.000000 6.837721 2.769759 4.186644 4.692674 4.700104 3.783389 4.954956 2.473154 4.389419 1.407744 5.689407 4.071239 2.809494 2.418752 5.779360 0.000000 6.331517 4.098547 2.776520 3.532563 3.535563 4.303168 5.160775 2.877176 5.221028 2.452195 5.696318 5.202033 2.459439 1.407721 6.546381 1.410205 0.000000 8.222616 2.775597 9.006695 8.726661 8.466870 3.787323 4.964802 4.391479 2.472376 4.068589 5.716238 1.408076 5.781165 6.665931 2.807637 5.246896 6.458697 0.000000 1.900674 7.035595 7.193971 5.631568 5.351758 3.898543 2.566572 4.602932 4.738251 6.018831 1.527899 6.130455 4.310119 5.534054 4.584769 6.935275 6.749178 7.122799 0.000000 7.343805 4.632186 9.747694 9.046061 8.680385 3.784582 4.292106 4.957701 2.474479 5.322287 4.690714 2.807506 6.147150 7.354147 1.411662 6.669948 7.595264 2.429031 5.852381 0.000000 8.371937 4.106158 9.969011 9.514145 9.162049 4.304523 5.170184 5.219560 2.873384 5.198197 5.727457 2.450069 6.544258 7.589102 2.450065 6.456725 7.568164 1.413079 7.018336 1.409372 0.000000 4.833586 6.113822 1.412492 1.423832 1.425844 4.975229 5.132549 3.819262 6.249737 4.300547 5.248009 6.753140 2.498529 1.499828 7.327292 3.806035 2.528101 8.104961 5.794832 8.601997 8.954944 0.000000 2.780862 4.942539 5.932267 4.350669 4.842010 2.104677 1.104032 2.611412 3.362783 3.945235 2.180875 4.527228 2.584438 3.888209 3.927899 4.901820 4.897643 5.778382 2.728471 5.319018 6.120353 4.576977 0.000000 3.831226 4.948486 7.523030 6.093358 6.332697 2.105216 1.104886 3.354887 2.623084 4.527429 2.191891 3.950734 3.906715 5.301586 2.612042 5.773456 6.114239 4.914750 2.873007 3.910833 4.910552 6.178226 1.766771 0.000000 3.796172 5.784975 7.491172 6.421785 5.775001 2.905304 2.200530 3.871232 3.209450 5.091858 1.108063 4.551883 4.138129 5.454281 2.828963 6.190597 6.364782 5.342256 2.140582 3.993114 5.128404 6.153299 3.097443 2.498522 0.000000 2.973663 5.575604 5.800899 4.813653 4.010621 2.759271 2.199979 3.064881 3.664637 4.373500 1.104158 4.856790 2.785184 3.956122 3.942767 5.178673 5.028911 5.939960 2.162864 5.236345 6.115631 4.468140 2.615804 3.104661 1.765841 0.000000 2.966836 5.021747 4.047379 2.829464 2.799960 2.731207 2.518026 2.191412 4.107248 3.436162 2.690771 5.015764 1.092033 2.156143 4.959383 3.900782 3.430170 6.360738 3.398279 6.325803 6.936744 2.657467 2.086558 3.580767 3.665410 2.176033 0.000000 5.279816 5.023336 8.624880 7.583137 7.278298 2.731894 2.537764 4.097891 2.188845 5.007345 2.722469 3.429034 4.946298 6.311438 1.091658 6.348331 6.927098 3.898747 3.726983 2.153128 3.423373 7.332782 3.603617 2.121794 2.080290 3.506523 4.797749 0.000000 7.928751 2.860214 4.833403 5.607712 5.620994 4.655600 5.924338 3.455072 5.036348 2.162723 6.698340 4.425956 3.903964 3.416111 6.425469 1.094596 2.174378 5.414131 7.987610 7.151634 6.729486 4.697532 5.915175 6.671574 7.123777 6.202931 4.995362 7.111053 0.000000 7.131683 4.945844 2.419429 3.795182 3.800247 5.395601 6.223115 3.969614 6.289422 3.443999 6.700486 6.185046 3.451473 2.180539 7.619506 2.182034 1.092441 7.387252 7.689311 8.636732 8.545036 2.758502 5.902776 7.186264 7.384011 5.970523 4.329057 8.009915 2.516551 0.000000 9.173883 2.863289 9.396743 9.311850 9.069565 4.658163 5.932110 5.037696 3.453924 4.421345 6.722411 