Gaussian 09 GINC-KIMIK2075 CBGUSER 000073648 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2091999999997 0 1 AuxInfo=1/0/N:26,27,25,28,24,20,19,15,16,12,14,11,10,21,22,18,9,13,23,17,8,4,5,6,3,7,2,1/E:(1,2)(6,7)(14,15)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:48OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s11;s4s9;s8s9;s11s14;s10;s2s13;s3s16s17;s12;s12;s5s20;s6s19;s7s21s22;s2;s3;s5;s6;s7;s15;s16;s19;s20;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8345.inp" -scrdir="/scratch/" chk=000073648.chk nprocshared=4 mem=3GB #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 000073648 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 17 24 18 25 13 33 21 26 22 27 23 28 14 10 13 14 16 12 15 19 20 17 15 29 18 30 18 22 31 21 32 23 23 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3719 1.3866 1.3642 1.4254 1.3625 1.4261 1.3632 0.969 1.3624 1.4262 1.3622 1.4263 1.3635 1.4257 1.2232 1.3939 1.3968 1.4708 1.3951 1.4767 1.3426 1.3973 1.3971 1.3955 1.4768 1.0836 1.3952 1.0872 1.3956 1.3949 1.0879 1.3948 1.0835 1.3949 1.3948 1.0935 1.0945 1.0946 1.0946 1.0945 1.0936 1.0954 1.0954 1.0952 1.0945 1.0946 1.0935 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 17 18 13 21 22 23 10 10 13 1 1 9 1 1 12 11 11 19 4 4 9 8 8 9 11 11 14 10 10 18 2 2 13 3 3 16 12 12 22 12 12 21 5 5 20 6 6 19 7 7 21 2 2 2 34 34 35 3 3 3 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 7 7 7 46 46 47 1 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 24 25 33 26 27 28 13 14 14 9 16 16 12 15 15 19 20 20 9 17 17 9 15 15 14 29 29 18 30 30 13 18 18 16 17 17 22 31 31 21 32 32 20 23 23 19 23 23 21 22 22 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.4395 116.9574 117.0229 110.7815 117.0254 117.029 116.9889 120.3855 118.8388 120.7757 122.8634 117.1553 119.9813 113.972 124.2656 121.755 120.1144 120.2126 119.673 122.0222 118.4707 119.5071 122.332 121.4462 116.2218 119.3673 124.2852 116.3339 119.8106 120.1411 120.0483 120.0825 119.7281 120.1894 119.3394 120.5346 120.1261 120.164 121.053 118.7806 120.1615 118.0115 121.7988 119.4242 120.571 120.0048 119.4188 120.5834 119.9978 119.9908 120.0102 119.9989 108.2465 110.6775 110.6125 108.6125 108.5932 110.031 110.4976 110.6396 108.2571 110.0877 108.6595 108.6353 111.7227 111.6589 107.0239 112.5584 106.7311 106.7299 110.6324 110.4931 108.259 110.0916 108.6493 108.6517 110.6163 110.6245 108.245 110.0544 108.6173 108.6168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 11 11 10 10 24 24 17 17 17 25 25 18 18 18 33 33 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 13 13 14 14 10 10 14 14 10 10 13 13 1 1 9 9 1 1 15 15 1 1 12 12 11 11 20 20 11 11 19 19 4 4 9 9 8 8 9 9 10 10 30 30 2 2 13 13 12 12 31 31 12 12 32 32 5 5 20 20 6 6 19 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 11 11 17 17 24 24 24 18 18 25 25 25 13 13 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 9 16 12 15 13 18 34 35 36 16 17 37 38 39 9 17 20 23 40 41 42 19 23 43 44 45 21 22 46 47 48 1 16 1 16 4 17 4 17 8 15 8 15 18 30 18 30 19 20 19 20 14 29 14 29 22 31 22 31 21 32 21 32 2 18 2 18 11 29 11 29 3 17 3 17 3 16 3 16 6 23 6 23 5 23 5 23 7 22 7 22 7 21 7 21 -0.4103 179.6232 179.7711 0.75 -89.962 90.0017 179.7368 60.814 -61.4018 -89.9883 90.0025 61.5936 -60.59 -179.5249 -0.0721 179.9891 0.0261 -179.9993 63.0312 -64.0205 179.5233 90.0224 -89.999 60.6394 -61.541 179.5884 90.0739 -89.9941 61.1954 -61.0165 -179.9126 -179.9735 -0.0079 -0.0151 179.9505 -179.9455 -0.0074 0.097 -179.9649 -179.8508 0.1475 0.1075 -179.8943 179.9837 0.0298 0.0161 -179.9378 -29.0492 150.8383 149.9993 -30.1132 -0.6164 177.9923 -179.5644 -0.9557 179.9052 -0.6744 0.0171 179.4375 -179.8941 -1.7894 -0.0061 178.0986 -0.0819 179.9547 179.9778 0.0143 -179.8502 1.4324 0.1515 -178.5659 179.9817 -0.0092 -0.0644 179.9448 0.0396 -179.9697 -179.9968 -0.0061 179.9668 -0.0119 0.5334 -179.4453 179.9646 -0.0101 1.9333 -178.0413 -0.027 -179.959 179.9474 0.0154 0.0851 -179.9829 -179.9364 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16643 LenP2D= 50662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.55D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00622 0.01164 0.01346 0.01346 0.01353 0.01367 0.01378 0.01604 0.01797 0.01804 0.01917 0.01985 0.02052 0.02108 0.02119 0.02129 0.02139 0.02146 0.02153 0.02154 0.02156 0.02162 0.02164 0.02172 0.02186 0.02196 0.02216 0.02253 0.02353 0.02554 0.02655 0.02958 0.03278 0.09930 0.10187 0.10205 0.10229 