Gaussian 09 GINC-KIMIK2031 CBGUSER 000298760 EM64L-G09RevD.01 18-Apr-2018 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 305.6284999999998 0 1 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5361.inp" -scrdir="/scratch/" chk=000298760.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 000298760 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 16 16 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 8 15 10 21 12 22 15 14 15 28 8 9 11 23 24 10 25 12 13 26 13 27 16 17 18 29 19 30 20 31 20 32 33 34 35 36 37 38 1.724 1.4659 1.3866 1.3909 1.4552 1.3854 1.4552 1.2115 1.4296 1.3992 1.0251 1.5007 1.4025 1.4025 1.1068 1.1078 1.397 1.0958 1.4146 1.3964 1.0898 1.4009 1.0895 1.4115 1.4074 1.3943 1.0881 1.394 1.0969 1.3975 1.0909 1.3978 1.0915 1.0954 1.0934 1.0953 1.0965 1.0935 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 14 14 15 8 8 9 2 2 2 7 7 23 7 7 10 3 3 9 7 7 13 4 4 10 11 11 12 6 6 16 2 2 5 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 22 22 22 15 21 22 15 28 28 9 11 11 7 23 24 23 24 24 10 25 25 9 12 12 13 26 26 10 13 13 12 27 27 16 17 17 5 6 6 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 116.234 113.4375 114.7263 124.6678 117.7558 117.5763 119.5701 120.2017 120.226 109.4945 100.6332 109.1297 113.8198 112.7548 110.2684 119.4918 120.961 119.5442 117.1934 122.4262 120.2394 120.5095 120.1441 119.3429 123.7436 116.1432 119.9414 119.5787 121.2431 119.178 117.1374 122.1367 120.7259 123.9733 106.6956 129.3189 119.4914 120.9399 119.5686 119.4776 120.5688 119.9535 119.1821 120.3512 120.4667 119.3018 120.2129 120.4853 119.0388 119.1402 121.8211 110.5746 109.3324 102.138 111.4239 111.7605 111.2285 111.1659 108.793 102.1256 111.2127 111.7405 111.4359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 21 21 10 10 10 22 22 12 12 12 15 15 28 28 14 14 28 28 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 25 25 3 3 9 9 7 7 26 26 4 4 10 10 6 6 17 17 6 6 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 15 15 10 10 21 21 21 12 12 22 22 22 14 14 14 14 15 15 15 15 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 23 24 5 6 9 12 33 34 35 10 13 36 37 38 16 17 16 17 2 5 2 5 2 23 24 2 23 24 10 25 10 25 13 26 13 26 3 12 3 12 4 13 4 13 12 27 12 27 11 27 11 27 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 18 -85.9278 153.9153 37.9266 -6.413 174.7533 113.9065 -70.4052 56.3419 -66.6934 175.405 -59.3194 125.4605 51.753 -71.0406 171.0575 -179.2466 0.7827 0.8908 -179.0799 178.1028 -0.6469 -2.0344 179.2159 82.577 -165.6919 -39.1223 -97.9613 13.7699 140.3395 179.6757 -0.9586 0.2141 179.5798 179.8174 0.5027 -0.7244 179.9609 176.5892 0.8017 -2.7856 -178.5731 8.0711 -176.8811 -176.3684 -1.3206 0.2047 -179.6472 179.5249 -0.327 176.2232 -3.9218 0.8096 -179.3354 -179.9882 -0.0166 -0.0171 179.9546 179.9916 0.0892 0.0219 -179.8805 -0.0113 179.9879 -179.9833 0.0159 0.0017 -179.9652 179.9047 -0.0621 -179.9765 0.0356 0.0242 -179.9636 179.9814 -0.0308 -0.0519 179.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 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= 14196 NPrTT= 72140 LenC2= 11458 LenP2D= 35786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.62D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00742 0.00868 0.00948 0.01294 0.01448 0.01505 0.01537 0.01689 0.01770 0.01888 0.01935 0.01984 0.01996 0.02026 0.02047 0.02077 0.02085 0.02090 0.02100 0.02110 0.02115 0.02119 0.02120 0.02133 0.02144 0.02147 0.03483 0.06699 0.06971 0.06983 0.10042 0.10133 0.10558 0.10670 0.11819 0.13987 0.15540 0.15868 0.15905 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16011 0.16102 0.16142 0.16888 0.18219 0.21681 0.22027 0.22410 0.22538 0.23127 0.23484 0.23760 0.24538 0.24706 0.24888 0.24988 0.25001 0.25316 0.25831 0.28037 0.30413 0.32598 0.32834 0.32930 0.33150 0.33523 0.34144 0.34203 0.34211 0.34252 0.34283 0.34420 0.34622 0.34663 0.34797 0.34854 0.34983 0.34994 0.35502 0.37547 0.37784 0.38931 0.41147 0.41538 0.41737 0.42727 0.43565 0.44154 0.44615 0.44967 0.45204 0.45626 0.45881 0.45910 0.46187 0.46616 0.48840 0.49460 0.51298 0.54874 0.92089 RFO step: Lambda=-1.25540034D-07. 1 2 3 0.00166261 0.00000136 0.00000000 0.00000078 0.00000029 0.00000029 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 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 3.44960 2.84514 2.65932 2.67434 2.80101 2.66833 2.80320 2.37567 2.68337 2.61877 1.93198 2.85552 2.67959 2.67924 2.08064 2.08547 2.66179 2.06982 2.69745 2.66609 2.07162 2.66793 2.06847 2.68516 2.68443 2.66280 2.07269 2.66683 2.06289 2.66122 2.06655 2.65954 2.06712 2.08871 2.09084 2.07963 2.08683 2.09068 2.07952 2.01618 1.99683 2.00884 2.23102 2.05122 2.00094 2.09983 2.10474 2.07856 1.94668 1.79690 1.87518 1.95278 1.95534 1.92940 2.10635 2.10531 2.07152 2.06593 2.12447 2.09233 2.10298 2.09091 2.08918 2.13691 2.06083 2.08436 2.10048 2.12162 2.06104 2.04882 2.14642 2.08795 2.17925 1.87705 2.22683 2.10558 2.09724 2.08037 2.08902 2.09026 2.10391 2.07494 2.10297 2.10528 2.09029 2.09306 2.09984 2.07998 2.08460 2.11861 1.93893 1.91965 1.83959 1.91661 1.92988 1.91797 1.93869 1.91691 1.83780 1.91714 