2.164054 6.426966 7.146096 3.902870 5.413139 6.729684 1.095371 8.154896 3.427687 2.181579 8.622848 6.673273 5.926527 6.385641 6.865711 7.122406 4.994075 5.357164 7.562503 0.000000 2.425650 7.825769 7.602914 6.172767 5.566848 4.739868 3.533513 5.377235 5.478735 6.766233 2.194893 6.853009 4.999762 6.125654 5.205459 7.618282 7.360786 7.768508 1.099555 6.374404 7.575533 6.249011 3.770582 3.860142 2.475838 2.525204 4.072821 4.306855 8.667441 8.251725 8.803763 0.000000 2.430236 7.366838 8.060983 6.356821 6.334431 4.240494 2.801788 5.153509 4.936081 6.547165 2.208503 6.354212 5.034687 6.320619 4.594498 7.571729 7.493551 7.260675 1.101699 5.783479 7.029585 6.651398 2.965768 2.676318 2.587333 3.104961 4.175689 3.636818 8.600009 8.468585 8.321591 1.807942 0.000000 7.725138 5.726021 10.635788 9.840517 9.422035 4.653210 4.903512 5.901870 3.455900 6.371041 5.108031 3.902522 7.006776 8.264365 2.167252 7.720891 8.592576 3.428075 6.083579 1.095217 2.178016 9.443329 5.950204 4.390159 4.271090 5.749638 7.065221 2.458743 8.229670 9.642186 4.343584 6.498489 5.897446 0.000000 9.410793 4.950001 10.990813 10.596248 10.200784 5.398660 6.236340 6.288324 3.967514 6.179155 6.738341 3.440551 7.618639 8.630639 3.446369 7.382885 8.543347 2.179577 7.991160 2.184530 1.094153 10.007957 7.195640 5.920343 6.063980 7.133705 8.022252 4.328328 7.558748 9.488159 2.516787 8.497860 7.959952 2.525696 0.000000 0.3144679 0.1683659 0.1152346 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= 250 250 250 250 250 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 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= 13861 NPrTT= 69877 LenC2= 11788 LenP2D= 36804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1828.17990933072 -1828.22379879283 -0.043889462111 -1828.49129313827 -0.267494345436 -1828.47534462007 0.015948518193 -1828.56484393646 -0.089499316387 -1828.56813677516 -0.003292838699 -1828.56832771924 -0.000190944079 -1828.56842511973 -0.000097400495 -1828.56843119537 -0.000006075642 -1828.56864148263 -0.000210287251 -1828.56864183766 -0.000000355030 -1828.56864161712 0.000000220532 -1828.56864212960 -0.000000512478 -1828.56864214384 -0.000000014243 -1828.56864214450 -0.000000000654 -1828.56864214462 -0.000000000121 -1828.56864214463 -0.000000000007 -1828.56864214 17 1.822933579446e+03 -8.452084673801e+03 2.730219063857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04532132e+00 -2.28704662e-01 -3.18620491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 16 9 9 9 7 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 0.033588404 -0.007637159 0.023669809 -0.003209832 0.023885176 0.011282463 0.025318084 0.034031687 -0.003177863 0.007438588 -0.028616944 0.036931639 -0.000852969 -0.027650233 -0.040369485 0.004077266 -0.006403482 0.013480441 -0.002864260 -0.003605747 -0.002003793 -0.004422443 -0.004196001 -0.004944822 0.005304833 0.001847980 -0.004063855 0.008962489 0.008414558 -0.003185443 0.010684259 -0.011384566 -0.006421824 -0.013079754 -0.001352396 -0.005187144 0.000158573 -0.013291199 0.001894480 0.002343395 0.000989789 0.002556934 -0.000792484 -0.010904783 0.002662797 -0.008367031 0.002358560 -0.000080594 0.009684370 0.014091305 -0.000393222 0.006797752 0.009067728 