0.10254 0.10734 0.10774 0.10803 0.10816 0.10842 0.11107 0.13768 0.14718 0.15756 0.15884 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16012 0.16015 0.16024 0.16033 0.16079 0.16190 0.16309 0.17629 0.19788 0.21009 0.22413 0.23430 0.23525 0.23678 0.24240 0.24724 0.24944 0.24975 0.24985 0.24990 0.24991 0.24996 0.25026 0.25219 0.25316 0.25642 0.27051 0.29197 0.32279 0.33223 0.33556 0.33996 0.34133 0.34195 0.34209 0.34267 0.34280 0.34288 0.34294 0.34298 0.34345 0.34373 0.34414 0.34419 0.34533 0.34728 0.35035 0.35096 0.35147 0.35573 0.36282 0.37368 0.38090 0.39917 0.40373 0.41658 0.41692 0.41871 0.43021 0.43716 0.44124 0.44760 0.45238 0.46106 0.46229 0.46396 0.46764 0.47437 0.47784 0.49104 0.49504 0.50463 0.51126 0.51875 0.52294 0.54220 0.54974 0.56580 0.59200 0.76001 0.87792 RFO step: Lambda=-1.08555357D-06. 1 2 3 0.00130544 0.00000126 0.00000000 0.00000089 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.66678 2.64648 2.65244 2.80286 2.63892 2.79998 2.60650 1.98814 2.65390 2.77240 2.65119 2.79736 2.64398 2.80140 2.47129 2.68204 2.71010 2.75761 2.64160 2.78544 2.61910 2.67438 2.68827 2.68570 2.73506 2.06135 2.67885 2.06208 2.70874 2.66503 2.06248 2.66037 2.06358 2.70694 2.69260 2.07983 2.08050 2.09076 2.09101 2.07902 2.07920 2.09193 2.09119 2.07800 2.08197 2.09215 2.07946 2.08969 2.08099 2.07923 2.09660 2.04328 2.07890 1.85323 2.05399 2.05083 2.05527 2.07534 2.09977 2.10802 2.10149 2.05156 2.12991 1.96054 2.10859 2.21405 2.09931 2.10161 2.08222 2.07981 2.10565 2.09765 2.11049 2.14197 2.03072 2.12916 2.10456 2.04935 2.07168 2.12540 2.08611 2.14803 2.06273 2.07174 2.00614 2.15677 2.11835 2.10621 2.10946 2.06733 2.09881 2.09416 2.08985 2.16225 2.01429 2.10662 2.03553 2.14134 2.10350 2.15268 2.06153 2.06748 1.82721 1.92755 1.92091 1.93950 1.92143 1.92516 1.91421 1.93834 1.82461 1.92207 1.91913 1.94335 1.94384 1.93843 1.83245 1.91774 1.91514 1.91450 1.93685 1.91944 1.82999 1.92455 1.93412 1.91690 1.91932 1.93084 1.82756 1.92885 1.92026 1.93470 0.00028 3.11979 3.13987 0.00192 -0.86654 2.31521 -3.08369 1.11046 -1.01932 -2.36204 0.84565 1.09461 -1.03391 -3.13159 -0.00225 3.12647 -0.03533 3.09868 1.09846 -1.04516 -3.11317 2.21873 -1.00311 1.04285 -1.09138 3.13194 0.96664 -2.23461 1.00676 -1.12878 3.06918 3.13235 0.01386 0.00278 -3.11571 -3.12413 0.03027 0.00538 -3.12340 3.13508 -0.00758 0.00573 -3.13692 3.14094 -0.00066 -0.02313 3.11846 -0.12925 3.00192 3.00844 -0.14357 -0.00729 3.11803 3.13850 -0.01936 -3.12315 -0.00229 0.02875 -3.13358 3.13028 -0.04017 -0.02163 3.09110 -0.00962 3.09161 3.11897 -0.06298 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0.00027 0.00001 0.00009 0.00016 0.00000 -0.00015 -0.00011 -0.00018 -0.00020 -0.00016 0.00031 0.00006 0.00015 0.00001 -0.00002 -0.00014 0.00008 0.00001 0.00006 0.00059 0.00058 -0.00037 -0.00022 0.00074 0.00072 -0.00110 -0.00080 -0.00114 0.00038 0.00034 -0.00085 -0.00091 -0.00081 -0.00119 -0.00157 0.00068 0.00026 -0.00085 -0.00092 -0.00092 -0.00177 -0.00210 0.00047 0.00034 0.00035 -0.00054 -0.00010 -0.00169 -0.00178 -0.00176 0.00020 0.00021 0.00030 0.00031 -0.00056 -0.00019 -0.00066 -0.00029 0.00137 -0.00148 0.00147 -0.00138 -0.00013 -0.00019 -0.00015 -0.00020 -0.00081 -0.00091 -0.00097 -0.00107 -0.00107 -0.00079 -0.00090 -0.00062 -0.00041 -0.00024 -0.00032 -0.00014 0.00005 -0.00051 -0.00005 -0.00061 0.00045 0.00048 0.00007 0.00010 -0.00102 -0.00130 0.00188 0.00160 0.00002 0.00006 0.00007 0.00011 0.00003 -0.00002 0.00002 -0.00003 0.00010 0.00041 -0.00008 0.00023 -0.00011 0.00033 0.00044 0.00089 0.00060 0.00017 0.00020 -0.00024 -0.00022 0.00020 -0.00055 -0.00013 2.66650 2.64613 2.65286 2.80339 2.63884 2.80090 2.60615 1.98916 2.65360 2.77223 2.65127 2.79803 2.64416 2.80166 2.47103 2.68222 2.70998 2.75757 2.64148 2.78546 2.61903 2.67427 2.68820 2.68598 2.73526 2.06138 2.67910 2.06211 2.70847 2.66506 2.06251 2.66044 2.06356 2.70713 2.69270 2.07983 2.08048 2.09070 2.09094 2.07899 2.07915 2.09194 2.09120 2.07803 2.08194 2.09208 2.07945 2.08965 2.08091 2.07928 2.09677 2.04241 2.07807 1.85298 2.05432 2.05043 2.05550 2.07559 2.09987 2.10766 2.10131 2.05195 2.12970 1.96062 2.10872 2.21383 2.09917 2.10167 2.08229 2.07981 2.10589 2.09741 2.11045 2.14211 2.03062 2.12902 2.10509 2.04897 2.07179 2.12556 2.08584 2.14763 2.06298 2.07190 2.00625 2.15674 2.11827 2.10626 2.10962 2.06712 2.09883 2.09420 2.08978 2.16217 2.01446 2.10653 2.03554 2.14140 2.10341 2.15281 2.06138 2.06752 1.82713 1.92732 1.92080 