1.93327 1.91873 -1.61050 2.57600 0.53872 -0.07309 3.07806 2.01954 -1.15425 1.01820 -1.10753 3.10906 -1.07922 2.11263 0.98587 -1.13851 3.07958 3.13923 -0.00264 -0.00383 3.13748 3.11271 -0.01898 -0.02744 3.12405 1.49362 -2.78724 -0.60921 -1.65903 0.34329 2.52132 -3.13699 0.00640 0.01550 -3.12430 3.11856 -0.00638 -0.03396 3.12429 3.13757 0.02758 -0.00579 -3.11578 0.03122 3.12190 3.14013 -0.05237 0.00902 -3.12258 3.13398 0.00238 3.12710 -0.02415 0.03420 -3.11704 3.14103 -0.00059 -0.00029 3.14127 -3.14054 0.00322 0.00077 -3.13866 -0.00016 3.14137 3.14146 -0.00020 -0.00079 -3.14148 3.13862 -0.00206 3.14015 0.00013 -0.00138 -3.14139 -3.13967 0.00034 0.00101 3.14103 0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00011 -0.00005 -0.00007 0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00006 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00007 -0.00003 0.00002 0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00003 0.00009 -0.00010 0.00000 0.00010 -0.00001 0.00000 -0.00008 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00009 0.00018 -0.00019 -0.00009 0.00007 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00006 -0.00001 -0.00001 0.00002 -0.00017 0.00011 0.00005 -0.00001 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00007 0.00004 -0.00011 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00010 -0.00006 -0.00002 0.00000 0.00056 0.00059 0.00057 -0.00006 -0.00020 0.00099 0.00067 -0.00039 -0.00032 -0.00032 -0.00063 -0.00065 0.00072 0.00081 0.00074 -0.00013 -0.00015 -0.00003 -0.00005 0.00012 -0.00003 0.00002 -0.00012 0.00069 0.00065 0.00064 0.00071 0.00067 0.00065 -0.00009 -0.00011 -0.00011 -0.00013 0.00008 0.00002 0.00009 0.00003 -0.00024 0.00008 -0.00022 0.00010 0.00027 0.00029 -0.00006 -0.00004 -0.00006 -0.00008 0.00000 -0.00002 0.00004 0.00007 0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00012 0.00001 -0.00008 -0.00002 0.00012 -0.00004 0.00010 -0.00005 -0.00011 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00007 -0.00003 -0.00006 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00016 0.00013 -0.00031 0.00003 0.00001 -0.00003 0.00014 -0.00015 0.00001 0.00019 -0.00032 0.00004 -0.00005 0.00011 0.00000 0.00000 -0.00003 0.00002 -0.00006 0.00010 -0.00004 0.00000 -0.00003 0.00003 -0.00014 0.00008 0.00006 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0.00022 -0.00005 0.00010 -0.00014 -0.00011 0.00005 0.00006 -0.00006 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00010 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00008 -0.00002 -0.00008 -0.00004 -0.00003 0.00001 -0.00003 -0.00002 -0.00007 0.00031 -0.00050 -0.00006 0.00007 -0.00001 0.00015 -0.00017 0.00002 0.00018 -0.00034 0.00009 -0.00007 0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00016 -0.00010 -0.00002 -0.00004 0.00005 -0.00030 0.00020 0.00012 -0.00004 0.00003 0.00001 0.00012 -0.00005 -0.00007 -0.00011 0.00002 0.00009 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00007 0.00000 0.00006 0.00001 -0.00005 -0.00002 0.00009 0.00011 0.00001 -0.00014 -0.00005 0.00072 0.00090 0.00101 -0.00105 -0.00121 0.00190 0.00154 -0.00137 -0.00143 -0.00133 -0.00129 -0.00150 0.00089 0.00082 0.00077 0.00005 -0.00001 -0.00005 -0.00011 -0.00016 -0.00032 -0.00006 -0.00022 0.00145 0.00110 0.00113 0.00137 0.00102 0.00106 -0.00007 -0.00027 0.00001 -0.00020 0.00007 0.00010 0.00000 0.00003 -0.00037 -0.00003 -0.00018 0.00017 0.00020 0.00040 -0.00017 0.00004 0.00002 -0.00005 -0.00001 -0.00008 0.00015 0.00021 -0.00004 0.00003 -0.00008 -0.00004 -0.00002 0.00001 0.00009 0.00011 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 3.44948 2.84505 2.65942 2.67416 2.80099 2.66854 2.80315 2.37577 2.68323 2.61866 1.93203 2.85558 2.67953 2.67922 2.08066 2.08545 2.66180 2.06979 2.69742 2.66605 2.07160 2.66783 2.06845 2.68517 2.68442 2.66276 2.07267 2.66679 2.06292 2.66119 2.06652 2.65946 2.06711 2.08863 2.09080 2.07960 2.08684 2.09065 2.07950 2.01611 1.99715 2.00833 2.23096 2.05129 2.00093 2.09998 2.10457 2.07859 1.94686 1.79656 1.87527 1.95271 1.95544 1.92941 2.10637 2.10529 2.07152 2.06587 2.12463 2.09223 2.10296 2.09087 2.08923 2.13661 2.06103 2.08448 2.10044 2.12165 2.06105 2.04894 2.14637 2.08788 2.17914 1.87707 2.22693 2.10563 2.09721 2.08035 2.08905 2.09024 2.10389 2.07491 2.10296 2.10532 2.09028 2.09304 2.09987 2.07998 2.08458 2.11863 1.93898 1.91959 1.83959 1.91667 1.92989 1.91792 1.93867 1.91700 1.83791 1.91715 1.93313 1.91868 -1.60978 2.57690 0.53973 -0.07415 3.07685 2.02144 -1.15272 1.01683 -1.10896 3.10772 -1.08051 2.11113 0.98675 -1.13769 3.08035 3.13928 -0.00265 -0.00389 3.13737 3.11255 -0.01930 -0.02750 3.12383 1.49507 -2.78614 -0.60808 -1.65766 0.34432 2.52238 -3.13706 0.00613 0.01550 -3.12449 3.11863 -0.00628 -0.03396 3.12431 3.13720 0.02755 -0.00596 -3.11561 0.03142 3.12231 3.13996 -0.05233 0.00905 -3.12262 3.13397 0.00230 3.12725 -0.02393 0.03417 -3.11701 3.14095 -0.00063 -0.00031 3.14129 -3.14045 0.00333 0.00080 -3.13861 -0.00016 3.14139 3.14142 -0.00022 -0.00081 -3.14150 3.13859 -0.00211 3.14016 0.00015 -0.00139 -3.14139 -3.13967 0.00033 0.00102 