0.001051623 -0.030990901 0.007266828 -0.019415749 -0.001917016 -0.008267294 0.000281869 -0.015261917 0.004517308 -0.002889061 -0.024032060 0.014458713 0.004154236 0.007296470 0.002318579 -0.001363230 -0.008271260 0.001453406 0.000323893 -0.008651193 0.001255005 -0.001774284 0.006515730 0.003906676 -0.001609115 -0.003365406 -0.006042685 0.000221813 0.006511740 -0.004107157 0.000556415 -0.003958205 0.003899481 0.000107103 0.004832572 0.001684527 -0.000375277 0.002318587 0.005869175 0.000632917 0.000919994 -0.002116204 -0.004067782 -0.004225927 -0.003282894 0.003545002 -0.002876781 -0.005098663 -0.001135533 -0.005613666 0.002640923 -0.000895356 0.040369485 0.011496103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1828.59013031812 -1828.59014329012 -0.000012972000 -1828.59014315987 0.000000130254 -1828.59014342569 -0.000000265821 -1828.59014344095 -0.000000015264 -1828.59014344302 -0.000000002073 -1828.59014344342 -0.000000000395 -1828.59014344357 -0.000000000152 -1828.59014344347 0.000000000100 -1828.59014344 9 1.821597184159e+03 -8.429215077288e+03 2.719791739695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 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 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 -100.697987 -88.114522 -24.302568 -24.294061 -24.293963 -14.060456 -10.147411 -9.981078 -9.975202 -9.974500 -9.962004 -9.958861 -9.954445 -9.946571 -9.932525 -9.931537 -9.930429 -9.929201 -9.924303 -9.923911 -9.921752 -9.917903 -9.176592 -7.716266 -7.002188 -6.989007 -6.988471 -5.739326 -5.734595 -5.725301 -1.181069 -1.107901 -1.099352 -0.907660 -0.812669 -0.800981 -0.786803 -0.760458 -0.720903 -0.718449 -0.712618 -0.683058 -0.664646 -0.644711 -0.617575 -0.591688 -0.575135 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217.523578 137.017141 121.095795 37.166606 37.167053 37.167076 22.046652 15.964679 15.955801 15.956157 15.958351 15.954009 15.957974 15.954027 15.952894 15.956840 15.952550 15.954378 15.954435 15.954728 15.954424 15.955558 15.955894 21.398386 18.391849 20.480105 20.497043 20.497881 17.451711 17.459384 17.472592 3.299938 3.868870 3.884857 1.800862 1.575918 1.620283 2.118401 1.807199 2.008508 1.781690 1.702365 1.750058 2.024064 1.856010 2.188883 1.784455 1.644973 1.560680 1.429429 1.941003 1.505475 2.459485 2.708263 1.384429 1.594049 1.390547 1.154368 1.311587 1.423207 1.386246 1.507355 1.326691 1.315884 1.329422 3.015070 2.619873 2.171914 1.406729 1.466109 2.078985 2.990824 1.486731 2.204026 1.962487 2.202104 1.412650 3.479324 1.498648 1.807817 1.715175 1.372587 1.507159 2.309233 2.300009 1.267500 1.215341 1.522674 1.738194 1.713581 1.495563 1.479454 2.307390 1.733323 1.964302 2.435928 3.140300 2.342190 4.103027 1.607388 1.256319 1.661994 1.433156 1.433524 1.482261 1.426734 1.791986 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-0.08663 0.05900 0.05017 -0.06880 0.05379 0.01622 -0.04832 0.00880 -0.05557 -0.00289 0.04419 0.00470 -0.03428 -0.00070 -0.00182 -0.00129 -0.01530 0.00138 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97403 1.01234 1.08211 0.93028 1.78563 1.80234 1.79930 0.22905 0.22774 0.22809 0.70125 0.91298 0.87404 0.63823 0.98694 0.90833 0.74106 1.22732 0.97837 1.00651 1.08253 0.88224 1.78887 