1.93939 1.92148 1.92562 1.91395 1.93786 1.82433 1.92250 1.91941 1.94362 1.94385 1.93853 1.83261 1.91773 1.91499 1.91440 1.93667 1.91924 1.82983 1.92486 1.93418 1.91705 1.91933 1.93082 1.82742 1.92893 1.92027 1.93476 0.00087 3.12036 3.13951 0.00170 -0.86580 2.31593 -3.08479 1.10966 -1.02046 -2.36166 0.84599 1.09376 -1.03482 -3.13240 -0.00345 3.12489 -0.03465 3.09894 1.09762 -1.04608 -3.11410 2.21696 -1.00521 1.04332 -1.09104 3.13229 0.96610 -2.23471 1.00507 -1.13056 3.06742 3.13255 0.01407 0.00308 -3.11540 -3.12469 0.03008 0.00472 -3.12369 3.13644 -0.00906 0.00720 -3.13830 3.14080 -0.00084 -0.02327 3.11826 -0.13006 3.00101 3.00748 -0.14464 -0.00836 3.11724 3.13760 -0.01998 -3.12357 -0.00253 0.02843 -3.13371 3.13033 -0.04068 -0.02169 3.09049 -0.00917 3.09209 3.11904 -0.06289 -3.13379 0.02331 0.01179 -3.11430 -3.08851 -0.01138 0.05314 3.13027 -0.05437 -3.12581 3.12558 0.05415 3.07046 0.00758 -0.05107 -3.11395 3.11227 -0.02091 0.00002 -3.13316 0.00430 -3.07788 3.13817 0.05599 0.09062 -3.10724 -3.13459 -0.04926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000049 0.006938 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385517e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 17 24 18 25 13 33 21 26 22 27 23 28 14 10 13 14 16 12 15 19 20 17 15 29 18 30 18 22 31 21 32 23 23 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4112 1.4005 1.4036 1.4832 1.3965 1.4817 1.3793 1.0521 1.4044 1.4671 1.4029 1.4803 1.3991 1.4824 1.3078 1.4193 1.4341 1.4593 1.3979 1.474 1.386 1.4152 1.4226 1.4212 1.4473 1.0908 1.4176 1.0912 1.4334 1.4103 1.0914 1.4078 1.092 1.4325 1.4249 1.1006 1.101 1.1064 1.1065 1.1002 1.1003 1.107 1.1066 1.0996 1.1017 1.1071 1.1004 1.1058 1.1012 1.1003 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 17 18 13 21 22 23 10 10 13 1 1 9 1 1 12 11 11 19 4 4 9 8 8 9 11 11 14 10 10 18 2 2 13 3 3 16 12 12 22 12 12 21 5 5 20 6 6 19 7 7 21 2 2 2 34 34 35 3 3 3 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 7 7 7 46 46 47 1 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 24 25 33 26 27 28 13 14 14 9 16 16 12 15 15 19 20 20 9 17 17 9 15 15 14 29 29 18 30 30 13 18 18 16 17 17 22 31 31 21 32 32 20 23 23 19 23 23 21 22 22 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.1265 117.071 119.1121 106.1822 117.685 117.504 117.7585 118.9082 120.3078 120.7804 120.4066 117.546 122.0348 112.3307 120.8132 126.8558 120.2817 120.4134 119.3022 119.1643 120.6449 120.1866 120.9224 122.7259 116.3517 121.9921 120.5823 117.4194 118.6984 121.7763 119.5253 123.0732 118.186 118.7019 114.9431 123.5738 121.3723 120.6772 120.8633 118.4492 120.2532 119.9865 119.7398 123.8876 115.4105 120.7004 116.6273 122.6898 120.5218 123.3397 118.1172 118.4577 104.6917 110.4404 110.0602 111.1254 110.0898 110.3038 109.6761 111.0585 104.5425 110.1265 109.958 111.3459 111.3737 111.0641 104.9918 109.8781 109.7293 109.693 110.9734 109.9758 104.8506 110.2686 110.8171 109.8304 109.9689 110.6289 104.7117 110.5148 110.0231 110.8502 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 10 10 24 24 17 17 17 25 25 18 18 18 33 33 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 13 13 14 14 10 10 14 14 10 10 13 13 1 1 9 9 1 1 15 15 1 1 12 12 11 11 20 20 11 11 19 19 4 4 9 9 8 8 9 9 10 10 30 30 2 2 13 13 12 12 31 31 12 12 32 32 5 5 20 20 6 6 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 11 11 17 17 24 24 24 18 18 25 25 25 13 13 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 9 16 12 15 13 18 34 35 36 16 17 37 38 39 9 17 20 23 40 41 42 19 23 43 44 45 21 22 46 47 48 1 16 1 16 4 17 4 17 8 15 8 15 18 30 18 30 19 20 19 20 14 29 14 29 22 31 22 31 21 32 21 32 2 18 2 18 11 29 11 29 3 17 3 17 3 16 3 16 6 23 6 23 5 23 5 23 7 22 7 22 7 21 7 0.0161 178.7506 179.9015 0.1098 -49.6492 132.652 -176.6826 63.6247 -58.4028 -135.3349 48.4524 62.7168 -59.2389 -179.4269 -0.1291 179.1334 -2.0244 177.5414 62.9373 -59.8835 -178.3716 127.1238 -57.474 59.7509 -62.5313 179.4468 55.3843 -128.0337 57.6833 -64.6741 175.8509 179.4705 0.7942 0.1592 -178.5171 -178.9997 1.7344 0.3083 -178.9577 179.6266 -0.434 0.3284 -179.7323 179.9625 -0.0377 -1.3251 178.6747 -7.4054 171.9974 172.371 -8.2262 -0.4178 178.6498 179.823 -1.1094 -178.9435 -0.1313 1.6472 -179.5407 179.352 -2.3016 -1.2394 177.107 -0.5511 177.1364 178.7039 -3.6086 -179.494 1.4103 0.5678 -178.5279 -176.9598 -0.6554 3.0404 179.3448 -3.117 -179.0946 179.0815 3.1039 175.919 0.4107 -2.9214 -178.4296 178.3265 -1.2173 -0.024 -179.5678 