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.007246 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753061e-07 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 8 15 10 21 12 22 15 14 15 28 8 9 11 23 24 10 25 12 13 26 13 27 16 17 18 29 19 30 20 31 20 32 33 34 35 36 37 38 1.8254 1.5056 1.4072 1.4152 1.4822 1.412 1.4834 1.2571 1.42 1.3858 1.0224 1.5111 1.418 1.4178 1.101 1.1036 1.4086 1.0953 1.4274 1.4108 1.0963 1.4118 1.0946 1.4209 1.4205 1.4091 1.0968 1.4112 1.0916 1.4083 1.0936 1.4074 1.0939 1.1053 1.1064 1.1005 1.1043 1.1063 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 10 12 14 14 15 8 8 9 2 2 2 7 7 23 7 7 10 3 3 9 7 7 13 4 4 10 11 11 12 6 6 16 2 2 5 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 22 22 22 15 21 22 15 28 28 9 11 11 7 23 24 23 24 24 10 25 25 9 12 12 13 26 26 10 13 13 12 27 27 16 17 17 5 6 6 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 115.5186 114.4102 115.0979 127.8281 117.5262 114.6456 120.3114 120.5928 119.0928 111.5363 102.9548 107.4397 111.8858 112.033 110.5464 120.6851 120.6253 118.6895 118.3693 121.7233 119.8817 120.4918 119.8004 119.7009 122.436 118.0769 119.4252 120.3488 121.5601 118.0887 117.3888 122.9807 119.6305 124.862 107.5472 127.5882 120.6409 120.1629 119.1962 119.6918 119.7631 120.5449 118.8851 120.4913 120.6236 119.7645 119.9237 120.3117 119.174 119.4388 121.3872 111.0924 109.988 105.4009 109.8137 110.5742 109.8918 111.0788 109.8306 105.2984 109.8438 110.7682 109.9354 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 21 21 10 10 10 22 22 12 12 12 15 15 28 28 14 14 28 28 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 25 25 3 3 9 9 7 7 26 26 4 4 10 10 6 6 17 17 6 6 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 15 15 10 10 21 21 21 12 12 22 22 22 14 14 14 14 15 15 15 15 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 23 24 5 6 9 12 33 34 35 10 13 36 37 38 16 17 16 17 2 5 2 5 2 23 24 2 23 24 10 25 10 25 13 26 13 26 3 12 3 12 4 13 4 13 12 27 12 27 11 27 11 27 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 -92.2747 147.5939 30.8664 -4.188 176.3599 115.7114 -66.1339 58.3384 -63.4571 178.1358 -61.8347 121.0448 56.486 -65.2317 176.4471 179.8649 -0.1512 -0.2196 179.7643 178.3452 -1.0875 -1.5723 178.995 85.5783 -159.697 -34.9053 -95.0555 19.6692 144.4609 -179.7366 0.3667 0.8878 -179.0089 178.6804 -0.3654 -1.9457 179.0084 179.7697 1.58 -0.3316 -178.5213 1.7889 178.872 179.9163 -3.0007 0.517 -178.9105 179.5638 0.1363 179.1696 -1.3834 1.9597 -178.5933 179.9677 -0.0337 -0.0168 179.9818 -179.9396 0.1842 0.044 -179.8322 -0.009 179.9874 179.9924 -0.0112 -0.0453 -179.9934 179.8298 -0.1183 179.9173 0.0077 -0.079 -179.9886 -179.8898 0.0196 0.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6284999999998 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.086809 0.000000 9.856231 5.395669 0.000000 12.007106 6.343118 2.934647 0.000000 6.858455 2.295213 4.788392 6.742186 0.000000 5.923171 2.234981 6.135928 7.551002 2.360869 0.000000 9.718672 2.422635 3.667591 4.181996 3.325451 4.258299 0.000000 9.268429 1.465876 4.887485 5.682244 2.732307 3.601593 1.500705 0.000000 9.313080 3.186732 2.379494 3.727997 3.118416 4.477275 1.402534 2.509302 0.000000 10.039129 4.428905 1.390861 2.469383 4.367040 5.556706 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6.093288 7.582289 5.414498 4.057808 5.638135 3.331754 4.344179 9.798113 8.402913 10.567073 10.068318 11.510788 11.054195 11.723528 3.962439 1.100436 8.159360 8.078622 6.123091 6.483058 4.343015 9.093648 10.581465 9.674794 12.199897 11.431212 3.227203 4.925577 4.274426 1.814454 1.806975 0.000000 0.4788501 0.0851149 0.0792218 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= 237 237 237 237 237 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 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= 14196 NPrTT= 72140 LenC2= 11254 LenP2D= 35019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.05D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.29886268174 -1433.30033367935 -0.001470997613 -1433.54310151638 -0.242767837033 -1433.49683891660 0.046262599783 -1433.64839146839 -0.151552551789 -1433.65823725861 -0.009845790222 -1433.65908845453 -0.000851195920 -1433.65922577199 -0.000137317457 -1433.65923584427 -0.000010072280 -1433.65928921815 -0.000053373878 -1433.65928933043 -0.000000112288 -1433.65928964520 -0.000000314765 -1433.65928987483 -0.000000229631 -1433.65928990908 -0.000000034255 -1433.65928991099 -0.000000001904 -1433.65928991120 -0.000000000212 -1433.65928991122 -0.000000000016 -1433.65928991 17 1.428876611892e+03 -6.956516289747e+03 2.299392877208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64432752e-01 -8.39991959e-01 4.55218854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 8 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 1 1 1 0.030375560 0.036677038 0.005582108 0.011643923 -0.009261603 0.011283836 0.004626241 0.007392543 0.004816963 -0.009281632 -0.001338501 -0.003952379 -0.014846715 0.045384977 -0.045126631 0.000697802 0.011475031 -0.006211952 0.005078418 -0.007195490 -0.010376149 -0.001136570 -0.011010906 -0.006962472 0.001504827 0.002656073 -0.002082440 0.009674130 -0.002840753 0.003507819 0.000704733 -0.008257996 0.001909132 -0.000563471 -0.009516492 -0.003776985 0.000158211 -0.003676902 0.000452593 -0.009877795 -0.018007559 0.001999554 0.026667535 -0.039701609 0.049429994 -0.002464382 -0.001769135 -0.001132569 -0.010374102 0.001089563 -0.010764861 0.004702861 -0.002100482 0.006049714 0.000486563 0.004041362 -0.002255549 -0.015307404 -0.017396545 -0.003466652 0.000338777 0.011252827 0.002802630 -0.010762407 0.003564187 0.001678914 -0.006911990 0.002976446 -0.002782491 -0.000571136 -0.000406559 0.002071586 -0.001767559 -0.000393143 0.000741147 0.001881129 -0.004049556 -0.000526794 -0.002995963 -0.000351800 0.001784926 -0.003240660 0.001384456 -0.004360653 -0.000311976 -0.004691229 0.002742172 0.002849733 -0.001260821 0.003606027 0.001708111 0.000502607 0.001315176 0.000286824 0.001460040 -0.000695073 -0.007284150 -0.001569014 -0.000373299 -0.002458103 -0.001308155 -0.008334897 -0.007496004 0.003832365 -0.004778436 0.002048233 0.004651358 0.001235392 0.003487341 0.001153484 0.008153373 -0.001268933 0.006609890 0.006797227 0.049429994 0.011442733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.67684861383 -1433.67689369049 -0.000045076661 -1433.67689314846 0.000000542028 -1433.67689403094 -0.000000882480 -1433.67689407514 -0.000000044205 -1433.67689408482 -0.000000009671 -1433.67689408564 -0.000000000820 -1433.67689408565 -0.000000000010 -1433.67689408569 -0.000000000043 -1433.67689409 9 1.427749795218e+03 -6.875769452691e+03 2.259691680491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700502 -18.807482 -18.786681 -18.783829 -18.760471 -14.056338 -10.058536 -9.970296 -9.967519 -9.965665 -9.965173 -9.962804 -9.943534 -9.943158 -9.926570 -9.926139 -9.922846 -9.922506 -9.915422 -9.915275 -9.913612 -9.910474 -9.179512 -7.005264 -6.991512 -6.991255 -1.016276 -0.968147 -0.947843 -0.935771 -0.883162 -0.808062 -0.785526 -0.760363 -0.713370 -0.695883 -0.688714 -0.681170 -0.649629 -0.630941 -0.611896 -0.587854 -0.570265 -0.558029 -0.535851 -0.526388 -0.506903 -0.482647 -0.473575 -0.451736 -0.449869 -0.439007 -0.427417 -0.421897 -0.414665 -0.412260 -0.405008 -0.403590 -0.399493 -0.392479 -0.389913 -0.384264 -0.381964 -0.370201 -0.360655 -0.349511 -0.343986 -0.336193 -0.333286 -0.326756 -0.314318 -0.310699 -0.300914 -0.290018 -0.267153 -0.262622 -0.259673 -0.256362 -0.242424 -0.240331 -0.233956 -0.213852 -0.206236 -0.200530 -0.055836 -0.053402 -0.050540 -0.043586 -0.013108 -0.002972 0.026962 0.048416 0.052823 0.059328 0.086254 0.092032 0.094049 0.096367 0.102870 0.109070 0.124819 0.130156 0.140662 0.143690 0.146455 0.147160 0.152543 0.157360 0.163159 0.163897 0.164088 0.168284 0.175734 0.179091 0.188611 0.202300 0.206205 0.213380 0.218916 0.222856 0.232346 0.244489 0.251668 0.255007 0.259610 0.263512 0.269796 0.275737 0.282420 0.289453 0.295436 0.297335 0.299715 0.310416 0.314126 0.317843 0.321646 0.335123 0.339324 0.341574 0.349500 0.357770 0.362271 0.365371 0.371477 0.375471 0.381942 0.387727 0.394825 0.396416 0.397245 0.405092 0.413311 0.417908 0.421521 0.425276 0.432806 0.442890 0.453376 0.454663 0.459836 0.476395 0.489252 0.508070 0.513496 0.516655 0.525111 0.532999 0.560188 0.583933 0.594171 0.600926 0.608013 0.614681 0.617743 0.625891 0.639547 0.642897 0.676846 0.679906 0.689806 0.724931 0.728567 0.733080 0.761912 0.775639 0.776809 0.790947 0.805547 0.812477 0.826652 0.837607 0.843865 0.861671 0.874207 0.882702 0.900043 0.903436 0.913559 0.924860 0.938963 0.954743 0.959788 0.972850 0.982834 0.990128 1.000449 1.023692 1.026967 1.065325 1.083642 1.085929 1.106830 1.108079 1.119096 1.119572 1.132192 1.139382 1.164719 1.169835 1.174789 1.192439 1.197854 1.269426 1.293017 1.332344 1.359629 1.426319 1.442706 1.471541 1.693585 1.715716 1.745041 1.753765 5.877262 5.908392 5.911974 8.807249 22.251317 22.295467 22.376727 22.509072 22.512465 22.516592 22.533657 22.558569 22.570724 22.602305 22.611003 22.644739 22.677669 22.696079 22.759135 22.778227 31.483542 41.515962 41.535112 41.546497 41.561212 217.708780 137.016906 29.116166 29.117505 29.117540 29.117281 22.044452 15.958979 15.957285 15.955995 15.956673 15.955587 15.957952 15.958534 15.958572 15.954973 15.955051 15.954899 15.955210 15.954559 15.954973 15.954313 15.953179 21.398098 20.479114 20.497571 20.497510 2.403674 2.435126 2.619941 2.772513 2.035369 1.917682 1.576327 2.286455 1.727373 1.616006 1.672741 1.985963 1.736388 1.657373 1.778873 1.570946 1.727449 1.497703 1.669163 1.628045 1.418198 1.595910 1.547060 1.449090 1.554717 1.736774 1.478391 1.536675 1.353827 1.450460 1.383082 1.283869 1.670185 1.317357 1.308043 1.519077 1.198830 1.553473 1.299652 1.334537 1.877933 1.312992 1.558696 1.397648 1.828440 1.694624 1.812515 1.808013 2.383514 2.016530 2.320062 2.017787 1.153647 2.449098 1.592579 2.049765 1.814746 1.783118 1.806647 1.385964 1.754033 1.510848 2.650122 2.227482 2.023082 1.954700 1.948520 1.614843 1.685470 1.806756 1.566461 1.297812 1.614400 1.467794 1.556416 1.273639 1.417231 1.382801 1.375813 1.403484 