1.79905 1.80751 0.21195 0.21063 0.20963 0.58270 0.71053 0.81398 0.27554 0.59490 0.83953 1.13102 0.86124 1.03059 0.90916 1.23600 1.27367 1.40260 0.39596 0.42424 0.50037 1.13104 0.86124 1.03057 0.91501 1.39147 1.29911 1.21539 0.48944 0.43743 0.39495 1.13104 0.86125 1.03020 0.91543 1.41548 1.28687 1.20380 0.50375 0.43144 0.39007 1.15909 0.83114 0.80625 0.76127 0.94377 0.95760 1.19243 0.03976 0.13039 0.42187 1.17429 0.81422 0.73066 0.67564 0.97355 0.76464 0.90315 0.25718 0.04513 0.12467 1.17435 0.81396 0.76122 0.29926 0.87078 0.89195 0.81790 -0.15636 -0.21092 0.17911 1.17436 0.81400 0.76197 0.30440 0.83071 0.92596 0.82141 -0.02476 -0.27976 0.16026 1.17437 0.81389 0.73867 0.68604 0.86573 0.90420 0.81866 0.08154 0.04964 0.24289 1.17427 0.81423 0.72538 0.60875 0.92666 0.85707 0.88761 0.23129 0.04139 0.11737 1.17436 0.81391 0.73664 0.67750 0.89404 0.86287 0.83687 0.10430 0.00732 0.23245 1.17428 0.81390 0.74521 0.57745 0.89534 0.95538 0.79212 0.03105 0.19758 0.24965 1.17426 0.81400 0.75186 0.41523 0.86982 0.92937 0.83822 -0.11762 -0.20200 0.23135 1.17432 0.81408 0.74944 0.52136 0.90704 0.92523 0.80221 -0.00268 0.16885 0.25930 1.17435 0.81406 0.75175 0.53833 0.90305 0.94572 0.77475 -0.04416 0.16764 0.22891 1.17435 0.81406 0.74996 0.57498 0.93875 0.91629 0.76704 0.13920 0.10928 0.23290 1.17437 0.81407 0.75318 0.53875 0.89375 0.94652 0.77706 -0.01499 0.16824 0.21980 1.17446 0.81411 0.73114 0.78357 0.73105 0.92658 0.92187 0.11176 0.14386 0.24311 1.17440 0.81411 0.75346 0.54151 0.91241 0.92786 0.76778 0.08758 0.04164 0.23927 1.17439 0.81418 0.75354 0.52699 0.92499 0.90828 0.77948 0.14448 -0.01484 0.23730 1.17489 0.81363 0.81193 0.38233 0.86600 0.72149 0.69196 0.10979 0.10742 0.08418 0.51109 0.22124 0.51432 0.23982 0.51085 0.25504 0.51086 0.21757 0.51187 0.20227 0.51985 0.24750 0.51312 0.23445 0.51113 0.21753 0.51380 0.23949 0.51041 0.21218 0.51028 0.23102 0.51566 0.25421 0.51487 0.24834 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 S F F F N 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 -0.060532 0.237158 -0.164840 -0.165646 -0.169330 -0.243586 -0.463139 0.558750 0.511438 -0.375632 -0.384024 -0.340262 -0.431956 0.295498 -0.319151 -0.254399 -0.416810 -0.270760 -0.581513 -0.260032 -0.248793 0.236357 0.267672 0.245853 0.234109 0.271572 0.285857 0.232648 0.252427 0.271333 0.246708 0.277409 0.258697 0.230133 0.236786 0.00000 -2.30648182e+00 -3.53239293e-01 -3.58024065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8625 -0.8978 -0.9100 6.0003 -150.1884 -127.9795 -146.9752 13.9194 2.8444 2.8789 -8.4740 13.7349 -5.2608 13.9194 2.8444 2.8789 -128.4468 56.7477 -27.7829 -29.5381 43.2121 -21.6351 14.0340 5.4312 -27.2606 3.1619 -6592.2950 -3861.7371 -407.1433 303.5720 119.3486 519.5542 41.1426 -20.9043 -36.6883 -1702.3474 -1252.5187 -743.7793 -15.0649 -11.5578 122.2925 0 -1828.5901434 5.053E-9 1.908E-5 -6.3002476,10.2115307,-3.9112831,10.3487382,2.1147359,2.1403581 C01 [X(C16H13Cl1F3N1S1)] -2.3064818 -0.3532393 -0.3580241 @ 0.000009894 -0.000001375 0.000001388 0.000009683 -0.000000122 -0.000018177 0.000005908 -0.000003516 0.000005951 0.000010406 0.000005415 0.000001457 0.000003238 0.000017245 0.000035070 -0.000000766 0.000006296 -0.000023981 0.000003697 