0.2118 -176.3592 179.7925 3.2215 5.2047 -178.043 -179.567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 0 0 0 0 0 0 0 0 0 0 368.2091999999997 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8.484370 7.320078 4.310017 7.199645 11.333514 13.711632 13.023637 12.529942 10.733060 11.815492 11.170164 8.211857 7.961828 8.333522 1.812843 1.806424 0.000000 7.206500 12.694935 11.614513 11.379232 3.435436 3.952866 2.130759 9.510427 9.199705 8.556112 6.471895 5.104931 10.602616 8.635680 7.251067 9.401649 11.315145 10.757553 4.721474 4.541575 3.395758 3.628963 2.747009 13.248677 12.948410 4.698654 4.456075 1.105816 6.990750 9.162981 5.531167 5.283257 10.804892 14.320956 13.132374 12.872730 12.907799 13.528975 13.479160 4.862206 5.544401 4.964399 3.856012 5.296583 5.023428 0.000000 7.560620 13.072797 12.216626 11.483699 2.258724 4.808411 2.135551 9.394272 9.401667 8.912981 6.607378 5.223659 10.828413 8.643299 7.202633 9.901533 11.681946 11.245160 5.168347 4.252811 2.917530 4.140618 2.804310 13.652182 13.463209 3.426435 5.062516 1.101211 6.748188 9.769799 6.157711 4.773026 10.804812 14.733184 13.419405 13.400640 13.306074 14.002514 14.093321 3.869974 4.293523 3.432039 4.285899 5.636644 5.859360 1.813562 0.000000 8.294027 13.912590 12.710104 12.621468 3.827917 4.470477 2.058325 10.720132 10.393160 9.692983 7.579946 6.123996 11.819624 9.831848 8.405908 10.497282 12.513687 11.891949 5.648602 5.463800 4.104721 4.346034 3.334489 14.582532 13.971841 5.141679 4.366956 1.100283 8.123333 10.182137 6.466876 6.197386 12.040968 15.642647 14.467166 14.285059 13.816750 14.618819 14.488565 5.637327 5.890203 5.152332 3.425455 5.122206 4.921889 1.807389 1.812678 0.000000 0.3602618 0.0724580 0.0613781 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= 298 298 298 298 298 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16334 LenP2D= 49637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.03D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 296 296 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1373.70843349043 -1373.83472646607 -0.126292975641 -1373.91896079229 -0.084234326227 -1371.24357280250 2.675387989793 -1373.79909913610 -2.555526333596 -1374.07387380390 -0.274774667803 -1374.09561715777 -0.021743353869 -1374.09989407127 -0.004276913498 -1374.10077981831 -0.000885747039 -1374.10082194569 -0.000042127378 -1374.10082441851 -0.000002472828 -1374.10086249695 -0.000038078435 -1374.10088570050 -0.000023203550 -1374.10088168475 0.000004015746 -1374.10088597931 -0.000004294557 -1374.10088617070 -0.000000191389 -1374.10088617211 -0.000000001409 -1374.10088617224 -0.000000000128 -1374.10088617226 -0.000000000027 -1374.10088617 19 1.370057477072e+03 -8.376899038315e+03 3.051680453137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09159153e+00 -6.16530130e-01 -3.66319450e-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 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019678785 -0.002411429 0.000565521 -0.020810956 0.004758904 -0.030023157 -0.013167380 -0.020895628 0.026010731 -0.034870331 -0.014526907 -0.000611544 0.034233212 -0.005025922 -0.000677330 0.012767512 -0.011226864 0.034014645 0.018070191 -0.016301537 -0.027868701 -0.036125335 0.086673128 0.012647329 0.027128656 0.018971046 0.002039791 -0.023832004 -0.017807307 -0.000921116 0.036438100 -0.016398416 -0.001541702 -0.015189794 -0.009413588 0.001238791 -0.007240321 0.005907414 0.000631689 0.040609909 -0.067701013 -0.011236574 -0.039781949 0.020009271 0.001942739 0.014537408 -0.011557484 -0.002720494 -0.005858674 0.003010323 0.006816494 0.019760069 0.005552384 -0.004346862 -0.009210475 -0.009351343 0.001949371 -0.012370805 0.002173750 -0.000338364 -0.024001254 0.015595400 -0.002012331 -0.017593325 0.009127240 -0.007241129 0.008853699 0.001110067 0.004826328 -0.008383533 -0.001091045 0.016815901 -0.007290619 -0.003766498 -0.016453816 0.008777088 0.018562741 -0.008200557 0.003181320 -0.012374304 -0.011684858 0.010322219 0.003868304 0.015330282 0.004837714 0.000924949 0.001262790 0.001527411 -0.003954203 -0.000360547 -0.003039091 -0.002393730 0.000834131 0.000082740 0.003909396 -0.002305892 0.028077905 0.024563886 0.003571861 -0.004294004 0.001257369 -0.003585098 0.002432181 0.005580142 0.006479940 0.001518673 -0.007808103 0.004823775 0.006938447 -0.001087752 -0.006944201 -0.003640718 0.006043169 -0.005014629 -0.002368535 -0.004022808 0.003119148 -0.008027809 0.002658305 