1.544811 1.101719 1.302754 1.658639 1.473998 1.332836 1.629474 1.212276 1.725240 1.811302 1.898665 1.009042 1.569032 1.178269 1.235199 1.449525 1.659272 1.929557 1.509760 1.422184 1.730314 1.641268 1.399642 2.025637 1.455734 1.506954 1.704219 1.870124 1.840382 1.701498 1.346759 1.600431 1.789421 1.696822 1.912269 1.808222 1.777815 1.623343 1.800415 1.875922 1.831913 2.009029 1.687235 1.823481 2.057925 2.067279 1.747625 2.423527 1.948168 1.649600 1.892068 1.901294 1.895331 2.165703 2.072065 1.640057 2.769847 2.166781 2.085055 2.107890 2.173586 2.374492 2.136154 2.690132 2.079994 2.607368 2.681202 2.824125 2.525242 2.296720 2.366004 2.945152 2.303760 2.476136 3.174458 2.503200 2.626658 2.744914 2.604456 2.489340 2.805411 2.759066 2.705899 2.595082 2.688589 2.735743 2.679780 2.736469 2.889283 2.946883 2.698860 2.622350 2.880823 2.873356 2.949684 2.838571 2.763093 2.958028 2.799791 2.937593 2.948362 2.997764 2.998646 2.674599 2.941098 2.944573 2.818809 3.160060 2.759504 2.810825 2.691843 2.675853 2.742754 2.627568 2.721800 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0.09010 1.17438 0.81432 0.74667 0.69637 0.76196 0.97001 0.89371 0.09951 0.20887 0.16351 1.17438 0.81432 0.74681 0.69802 0.97538 0.81915 0.83163 0.21165 0.12801 0.13072 0.51521 0.25808 0.50797 0.24494 0.50698 0.20268 0.51541 0.24856 0.51115 0.23722 0.48951 0.17829 0.51442 0.25563 0.50528 0.18983 0.51159 0.23334 0.51118 0.23415 0.51003 0.23974 0.51259 0.26290 0.51391 0.25367 0.50907 0.23258 0.51268 0.26345 0.51398 0.25538 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 O O O O 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 H H H -0.063294 -0.301065 -0.303613 -0.298157 -0.283549 -0.459166 0.531299 -0.489173 -0.499652 0.228463 -0.409017 0.187465 -0.340079 0.491632 0.287154 -0.432599 -0.337576 -0.183705 -0.194344 -0.120236 -0.529321 -0.530062 0.226702 0.247093 0.290342 0.236027 0.251629 0.332195 0.229949 0.304890 0.255071 0.254668 0.250228 0.224515 0.232419 0.258352 0.223878 0.230639 0.00000 -9.52339773e-01 -1.01061281e+00 5.44648966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4206 -2.5687 1.3844 3.7913 -137.0478 -131.9785 -128.0872 -17.2045 3.6071 -3.4281 -4.6766 0.3927 4.2840 -17.2045 3.6071 -3.4281 -200.5976 -102.2400 7.4925 -70.1158 -31.4866 25.0111 -39.2331 -20.0968 -20.2396 -19.4823 -13619.6661 -2889.7303 -992.8278 -2459.8044 -101.6820 -1722.9999 -234.9981 -196.6965 -175.0482 -2831.0959 -2136.4935 -645.9027 -156.4282 -134.8186 -591.2742 0 -1433.6768941 5.28E-9 3.373E-5 -3.4769725,0.2919535,3.185019,-12.7911034,2.6818186,-2.5486938 C01[X(C16H16Cl1N1O4)] -0.9523398 -1.0106128 0.544649 @ 0.000000052 -0.000007025 0.000006898 -0.000048390 -0.000071995 -0.000063604 0.000017395 -0.000018499 -0.000028323 -0.000061138 0.000026654 0.000007130 -0.000040962 0.000063200 -0.000078974 -0.000043241 0.000054598 -0.000047986 -0.000027830 0.000036148 -0.000000029 0.000003632 0.000043612 0.000023537 -0.000029995 -0.000004832 0.000018078 -0.000026919 0.000007789 0.000002575 0.000002035 0.000011645 -0.000009104 0.000078548 -0.000049590 -0.000008964 0.000003740 0.000021920 -0.000004505 -0.000024250 -0.000049388 0.000008215 0.000151342 -0.000016182 0.000126364 0.000006420 0.000022973 -0.000011742 0.000030097 -0.000002495 0.000032229 0.000039872 0.000028654 0.000017377 0.000047091 0.000033441 0.000022554 -0.000084519 -0.000082971 -0.000021213 -0.000020105 -0.000015185 0.000011705 0.000043738 -0.000024463 -0.000007552 0.000015410 -0.000010397 0.000014759 0.000001049 -0.000010718 -0.000001912 0.000000915 -0.000008248 0.000006655 0.000001032 0.000013445 -0.000008828 0.000003693 0.000008977 -0.000015382 -0.000003521 -0.000026195 0.000018246 -0.000002608 0.000002394 -0.000008630 -0.000013218 -0.000005274 -0.000004334 -0.000014199 -0.000009291 -0.000010095 -0.000000761 -0.000015743 0.000011995 0.000022674 0.000022704 -0.000010072 0.000009122 0.000026050 0.000022841 -0.000005570 -0.000006475 0.000003408 -0.000019641 -0.000004456 0.000000392 -0.000024634 -0.000000383 -0.000015395 0.000013644 0.000015601 0.000001687 305.6284999999998 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298760 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6284999999998 0 1 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6044.inp" -scrdir="/scratch/" chk=000298760-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 000298760 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 16 16 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 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| 0.000187 0.000054 0.076654 0.022211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.710577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.6511202673 260 604 260 84 84 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 0 305.6284999999998 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266034 0.000000 10.607829 5.577216 0.000000 12.576621 6.460855 2.929173 0.000000 7.064196 2.362887 5.131036 7.022999 0.000000 6.057490 2.253151 6.476348 7.786624 2.371962 0.000000 10.078568 2.494080 3.733695 4.254880 3.496693 4.396036 