0.000038012 0.000031218 -0.000032945 0.000002413 0.000014499 0.000024146 0.000038282 0.000020861 -0.000011157 -0.000047626 0.000007441 -0.000021858 0.000001118 -0.000019304 0.000012457 -0.000060898 0.000003434 -0.000017858 0.000036195 -0.000002173 0.000052249 -0.000062512 -0.000014116 -0.000020098 0.000004098 -0.000013277 0.000029138 0.000023121 0.000005896 -0.000045952 0.000024918 0.000012426 -0.000030519 0.000010647 -0.000001211 -0.000003824 -0.000020458 -0.000017179 0.000018536 -0.000025387 -0.000006215 0.000021978 0.000017463 -0.000002219 -0.000051086 0.000018451 -0.000012375 -0.000009688 -0.000003923 -0.000000648 0.000008718 -0.000003066 -0.000009089 0.000019145 0.000012662 -0.000000010 -0.000001196 -0.000004803 0.000002966 0.000009357 -0.000002976 -0.000000579 -0.000001490 -0.000007351 -0.000007851 -0.000000057 -0.000005447 -0.000000519 -0.000005287 -0.000000017 0.000005923 -0.000006098 -0.000012437 -0.000007218 0.000003891 0.000001416 0.000014542 0.000009775 0.000007358 -0.000002963 0.000005483 0.000002215 -0.000002512 0.000002179 -0.000005409 -0.000001454 330.6911095999998 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000074294 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13ClF3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.6911095999998 0 1 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10833.inp" -scrdir="/scratch/" chk=000074294-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 000074294 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 32 19 19 19 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 2 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 (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| 0.000211 0.000050 0.101750 0.029109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.2359858375 262 604 262 88 88 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 0 330.6911095999998 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.508576 0.000000 6.179278 6.805204 0.000000 4.297140 6.740495 2.269412 0.000000 4.482560 6.833791 2.269799 2.261014 0.000000 4.558201 3.147069 6.178984 5.298276 5.287787 0.000000 3.311612 4.591137 6.483147 5.156006 5.252902 1.480460 0.000000 4.807355 2.839151 4.898972 4.338861 4.332082 1.426003 2.489676 0.000000 5.752669 2.841038 7.375008 6.686631 6.516325 1.431158 2.500370 2.508435 0.000000 6.200555 1.824441 5.049376 5.006914 5.022766 2.495168 3.811651 1.429025 3.000274 0.000000 2.826990 5.637259 6.626072 5.388834 4.939285 2.559602 1.554359 3.324558 3.346029 4.685767 0.000000 7.032054 1.832547 7.692509 7.329434 7.175185 2.495990 3.815273 3.001896 1.424167 2.779168 4.700116 0.000000 4.041556 4.129937 3.726218 3.006908 2.989194 2.478026 2.864021 1.420449 3.770769 2.430845 3.325071 4.406784 0.000000 4.973288 4.616260 2.431004 2.436262 2.435874 3.774735 4.273538 2.467986 4.952766 2.801313 4.651517 5.317814 1.414747 0.000000 5.975548 4.136182 8.532397 7.698182 7.405318 2.487411 2.886304 3.772424 1.423925 4.406655 3.364083 2.427156 4.864540 6.144572 0.000000 6.837721 2.769759 4.186644 4.692674 4.700104 3.783389 4.954956 2.473154 4.389419 1.407744 5.689406 4.071238 2.809494 2.418752 5.779360 0.000000 6.331518 4.098547 2.776520 3.532564 3.535564 4.303168 5.160775 2.877176 