0.003938372 -0.008506996 0.000011592 -0.003023054 0.006398434 -0.000702869 -0.000532827 0.004503847 0.001293297 -0.007511668 -0.007855291 -0.002061339 -0.005722346 0.001627749 -0.002705769 0.004760315 -0.002887732 -0.003447424 0.007787235 0.000119331 0.008537469 0.003100224 0.003924331 -0.002066264 -0.003628608 0.086673128 0.015969174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1374.15025670018 -1374.15036128451 -0.000104584329 -1374.15035744392 0.000003840584 -1374.15036190563 -0.000004461704 -1374.15044817463 -0.000086269001 -1374.15045506594 -0.000006891312 -1374.15044505911 0.000010006831 -1374.15045648019 -0.000011421078 -1374.15045700476 -0.000000524569 -1374.15045700677 -0.000000002007 -1374.15045700686 -0.000000000090 -1374.15045700697 -0.000000000117 -1374.15045701 12 1.367877972628e+03 -8.283405487891e+03 3.006616645726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843388 -18.812807 -18.796836 -18.788562 -18.785675 -18.784038 -18.772686 -18.751999 -10.005582 -9.991932 -9.989302 -9.985466 -9.979501 -9.979321 -9.978077 -9.973677 -9.967417 -9.966158 -9.947908 -9.940963 -9.938320 -9.937266 -9.934856 -9.928399 -9.925099 -9.921863 -9.914183 -9.910892 -1.027930 -0.992131 -0.975134 -0.971596 -0.964775 -0.952546 -0.949094 -0.928591 -0.802944 -0.789000 -0.752575 -0.721824 -0.702097 -0.696096 -0.685932 -0.661476 -0.650568 -0.641635 -0.630183 -0.620375 -0.599782 -0.580863 -0.559952 -0.549490 -0.544347 -0.512071 -0.498469 -0.491677 -0.482965 -0.468666 -0.465416 -0.459171 -0.447526 -0.442952 -0.436005 -0.433003 -0.424266 -0.417820 -0.415677 -0.407699 -0.404179 -0.398325 -0.397126 -0.393939 -0.391892 -0.385977 -0.382409 -0.376549 -0.372286 -0.370671 -0.367586 -0.362917 -0.355056 -0.350890 -0.339976 -0.332176 -0.316489 -0.311973 -0.309976 -0.305486 -0.304301 -0.296485 -0.292318 -0.273239 -0.253729 -0.250700 -0.248498 -0.243711 -0.231822 -0.214108 -0.208531 -0.204406 -0.196000 -0.185015 -0.105414 -0.064828 -0.039685 -0.031413 -0.016179 0.007514 0.021927 0.033918 0.043607 0.045240 0.056552 0.061705 0.068043 0.082271 0.092320 0.096358 0.113496 0.114454 0.119011 0.122206 0.126610 0.131636 0.135237 0.144563 0.146920 0.152719 0.155658 0.160560 0.162322 0.164672 0.168492 0.170559 0.177630 0.178860 0.182330 0.184520 0.188463 0.190450 0.197121 0.201880 0.203684 0.206927 0.209368 0.218503 0.222432 0.225578 0.227024 0.237069 0.238314 0.242465 0.244645 0.248818 0.251386 0.258091 0.263302 0.265506 0.268581 0.274555 0.278490 0.284998 0.290052 0.293810 0.299834 0.303459 0.305149 0.308875 0.311852 0.315248 0.319744 0.323763 0.329187 0.333131 0.339095 0.342179 0.352390 0.354522 0.365363 0.370413 0.379265 0.381343 0.390629 0.393775 0.396747 0.400140 0.408560 0.417085 0.418695 0.423570 0.426905 0.433602 0.438599 0.449873 0.452131 0.454522 0.464682 0.480385 0.486610 0.495826 0.507602 0.513003 0.523736 0.537171 0.543522 0.550221 0.557360 0.573037 0.582367 0.586278 0.595475 0.604635 0.610854 0.622574 0.638638 0.652916 0.698337 0.717018 0.720196 0.729546 0.732279 0.748263 0.754088 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13229 0.85936 0.94509 0.90638 1.02369 1.17206 1.25024 0.20334 0.34067 0.45129 1.13230 0.85944 0.93842 0.91228 0.99677 1.25727 1.17879 0.22960 0.40585 0.39239 1.13231 0.85942 0.94204 0.90390 1.13097 1.10645 1.19398 0.28374 0.31953 0.40690 1.13229 0.85944 0.94407 0.90825 1.20490 0.99546 1.25371 0.41111 0.21784 0.50849 1.13232 0.85937 0.94249 0.90775 1.15077 0.97889 1.30229 0.36922 0.16749 0.47366 1.13232 0.85942 0.94170 0.90756 1.24312 1.01860 1.16821 0.38270 0.23648 0.39834 1.13230 0.85944 0.93888 0.90937 0.98561 1.26181 1.18680 0.19510 0.42386 0.39742 1.13248 0.85926 0.95997 0.89957 1.23558 1.08008 1.06552 0.40651 0.29053 0.42121 1.17415 0.81387 0.73789 0.47634 0.90798 0.90526 0.86072 -0.08298 -0.07580 0.28052 1.17439 0.81373 0.76897 0.34340 0.73682 0.97460 0.83579 0.00452 -0.11211 0.19593 1.17450 0.81367 0.77819 0.36270 0.88398 0.83610 0.78921 -0.08075 0.02454 0.20274 1.17429 0.81383 0.74928 0.45402 0.88743 0.92772 0.81042 -0.14371 -0.33638 0.21648 1.17439 0.81381 0.76472 0.35254 0.91320 0.82340 0.80841 0.01579 -0.00382 0.19974 1.17450 0.81382 0.78035 0.29104 0.93095 0.85969 0.72234 -0.05641 0.04863 0.17925 1.17424 0.81400 0.73967 0.56392 0.91625 0.92546 0.82101 0.06677 0.12916 0.27033 1.17424 0.81408 0.73980 0.56985 0.89762 0.93654 0.83113 0.17912 0.19766 0.25346 1.17431 0.81394 0.75381 0.36483 0.76141 0.92732 0.87899 -0.00833 