0.000000 9.493752 1.505585 4.964970 5.765776 2.795011 3.646133 1.511073 0.000000 9.807926 3.304636 2.425110 3.762281 3.377346 4.692500 1.417977 2.541024 0.000000 10.622314 4.554044 1.415200 2.488664 4.649166 5.807958 2.456261 3.838764 1.408557 0.000000 11.143816 3.392648 4.241106 3.721226 4.842636 5.351134 1.417791 2.544433 2.444545 2.826356 0.000000 11.612623 5.090677 2.482890 1.412018 5.727835 6.539551 2.843597 4.354544 2.454586 1.427426 2.448761 0.000000 11.857790 4.612357 3.759026 2.421467 5.800881 6.342999 2.455709 3.841537 2.823529 2.451710 1.410831 1.411808 0.000000 4.639012 3.640631 7.173549 8.754453 3.026162 1.419976 5.640422 4.953768 5.701708 6.734436 6.657415 7.583908 7.551757 0.000000 7.030989 1.407249 5.543225 6.981723 1.257148 1.385794 3.292502 2.464275 3.567342 4.824380 4.440911 5.659014 5.496846 2.520007 0.000000 4.107161 4.636595 8.290266 9.653295 4.422897 2.427291 6.728306 6.069089 6.881267 7.827476 7.585089 8.546204 8.441149 1.420928 3.754846 0.000000 4.117522 4.401844 7.097350 9.088174 2.947702 2.496066 6.102252 5.462709 5.887737 6.899400 7.287373 7.950039 8.120657 1.420541 3.044706 2.456190 0.000000 2.796732 5.976698 9.209618 10.745840 5.427188 3.730081 7.998208 7.366384 8.013711 8.904712 8.904749 9.697797 9.702894 2.458755 4.968597 1.409096 2.841492 0.000000 2.799701 5.793646 8.151204 10.240645 4.306423 3.769497 7.477740 6.873490 7.177115 8.099859 8.651507 9.175945 9.424628 2.448568 4.452088 2.822097 1.411224 2.455268 0.000000 1.825450 6.443692 9.131494 10.998878 5.360977 4.232214 8.306548 7.693457 8.124849 9.009022 9.361133 9.965078 10.128973 2.813564 5.229525 2.426079 2.438073 1.408259 1.407369 0.000000 11.907189 6.766910 1.482231 3.141870 6.275707 7.833604 4.685882 5.925703 3.476117 2.435894 5.045547 3.112707 4.402771 8.547060 6.799247 9.712796 8.384269 10.619268 9.418797 10.470369 0.000000 12.172495 6.983360 3.084411 1.483387 7.356794 7.927498 5.085779 6.554328 4.406122 3.099426 4.720063 2.443589 3.521778 8.719357 7.306898 9.508505 9.014153 10.480688 10.033615 10.708416 3.499859 0.000000 10.231360 2.054824 5.844485 6.255112 3.735455 4.275127 2.176225 1.101030 3.441334 4.615172 2.677825 4.876720 4.078673 5.640565 3.260121 6.639195 6.276358 7.981945 7.681203 8.418640 6.703692 7.171852 0.000000 9.353518 2.116745 5.027405 6.275998 2.380670 3.867281 2.180000 1.103582 2.732115 4.111095 3.401837 4.882313 4.588368 5.008648 2.528256 6.259896 5.252645 7.460418 6.635921 7.602813 5.876962 7.065918 1.811921 0.000000 9.130186 3.364033 2.622284 4.643858 2.673717 4.400851 2.189227 2.762412 1.095301 2.159860 3.444156 3.439681 3.918698 5.235027 3.215225 6.519889 5.187806 7.552153 6.435394 7.498056 3.662229 5.127729 3.796130 2.566045 0.000000 11.535154 3.503354 5.337296 4.593848 5.339345 5.571315 2.181005 2.753915 3.439591 3.922581 1.096256 3.438892 2.173672 6.951527 4.764416 7.778985 7.722649 9.151181 9.102350 9.725464 6.107753 5.612616 2.449085 3.716658 4.354932 0.000000 12.736135 5.453484 4.633890 2.606993 6.831171 7.192879 3.456590 4.733940 3.917836 3.433300 2.192054 2.155586 1.094590 8.423916 6.435890 9.217925 9.080871 10.496966 10.376257 11.008181 5.129949 3.711483 4.793687 5.545642 5.012853 2.526973 0.000000 6.558695 2.274334 6.904099 7.844434 3.218377 1.022359 4.507308 3.776969 5.033788 6.089593 5.228059 6.615126 6.239557 2.098426 2.036479 2.570764 3.392469 3.976814 4.546665 4.762703 8.278814 8.004930 4.207059 4.238059 4.949627 5.285596 6.976499 0.000000 4.963840 4.600721 8.602662 9.646171 4.930529 2.643795 6.746673 6.096401 7.079508 7.998345 7.429475 8.549708 8.295971 2.188199 4.027741 1.096819 3.452255 2.167113 3.918902 3.418458 10.046404 9.529628 6.531755 6.456186 6.878425 7.498286 8.975180 2.339302 0.000000 4.978934 4.164159 6.432159 8.611522 2.231913 2.746239 5.585057 4.969462 5.248399 6.296861 6.873997 7.453777 7.701157 2.179266 2.758172 3.444762 1.091636 3.933113 2.179237 3.431340 7.629424 8.629555 5.854823 4.588692 4.426059 7.387782 8.717438 3.756001 4.354261 0.000000 2.928842 6.808996 10.119721 11.510534 6.463080 4.604608 8.866738 8.247390 8.940920 9.789753 9.682317 10.501478 10.458268 3.451506 5.912289 2.178352 3.935049 1.093569 3.445437 2.179003 11.552122 11.189484 8.799909 8.414748 8.541805 9.869382 11.191211 4.670541 2.499057 5.026676 0.000000 2.928653 6.526921 8.363228 10.667915 4.743478 4.664244 8.026822 7.460585 7.583367 8.466383 9.271209 9.639611 10.001756 3.440923 5.136356 3.915951 2.174456 3.443726 1.093875 2.175136 9.536324 10.442136 8.316999 7.092125 6.735572 9.793334 10.994161 5.517597 5.012742 2.511698 4.345319 0.000000 12.746341 7.235477 2.144261 2.464306 7.054404 8.450003 4.976889 6.344312 3.962959 2.721132 5.025028 2.853396 4.125442 9.253153 7.441453 10.360998 9.215502 11.324475 10.286401 11.274860 1.105297 2.966667 7.007749 6.438248 4.398237 6.036463 4.649289 8.787428 10.600125 8.514605 12.217284 10.470428 0.000000 12.107107 6.668646 2.131282 3.804383 6.097148 7.884106 4.568719 5.660946 3.437415 2.742945 5.041681 3.523808 4.609388 8.644014 6.724448 9.893985 8.428284 10.829547 9.508568 10.639328 1.106427 4.440196 6.387373 