5.221028 2.452195 5.696317 5.202032 2.459440 1.407721 6.546381 1.410204 0.000000 8.222616 2.775598 9.006694 8.726661 8.466870 3.787323 4.964802 4.391479 2.472376 4.068589 5.716238 1.408076 5.781165 6.665932 2.807637 5.246896 6.458697 0.000000 1.900674 7.035596 7.193971 5.631568 5.351758 3.898543 2.566572 4.602932 4.738251 6.018831 1.527899 6.130456 4.310119 5.534054 4.584770 6.935275 6.749178 7.122800 0.000000 7.343805 4.632186 9.747693 9.046061 8.680384 3.784582 4.292106 4.957701 2.474478 5.322287 4.690714 2.807506 6.147150 7.354147 1.411662 6.669948 7.595264 2.429031 5.852381 0.000000 8.371937 4.106158 9.969011 9.514145 9.162049 4.304523 5.170184 5.219560 2.873384 5.198197 5.727457 2.450069 6.544257 7.589103 2.450065 6.456725 7.568163 1.413079 7.018335 1.409371 0.000000 4.833586 6.113822 1.412493 1.423832 1.425844 4.975229 5.132548 3.819262 6.249737 4.300547 5.248008 6.753140 2.498529 1.499828 7.327292 3.806035 2.528102 8.104961 5.794832 8.601997 8.954943 0.000000 2.780863 4.942539 5.932267 4.350669 4.842009 2.104676 1.104032 2.611412 3.362783 3.945235 2.180875 4.527228 2.584437 3.888208 3.927899 4.901819 4.897642 5.778382 2.728471 5.319017 6.120353 4.576976 0.000000 3.831226 4.948486 7.523030 6.093358 6.332696 2.105215 1.104885 3.354887 2.623084 4.527428 2.191891 3.950734 3.906715 5.301585 2.612042 5.773455 6.114238 4.914750 2.873007 3.910833 4.910552 6.178225 1.766771 0.000000 3.796172 5.784975 7.491171 6.421786 5.775001 2.905303 2.200529 3.871231 3.209449 5.091858 1.108063 4.551883 4.138128 5.454281 2.828962 6.190597 6.364781 5.342255 2.140582 3.993113 5.128404 6.153299 3.097443 2.498522 0.000000 2.973663 5.575604 5.800899 4.813654 4.010621 2.759271 2.199979 3.064881 3.664637 4.373501 1.104157 4.856790 2.785184 3.956122 3.942767 5.178673 5.028911 5.939960 2.162865 5.236345 6.115631 4.468140 2.615804 3.104661 1.765840 0.000000 2.966836 5.021747 4.047379 2.829464 2.799960 2.731207 2.518026 2.191413 4.107248 3.436162 2.690771 5.015764 1.092033 2.156143 4.959383 3.900782 3.430171 6.360738 3.398279 6.325803 6.936744 2.657467 2.086557 3.580766 3.665410 2.176033 0.000000 5.279816 5.023337 8.624880 7.583138 7.278298 2.731894 2.537764 4.097891 2.188846 5.007346 2.722469 3.429034 4.946298 6.311439 1.091658 6.348331 6.927098 3.898748 3.726984 2.153128 3.423373 7.332783 3.603618 2.121794 2.080290 3.506523 4.797749 0.000000 7.928751 2.860213 4.833402 5.607712 5.620994 4.655599 5.924337 3.455071 5.036347 2.162723 6.698339 4.425955 3.903964 3.416111 6.425469 1.094596 2.174378 5.414130 7.987609 7.151633 6.729485 4.697533 5.915175 6.671573 7.123776 6.202931 4.995362 7.111053 0.000000 7.131684 4.945844 2.419429 3.795183 3.800248 5.395602 6.223115 3.969614 6.289423 3.444000 6.700486 6.185045 3.451473 2.180540 7.619506 2.182034 1.092441 7.387252 7.689311 8.636732 8.545036 2.758503 5.902776 7.186264 7.384011 5.970523 4.329057 8.009915 2.516551 0.000000 9.173883 2.863289 9.396742 9.311850 9.069566 4.658164 5.932110 5.037696 3.453924 4.421345 6.722411 2.164054 6.426965 7.146096 3.902871 5.413140 6.729684 1.095371 8.154897 3.427687 2.181579 8.622848 6.673272 5.926527 6.385640 6.865711 7.122406 4.994076 5.357163 7.562503 0.000000 2.425650 7.825770 7.602915 6.172768 5.566848 