0.06736 0.23770 1.17445 0.81390 0.76918 0.36616 0.90663 0.81049 0.80793 -0.10101 -0.02885 0.21011 1.17431 0.81395 0.74641 0.59218 0.92378 0.93231 0.77843 0.16453 0.17434 0.23296 1.17424 0.81395 0.73751 0.59603 0.89867 0.93684 0.81995 0.13541 0.17635 0.27633 1.17441 0.81384 0.76690 0.33290 0.86828 0.84448 0.83087 -0.01137 -0.11596 0.20783 1.17442 0.81388 0.76509 0.36015 0.94263 0.78090 0.81703 -0.11240 -0.01201 0.20669 1.17436 0.81390 0.76051 0.36688 0.77563 0.92035 0.85600 -0.02988 0.10279 0.22263 1.17438 0.81430 0.74901 0.69402 0.90069 0.90124 0.82232 0.16967 0.16237 0.12974 1.17438 0.81430 0.74967 0.69365 0.79744 0.97919 0.84990 0.12034 0.19681 0.14422 1.17435 0.81429 0.74858 0.69136 0.96877 0.70486 0.95996 0.21921 0.07118 0.18273 1.17438 0.81431 0.74843 0.69339 0.87711 0.90735 0.84172 0.15271 0.17034 0.14339 1.17438 0.81430 0.74940 0.69186 0.84824 0.93874 0.83697 0.14827 0.17627 0.13550 0.51035 0.24254 0.50641 0.20632 0.50782 0.19778 0.51620 0.24054 0.42911 0.18781 0.51450 0.25966 0.50661 0.21248 0.51254 0.27217 0.51254 0.27015 0.50666 0.22006 0.51401 0.25618 0.51152 0.26290 0.51111 0.25729 0.51247 0.23961 0.50808 0.22772 0.51275 0.27187 0.51401 0.25498 0.51213 0.26539 0.50872 0.22889 0.51405 0.25434 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 39 40 41 42 43 44 45 46 47 48 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284408 -0.303105 -0.279251 -0.435552 -0.284269 -0.288459 -0.290595 -0.350711 0.002068 0.263964 0.215128 0.446613 0.137815 0.255837 -0.420798 -0.593481 0.028668 0.270997 -0.533201 -0.565285 0.287821 0.263632 0.036836 -0.517740 -0.519890 -0.535288 -0.523134 -0.513941 0.247108 0.287267 0.294403 0.243257 0.383086 0.225837 0.280903 0.215290 0.217318 0.273287 0.229810 0.225586 0.231594 0.247921 0.264205 0.215379 0.231008 0.222474 0.262386 0.231610 0.00000 1.66361624e+00 2.00379388e-02 -1.17146557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2285 0.0509 -0.2978 4.2393 -129.4414 -158.5984 -162.0804 19.6863 -0.4188 7.0573 20.5987 -8.5583 -12.0404 19.6863 -0.4188 7.0573 47.7849 25.9250 18.0754 88.9916 1.6586 57.5833 -3.7698 15.4707 -29.0105 -20.5089 -14927.8084 -3372.9666 -367.7718 220.3727 50.9433 115.9801 6.2397 -52.7092 -48.3723 -3047.7005 -2864.3076 -641.3215 172.8643 -53.0081 -15.3023 0 -1374.150457 8.107E-9 9.37E-5 15.3146139,-6.3629018,-8.9517121,14.6362928,-0.3113578,5.2469262 C01 [X(C20H20O8)] 1.6636162 0.0200379 -0.1171466 @ -0.000063792 0.000174411 0.000017287 -0.000125876 -0.000117849 -0.000090488 0.000210862 0.000049066 0.000162603 -0.000263235 -0.000281838 -0.000044333 -0.000140869 0.000024638 -0.000026630 -0.000083300 0.000065183 0.000128661 0.000098527 -0.000042894 -0.000011238 0.000069818 -0.000222051 0.000034875 -0.000037125 0.000015318 0.000063301 0.000123543 -0.000231582 0.000009946 -0.000077135 -0.000109988 -0.000010987 0.000061999 -0.000042471 -0.000007417 0.000009671 0.000211286 -0.000003526 -0.000127063 0.000267348 -0.000239485 0.000075511 -0.000067729 0.000088211 0.000097920 0.000133412 -0.000002815 0.000181192 -0.000116309 0.000006616 -0.000137370 -0.000033314 0.000001343 -0.000058732 0.000101593 -0.000000602 -0.000049433 -0.000018079 0.000009894 0.000126119 0.000159649 0.000010926 0.000011791 -0.000066290 -0.000011504 -0.000148794 -0.000005795 -0.000026276 -0.000007322 0.000105309 0.000099798 -0.000258394 -0.000033955 -0.000218056 0.000116262 -0.000136523 0.000012331 0.000109766 -0.000095373 -0.000159177 0.000020227 0.000003632 0.000026639 -0.000018250 0.000029347 0.000018387 -0.000033984 -0.000015244 -0.000005424 0.000012047 -0.000015109 -0.000001366 0.000020716 -0.000015934 -0.000016190 0.000278005 0.000214917 0.000100852 0.000023401 0.000020207 -0.000004454 0.000006377 -0.000000179 -0.000011073 -0.000006503 -0.000010593 -0.000008637 0.000019673 0.000007498 0.000026224 0.000033312 0.000005816 0.000029092 0.000030326 0.000029112 0.000021766 -0.000026388 0.000014350 0.000000288 -0.000017979 0.000025690 -0.000001256 -0.000020844 0.000004280 0.000001782 -0.000010566 0.000006016 0.000008668 -0.000004752 0.000008345 0.000023388 -0.000013844 0.000021114 0.000008481 0.000001806 0.000009232 -0.000012403 0.000000214 -0.000020986 0.000007309 -0.000007533 -0.000006687 -0.000005333 368.2091999999997 AuxInfo=1/0/N:26,27,25,28,24,20,19,15,16,12,14,11,10,21,22,18,9,13,23,17,8,4,5,6,3,7,2,1/E:(1,2)(6,7)(14,15)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:48OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s11;s4s9;s8s9;s11s14;s10;s2s13;s3s16s17;s12;s12;s5s20;s6s19;s7s21s22;s2;s3;s5;s6;s7;s15;s16;s19;s20;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000073648 