5.459157 3.512748 6.051504 5.388828 8.372710 10.257223 7.583158 11.807346 9.588132 1.809675 0.000000 11.920096 7.523870 2.067482 3.939587 6.770710 8.356176 5.614974 6.790233 4.310689 3.329566 6.061666 4.069970 5.415605 8.918110 7.388199 10.069273 8.619638 10.860661 9.531432 10.600416 1.100492 3.952445 7.636707 6.669453 4.305611 7.139567 6.127215 8.872864 10.482832 7.858970 11.793270 9.548042 1.813196 1.806610 0.000000 11.479543 6.833310 2.378987 2.144346 6.859191 7.579224 5.054274 6.458377 4.116735 2.825889 4.998469 2.718395 3.995815 8.245146 6.950349 9.088956 8.389978 9.975713 9.342374 10.077976 2.923857 1.104302 7.212811 6.838031 4.634429 5.990925 4.433920 7.784984 9.229188 7.963361 10.726942 9.668004 2.692555 3.958452 3.179540 0.000000 11.806005 6.744090 3.734726 2.130236 7.335138 7.568430 5.111363 6.513530 4.625534 3.511130 4.647943 2.764617 3.524052 8.356466 7.111732 9.010582 8.791776 9.991185 9.793399 10.339186 4.432085 1.106343 7.091474 7.153990 5.390596 5.433697 3.613113 7.533989 8.935868 8.534331 10.623285 10.295201 4.001370 5.335067 4.900904 1.809125 0.000000 13.143375 8.064412 3.889682 2.067073 8.425217 9.024874 6.093289 7.582289 5.414498 4.057808 5.638136 3.331755 4.344180 9.798113 8.402914 10.567073 10.068319 11.510788 11.054195 11.723528 3.962439 1.100436 8.159361 8.078623 6.123091 6.483058 4.343016 9.093649 10.581465 9.674794 12.199896 11.431213 3.227203 4.925578 4.274426 1.814454 1.806976 0.000000 C16H16ClNO4 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 0 305.6284999999998 AuxInfo=1/0/N:22,21,11,18,19,16,17,13,9,8,7,20,14,12,10,15,1,6,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38ClOOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s3s9;s7;s4s10;s11s12;s6;s2s5s6;s14;s14;s16;s17;s1s18s19;s3;s4;s8;s8;s9;s11;s13;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4788501 0.0851149 0.0792218 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= 14196 NPrTT= 72140 LenC2= 11254 LenP2D= 35019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.05D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 234 234 234 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.32923682027 -1433.26489750597 0.064339314300 -1433.53410793411 -0.269210428135 -1433.52102382892 0.013084105189 -1433.65195834442 -0.130934515504 -1433.67532621693 -0.023367872505 -1433.67658303862 -0.001256821689 -1433.67681172042 -0.000228681806 -1433.67682948656 -0.000017766142 -1433.67689702632 -0.000067539751 -1433.67689688718 0.000000139136 -1433.67689772874 -0.000000841561 -1433.67689795743 -0.000000228687 -1433.67689801271 -0.000000055278 -1433.67689801616 -0.000000003452 -1433.67689801653 -0.000000000369 -1433.67689801655 -0.000000000020 -1433.67689801658 -0.000000000029 -1433.67689802 18 1.427749754765e+03 -6.875769318718e+03 2.259691545669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540501. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.65D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D+02 2.16D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 5.99D-01 1.36D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 8.23D-04 4.64D-03. 91 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.37D-07 2.82D-05. 12 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.68D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.77D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.557 20.391 192.315 3.856 20.709 161.990 436.697 49.181 361.595 14.067 71.281 320.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3161.300S 2018-04-18T19:49:12.000+02:00 -100.70050 -18.80748 -18.78669 -18.78383 -18.76047 -14.05633 -10.05853 -9.97030 -9.96752 -9.96566 -9.96518 -9.96281 -9.94354 -9.94316 -9.92657 -9.92614 -9.92284 -9.92251 -9.91543 -9.91528 -9.91361 -9.91048 -9.17951 -7.00526 -6.99152 -6.99126 -1.01628 -0.96815 -0.94784 -0.93577 -0.88316 -0.80806 -0.78553 -0.76036 -0.71337 -0.69588 -0.68872 -0.68117 -0.64963 -0.63094 -0.61190 -0.58785 -0.57027 -0.55803 -0.53585 -0.52639 -0.50690 -0.48265 -0.47358 -0.45174 -0.44987 -0.43901 -0.42742 -0.42190 -0.41467 -0.41226 -0.40501 -0.40359 -0.39949 -0.39248 -0.38991 -0.38427 -0.38197 -0.37020 -0.36066 -0.34951 -0.34399 -0.33619 -0.33329 -0.32676 -0.31432 -0.31070 -0.30091 -0.29002 -0.26714 -0.26262 -0.25967 -0.25636 -0.24243 -0.24033 -0.23396 -0.21385 -0.20624 -0.20053 -0.05584 -0.05340 -0.05054 -0.04359 -0.01311 -0.00297 0.02695 0.04841 0.05282 0.05933 0.08625 0.09203 0.09405 0.09637 0.10287 0.10907 0.12481 0.13015 0.14066 0.14369 0.14645 0.14716 0.15255 0.15737 0.16316 0.16389 0.16408 0.16828 0.17573 0.17909 0.18861 0.20229 0.20619 0.21338 0.21892 0.22286 0.23234 0.24450 0.25167 0.25500 0.25959 0.26349 0.26979 0.27573 0.28241 0.28944 0.29543 0.29733 0.29970 0.31040 0.31413 0.31785 0.32166 0.33511 0.33932 0.34156 0.34950 0.35777 0.36226 0.36538 0.37148 0.37546 0.38194 0.38774 0.39481 0.39643 0.39724 0.40507 0.41331 0.41790 0.42153 0.42527 0.43279 0.44291 0.45337 0.45467 0.45984 0.47638 0.48924 0.50806 0.51350 0.51668 0.52510 0.53300 0.56019 0.58392 0.59413 0.60092 0.60801 0.61468 0.61777 0.62588 0.63954 0.64288 0.67683 0.67992 