4.739868 3.533513 5.377235 5.478736 6.766233 2.194894 6.853009 4.999761 6.125655 5.205459 7.618282 7.360786 7.768508 1.099555 6.374404 7.575533 6.249011 3.770582 3.860142 2.475839 2.525204 4.072821 4.306855 8.667441 8.251725 8.803764 0.000000 2.430236 7.366838 8.060983 6.356821 6.334431 4.240493 2.801788 5.153509 4.936081 6.547165 2.208503 6.354211 5.034686 6.320618 4.594497 7.571728 7.493551 7.260674 1.101699 5.783479 7.029584 6.651398 2.965768 2.676318 2.587333 3.104961 4.175688 3.636817 8.600008 8.468585 8.321591 1.807941 0.000000 7.725139 5.726022 10.635788 9.840518 9.422036 4.653211 4.903513 5.901871 3.455900 6.371041 5.108031 3.902522 7.006776 8.264365 2.167252 7.720891 8.592576 3.428075 6.083579 1.095218 2.178016 9.443330 5.950205 4.390159 4.271090 5.749638 7.065222 2.458743 8.229670 9.642186 4.343584 6.498490 5.897446 0.000000 9.410793 4.950001 10.990812 10.596248 10.200784 5.398661 6.236340 6.288324 3.967513 6.179155 6.738340 3.440551 7.618639 8.630639 3.446369 7.382885 8.543346 2.179577 7.991160 2.184529 1.094153 10.007957 7.195640 5.920343 6.063979 7.133704 8.022252 4.328328 7.558748 9.488159 2.516787 8.497860 7.959951 2.525696 0.000000 C16H13ClF3NS 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 0 330.6911095999998 AuxInfo=1/0/N:20,21,11,15,18,17,16,19,7,13,14,9,8,12,10,22,1,3,4,5,6,2/E:(18,19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClSFFFNCC3C3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s7;s2s9;s8;s13;s9;s10;s14s16;s12;s1s11;s15;s18s20;s3s4s5s14;s7;s7;s11;s11;s13;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3144679 0.1683659 0.1152346 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= 13861 NPrTT= 69877 LenC2= 11788 LenP2D= 36804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1828.22074265471 -1828.23707585507 -0.016333200354 -1828.52879095670 -0.291715101637 -1828.50264203632 0.026148920384 -1828.58516012151 -0.082518085193 -1828.59005676825 -0.004896646743 -1828.59028389501 -0.000227126760 -1828.59035242361 -0.000068528595 -1828.59036139887 -0.000008975262 -1828.59018926140 0.000172137467 -1828.59018956679 -0.000000305384 -1828.59018949954 0.000000067245 -1828.59018980486 -0.000000305317 -1828.59018982349 -0.000000018631 -1828.59018982377 -0.000000000279 -1828.59018982381 -0.000000000040 -1828.59018982389 -0.000000000082 -1828.59018982374 0.000000000154 -1828.59018982 18 1.821596921236e+03 -8.429214104993e+03 2.719791008096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628015. 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= 34453 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= 1.53D-14 1.00D-09 XBig12= 7.61D+02 1.38D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.11D+02 1.46D+00. 105 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 9.94D-01 9.38D-02. 105 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.40D-04 3.17D-03. 88 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.41D-07 2.34D-05. 17 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.50D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.07D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.926 -20.549 225.900 -11.481 8.194 104.631 589.346 -40.405 451.702 -25.268 21.092 181.