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:26,27,25,28,24,20,19,15,16,12,14,11,10,21,22,18,9,13,23,17,8,4,5,6,3,7,2,1/E:(1,2)(6,7)(14,15)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:48OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s11;s4s9;s8s9;s11s14;s10;s2s13;s3s16s17;s12;s12;s5s20;s6s19;s7s21s22;s2;s3;s5;s6;s7;s15;s16;s19;s20;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9307.inp" -scrdir="/scratch/" chk=000073648-Freq.chk nprocshared=4 mem=3GB #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 000073648 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000096 0.064880 0.022522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.529865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2534.7604373642 320 752 320 102 102 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 48 48 48 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 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,27,25,28,24,20,19,15,16,12,14,11,10,21,22,18,9,13,23,17,8,4,5,6,3,7,2,1/E:(1,2)(6,7)(14,15)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:48OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s11;s4s9;s8s9;s11s14;s10;s2s13;s3s16s17;s12;s12;s5s20;s6s19;s7s21s22;s2;s3;s5;s6;s7;s15;s16;s19;s20;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647622 0.000000 4.773263 2.870319 0.000000 4.882002 2.890271 4.923273 0.000000 6.139832 11.456146 10.904463 9.660401 0.000000 4.906447 10.328638 8.628770 9.758742 4.879064 0.000000 6.378470 12.024387 10.805445 10.822079 2.805815 2.844572 0.000000 4.177997 5.219347 6.483991 2.535524 7.475255 8.563269 9.043532 0.000000 2.456272 3.780690 4.224689 2.426332 7.705634 7.338705 8.540532 2.408525 0.000000 1.411200 4.237269 3.657578 3.712682 7.406044 6.236825 7.787660 3.690193 1.419275 0.000000 1.400454 6.495852 6.048749 5.103363 4.995168 4.897000 5.727783 3.677304 2.832473 2.436520 0.000000 2.388005 7.896738 7.148829 6.572337 3.766576 3.704505 4.254105 4.974824 4.298081 3.714791 1.473994 0.000000 3.755531 2.483379 3.761623 1.379299 9.113830 8.651019 9.964800 2.867329 1.434125 2.457422 4.266120 5.729100 0.000000 2.870260 4.998185 5.682983 2.853491 6.811146 7.357455 8.069932 1.307753 1.459266 2.496826 2.478147 3.875035 2.515575 0.000000 2.422951 6.237639 6.420716 4.296511 5.379390 6.192662 6.663493 2.418990 2.469659 2.818865 1.385971 2.558175 3.799573 1.447333 0.000000 2.402106 3.744804 2.372615 4.233846 8.536664 6.643884 8.577361 4.870854 2.464372 1.397875 3.691327 4.783483 2.854941 3.790754 4.215131 0.000000 4.246083 1.403611 2.493719 2.433246 10.084659 8.971356 10.621799 4.287260 2.475125 2.835104 5.109185 6.497808 1.421214 3.813761 4.943837 2.485934 0.000000 3.699050 2.434211 1.396456 3.725618 9.807248 8.052358 9.977666 5.098083 2.831859 2.422134 4.858014 6.081470 2.455851 4.290932 5.089458 1.417586 1.433403 0.000000 2.725562 8.352632 7.113749 7.464439 4.226228 2.393876 3.720153 6.175996 5.068141 4.129973 2.505847 1.415220 6.441798 4.975726 3.811035 4.861419 6.956561 6.260941 0.000000 3.709886 8.984263 8.479063 7.313910 2.481723 4.231363 3.766807 5.329426 5.250591 4.933555 2.513839 1.422573 6.672006 4.476682 3.032374 6.106484 7.607837 7.344738 2.448918 0.000000 4.838003 10.297484 9.582159 8.714993 1.404383 3.763173 2.492491 6.723646 6.604765 6.157811 3.803856 2.454314 8.034544 5.881770 4.437335 7.224517 8.907258 8.531784 2.824670 1.407809 0.000000 4.134460 9.753241 8.398642 8.845158 3.703522 1.402949 2.422159 7.417158 6.463895 5.537326 3.802834 2.455256 7.847365 6.274155 5.006566 6.209207 8.359949 7.620118 1.410273 2.831327 2.455056 0.000000 5.030792 10.666148 9.569289 9.422976 2.398054 2.481488 1.399135 7.672937 7.147155 6.433464 4.329802 2.855989 8.573983 6.676760 5.279382 7.291466 9.262724 8.675468 2.461738 2.468402 1.432452 1.424861 0.000000 6.488053 1.483209 4.086081 2.922706 12.046721 11.204328 12.777929 5.341544 4.404393 5.108986 7.172150 8.605071 3.045028 5.390232 6.722384 4.827845 2.462704 3.632536 9.167462 9.603099 10.947613 10.568980 11.405508 0.000000 5.976269 2.886574 1.481686 5.380071 12.052126 9.866388 12.020806 7.250512 5.169974 4.807536 7.202620 8.341614 4.442735 6.602439 7.467337 3.614798 3.085363 2.481695 8.353315 9.630885 10.758440 9.632943 10.785048 4.179199 