0.68980 0.72492 0.72857 0.73309 0.76190 0.77565 0.77681 0.79097 0.80554 0.81248 0.82665 0.83761 0.84385 0.86167 0.87421 0.88271 0.90003 0.90342 0.91356 0.92486 0.93896 0.95473 0.95978 0.97285 0.98284 0.99011 1.00045 1.02370 1.02697 1.06533 1.08364 1.08592 1.10684 1.10806 1.11907 1.11957 1.13220 1.13939 1.16472 1.16983 1.17478 1.19243 1.19784 1.26942 1.29301 1.33231 1.35962 1.42632 1.44269 1.47153 1.69356 1.71572 1.74502 1.75376 5.87731 5.90841 5.91199 8.80725 22.25132 22.29546 22.37673 22.50907 22.51246 22.51659 22.53366 22.55857 22.57072 22.60230 22.61100 22.64474 22.67767 22.69607 22.75913 22.77822 31.48355 41.51596 41.53511 41.54649 41.56121 217.70878 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 O O O O 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 H H H -0.063338 -0.301051 -0.303584 -0.298081 -0.283534 -0.459141 0.531368 -0.489224 -0.499660 0.228366 -0.408970 0.187222 -0.339951 0.491551 0.287166 -0.432581 -0.337619 -0.183813 -0.194334 -0.120125 -0.529264 -0.530087 0.226740 0.247081 0.290361 0.236017 0.251617 0.332186 0.229950 0.304935 0.255105 0.254678 0.250224 0.224511 0.232403 0.258343 0.223894 0.230638 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 O O O O N C C C C C C C C C C C C C C C C -0.063338 -0.301051 -0.303584 -0.298081 -0.283534 -0.126955 0.531368 -0.015403 -0.209298 0.228366 -0.172954 0.187222 -0.088333 0.491551 0.287166 -0.202631 -0.032684 0.071293 0.060344 -0.120125 0.177874 0.182788 0.00000 1.17954562e+00 5.56911159e-01 7.23595604e-01 2.83557042e+02 2.03910628e+01 1.92315112e+02 3.85581405e+00 2.07090584e+01 1.61989793e+02 -0.6875 -0.0008 0.0013 0.0018 4.3298 7.9819 14.6386 21.3953 29.6818 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 14.5898 21.0921 29.6628 47.7495 66.6848 78.1308 93.5623 101.0820 110.8945 138.2786 155.3140 166.2582 169.2496 196.5162 212.1437 223.3120 256.2256 260.1876 298.3800 329.5444 343.5166 348.6790 374.0886 411.6284 412.5684 420.8250 479.8865 487.9387 505.2222 514.1756 575.9650 618.2767 633.6388 640.6515 662.1692 682.4226 697.0566 703.1767 708.5719 727.4905 758.2433 812.0334 814.0182 839.4637 841.3254 876.9246 886.3674 928.9036 937.1894 945.2910 953.1591 962.0450 973.8404 982.7438 994.6683 1002.4934 1074.4141 1095.6816 1113.3635 1114.8639 1116.0409 1142.3142 1154.1471 1156.7854 1159.9366 1185.4469 1200.3940 1238.3475 1247.0763 1261.0348 1273.5628 1296.9606 1347.3539 1370.8445 1372.8062 1402.5469 1403.7059 1424.4281 1443.8917 1458.2308 1460.0822 1462.4622 1477.2691 1479.1486 1485.5093 1488.1992 1510.0221 1575.0675 1595.4446 1610.3123 1612.2575 1658.7590 2971.7744 2976.0940 3036.7046 3067.2663 3074.4581 3111.2528 3122.0124 3124.9913 3126.3182 3131.8980 3155.6436 3164.2669 3164.9245 3172.1060 3192.2207 3542.3417 7.6233 4.6850 4.2799 7.3834 4.0789 8.2805 6.3844 3.8708 2.8527 4.6881 2.9385 1.1158 1.2751 6.1227 6.6158 5.0350 6.0593 5.8702 5.0953 5.7214 3.7537 4.3600 4.9634 3.0905 4.7435 5.4402 4.9926 4.1356 2.7267 4.9065 4.7712 6.8826 4.7584 1.3897 5.0683 6.3901 4.8049 3.7896 5.7472 4.7311 3.8974 3.8672 1.3823 1.7799 1.4234 4.8722 5.5615 1.5436 1.3561 6.9237 1.5732 2.8034 1.3209 5.4254 4.0166 2.3347 2.6193 2.7372 1.2431 1.2439 1.3268 1.4614 1.3272 1.6667 2.9111 1.1145 1.8068 1.1874 2.4058 2.0968 2.1365 1.3417 1.2978 6.6187 4.8514 2.2250 3.9852 1.1800 1.3891 1.0564 1.0697 1.1216 1.0759 2.2667 2.7221 1.0624 2.4152 7.1791 5.6609 6.3049 6.5521 8.0207 1.0307 1.0312 1.0589 1.1044 1.1034 1.1073 1.1024 1.1032 1.0902 1.0892 1.0926 1.0959 1.0908 1.0954 1.0955 1.0762 0.0010 0.0012 0.0022 0.0099 0.0107 0.0298 0.0329 0.0233 0.0207 0.0528 0.0418 0.0182 0.0215 0.1393 0.1754 0.1479 0.2344 0.2341 0.2673 0.3661 0.2610 0.3123 0.4092 0.3085 0.4757 0.5676 0.6774 0.5801 0.4101 0.7643 0.9325 1.5501 1.1256 0.3361 1.3093 1.7533 1.3755 1.1040 1.7001 1.4753 1.3202 1.5024 0.5397 0.7390 0.5936 2.2075 2.5744 0.7847 0.7018 3.6452 0.8421 1.5287 0.7381 3.0872 2.3414 1.3824 1.7814 1.9361 0.9079 0.9109 0.9737 1.1235 1.0416 1.3141 2.3077 0.9227 1.5339 1.0729 2.2044 1.9646 2.0417 1.3297 1.3881 7.3282 5.3869 2.5788 4.6265 1.4106 1.7063 1.3235 1.3436 1.4134 1.3834 2.9219 3.5392 1.3863 3.2446 10.4934 8.4898 9.6327 10.0345 13.0025 5.3630 5.3812 5.7533 6.1220 6.1449 6.3151 6.3310 6.3476 6.2780 6.2946 6.4104 6.4647 6.4376 6.4940 6.5776 7.9562 0.0230 0.3179 1.4394 0.2775 3.0761 5.2597 2.6472 3.5508 5.6724 0.7180 1.6201 0.3067 0.3614 1.0896 9.1992 8.6603 7.2835 5.8045 2.0116 0.3231 14.5545 0.3173 13.9894 0.9771 16.8524 3.3310 5.1025 14.3809 37.6746 9.9533 12.0275 7.0791 27.2128 32.5019 14.0646 10.3345 38.9821 6.1494 13.1190 22.3381 3.9514 37.7076 44.4875 22.0919 61.3744 1.3196 29.8946 30.6551 1.3284 58.9437 30.2501 155.7000 2.0452 238.4613 0.9344 100.1538 60.1818 67.5240 18.4456 1.2834 29.7366 2.7561 5.6894 67.3191 372.8308 12.6562 21.8596 10.1121 141.6252 6.1527 76.9087 16.8418 30.5397 16.2708 102.6963 23.1603 33.0059 0.8752 21.6980 15.5420 4.9732 29.0877 12.4653 33.6134 96.9486 35.2457 740.5978 9.4478 30.5306 54.0460 12.7385 210.3218 77.6705 62.7529 35.6417 28.7630 23.4001 6.1928 21.2467 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