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3565.500S Tue Jun 6 18:35:13 2017 -100.69800 -88.11453 -24.30257 -24.29406 -24.29396 -14.06046 -10.14741 -9.98108 -9.97521 -9.97451 -9.96202 -9.95886 -9.95446 -9.94658 -9.93252 -9.93153 -9.93043 -9.92921 -9.92431 -9.92392 -9.92176 -9.91791 -9.17661 -7.71627 -7.00220 -6.98902 -6.98848 -5.73933 -5.73460 -5.72531 -1.18107 -1.10790 -1.09935 -0.90766 -0.81267 -0.80099 -0.78681 -0.76046 -0.72091 -0.71845 -0.71262 -0.68306 -0.66465 -0.64471 -0.61758 -0.59169 -0.57514 -0.56682 -0.55618 -0.54012 -0.52124 -0.50943 -0.50746 -0.48695 -0.46775 -0.45274 -0.44790 -0.43950 -0.43476 -0.42094 -0.41360 -0.40762 -0.40497 -0.39706 -0.38415 -0.38277 -0.37819 -0.37344 -0.36703 -0.36030 -0.35431 -0.35171 -0.34739 -0.34503 -0.34175 -0.33748 -0.33653 -0.32669 -0.32155 -0.30814 -0.29715 -0.28329 -0.26593 -0.26217 -0.25153 -0.24981 -0.21775 -0.17697 -0.07864 -0.06324 -0.05474 -0.04209 -0.03398 -0.01023 0.01441 0.03605 0.04618 0.04956 0.05495 0.07969 0.08210 0.09147 0.09731 0.10027 0.10569 0.11109 0.11731 0.12032 0.12519 0.13654 0.14405 0.14647 0.15383 0.15970 0.17187 0.18188 0.18757 0.19461 0.19705 0.20991 0.21592 0.22803 0.23756 0.24101 0.24674 0.25610 0.25888 0.26277 0.27183 0.27710 0.28040 0.28867 0.29229 0.29495 0.30564 0.31668 0.32647 0.33443 0.33885 0.34009 0.34491 0.34819 0.35830 0.36261 0.36491 0.37551 0.37911 0.38077 0.38249 0.38482 0.39676 0.39718 0.40202 0.40514 0.41414 0.41725 0.42917 0.43442 0.44527 0.45167 0.45489 0.46606 0.48009 0.49662 0.50755 0.51803 0.53267 0.53333 0.56441 0.56519 0.58481 0.59905 0.60454 0.60752 0.61919 0.64767 0.65629 0.66525 0.67441 0.68908 0.69011 0.71078 0.71912 0.73941 0.74350 0.75950 0.77927 0.78600 0.80891 0.81472 0.85409 0.86502 0.87424 0.88662 0.89395 0.91636 0.93372 0.93984 0.94945 0.96210 0.96576 0.97575 0.98411 0.99578 1.00129 1.02767 1.06011 1.06489 1.07569 1.08600 1.09343 1.09985 1.11102 1.13042 1.13966 1.14392 1.15834 1.17088 1.18591 1.19583 1.23512 1.26005 1.26382 1.32203 1.36098 1.38587 1.45660 1.47019 1.59169 1.77337 1.87359 2.20096 5.10825 5.14549 5.26052 5.89685 5.91350 5.92980 7.51001 8.65174 22.23377 22.30050 22.41648 22.46473 22.52751 22.55046 22.55537 22.56728 22.58047 22.62523 22.64627 22.66209 22.68129 22.70774 22.76893 22.78107 31.54247 52.90381 52.94350 53.06972 191.78142 217.52356 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 S F F F N 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 -0.060556 0.237287 -0.164814 -0.165663 -0.169347 -0.243562 -0.462871 0.558518 0.511310 -0.375740 -0.384139 -0.340191 -0.431916 0.295329 -0.319197 -0.254203 -0.416684 -0.270762 -0.581419 -0.259965 -0.248801 0.236426 0.267586 0.245816 0.234084 0.271600 0.285785 0.232627 0.252406 0.271341 0.246732 0.277406 0.258686 0.230103 0.236786 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 Cl S F F F N C C C C C C C C C C C C C C C C -0.060556 0.237287 -0.164814 -0.165663 -0.169347 -0.243562 0.050532 0.558518 0.511310 -0.375740 0.121545 -0.340191 -0.146131 0.295329 -0.086570 -0.001797 -0.145344 -0.024030 -0.045326 -0.029862 -0.012014 0.236426 0.00000 -2.18053668e+00 8.33405643e-01 3.52208248e-01 3.10925937e+02 -2.05488640e+01 2.25899501e+02 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