0.000000 6.515827 11.430300 11.240970 9.342581 1.467090 6.189463 4.272255 6.980864 7.658196 7.625889 5.212998 4.295857 8.997256 6.555285 5.216297 8.878747 10.112063 10.037750 5.125073 2.874248 2.457473 4.909865 3.743556 11.922435 12.324300 0.000000 6.021746 11.382383 9.560483 10.878673 5.340516 1.480298 2.943516 9.682513 8.460246 7.334343 6.021068 4.792010 9.759204 8.484110 7.304100 7.665396 10.038555 9.063240 3.564033 5.141979 4.452656 2.465302 3.102616 12.357178 10.693946 6.713404 0.000000 7.361491 12.948751 11.870387 11.579568 2.918977 3.999470 1.482439 9.648845 9.385253 8.746362 6.577482 5.141337 10.812102 8.781163 7.354493 9.616345 11.551991 10.993426 4.794606 4.435091 3.105752 3.599341 2.467232 13.579132 13.142866 4.265337 4.209519 0.000000 3.413734 7.157163 7.499923 4.947765 4.822430 6.517020 6.517187 2.660046 3.453310 3.909515 2.156195 2.835335 4.681244 2.176857 1.090818 5.305813 5.917413 6.156519 4.225627 2.765499 4.119220 5.218290 5.194266 7.531783 8.524556 4.424447 7.587549 7.052620 0.000000 2.645000 4.606963 2.564547 5.324786 8.581831 6.079658 8.270307 5.836561 3.459363 2.179750 4.042538 4.857649 3.945911 4.675173 4.848363 1.091204 3.467234 2.173683 4.616993 6.252506 7.216954 5.857681 7.071183 5.735174 3.826787 9.093487 7.025778 9.374151 5.919817 0.000000 2.374045 7.767376 6.256262 7.245603 5.316768 2.576483 4.576682 6.321844 4.821418 3.664411 2.739060 2.186038 6.093387 5.045340 4.119736 4.125621 6.400760 5.540136 1.091417 3.446321 3.915915 2.155583 3.438770 8.650278 7.517728 6.197288 3.751292 5.682090 4.759015 3.715653 0.000000 4.094923 8.914789 8.758015 6.948095 2.741198 5.323126 4.655191 4.740100 5.137715 5.118316 2.734320 2.183802 6.499832 4.111547 2.717601 6.409886 7.586499 7.526407 3.439493 1.091998 2.167857 3.922934 3.455235 9.439127 9.847027 2.532758 6.205130 5.157548 2.100916 6.723939 4.353894 0.000000 4.737362 3.916993 5.706628 1.052076 8.925577 9.489334 10.295613 1.560780 2.383685 3.797866 4.667131 6.094129 1.954012 2.226283 3.647908 4.625742 3.275940 4.408622 7.132451 6.668862 8.075929 8.466733 8.902968 3.915120 6.275744 8.503059 10.615280 10.981035 4.134004 5.697730 7.065468 6.189357 0.000000 7.493299 2.058942 4.558874 3.861710 13.119131 12.177734 13.820759 6.345834 5.444657 6.097074 8.225796 9.656343 4.057627 6.444090 7.789505 5.684037 3.334302 4.380003 10.182981 10.670335 12.013686 11.584418 12.452118 1.100598 4.331074 12.989803 13.300963 14.647852 8.597389 6.521807 9.625198 10.506944 4.863372 0.000000 6.510693 2.133672 4.864582 2.237800 11.719069 11.335153 12.685117 4.652583 4.207523 5.178630 6.994607 8.457252 2.842800 4.940948 6.346484 5.183272 2.786245 4.151965 9.176306 9.327096 10.706474 10.577476 11.295020 1.100951 5.009734 11.468030 12.500139 13.434517 7.045531 6.187808 8.780346 9.043415 3.151336 1.815718 0.000000 6.379524 2.133011 4.093993 3.371967 11.926216 10.917640 12.549876 5.517297 4.483055 5.067451 7.083574 8.465804 3.311354 5.469848 6.708694 4.770070 2.745624 3.688343 8.961175 9.494652 10.802078 10.336667 11.199805 1.106382 4.470843 11.868681 12.138877 13.285417 7.523250 5.614013 8.416547 9.389684 4.249119 1.808847 1.811495 0.000000 5.912279 3.372117 2.126927 5.525540 11.822005 9.737132 11.818529 7.249344 5.212236 4.824750 7.103491 8.200171 4.593426 6.583946 7.388766 3.714898 3.403845 2.797874 8.223613 9.449836 10.556500 9.476977 10.597587 4.791903 1.106515 12.080106 10.453188 13.009398 8.428130 3.888417 7.429484 9.656818 6.353835 4.973352 5.468878 5.239135 0.000000 6.446255 2.184859 2.139446 4.933789 12.505631 10.638192 12.674911 7.071979 5.224560 5.152531 7.568604 8.817170 4.233157 6.607917 7.641411 4.132646 2.864568 2.792218 8.974808 10.049133 11.251764 10.305157 11.392751 3.347060 1.100171 12.666567 11.531124 13.744364 8.658088 4.568754 8.203564 10.159846 5.914023 3.334927 4.209342 3.779049 1.809010 0.000000 6.718272 3.807186 2.055402 6.414600 12.796764 10.254377 12.566197 8.277597 6.132861 5.639871 8.011659 9.067621 5.460156 7.582933 8.381726 4.342402 4.078026 3.340971 8.939327 10.403484 11.468532 10.159606 11.382654 4.948708 1.100265 13.155489 11.039674 13.702112 9.455024 4.332472 8.027870 10.695783 7.318408 4.970796 5.876260 5.116441 1.807228 1.817191 0.000000 6.340118 11.034881 11.011977 8.841611 2.135788 6.488020 4.808546 6.420312 7.273995 7.363445 4.980920 4.239492 8.576768 6.090950 4.806220 8.668317 9.745656 9.767478 5.212110 2.872885 2.794348 5.174330 4.134272 11.404388 12.133657 1.107003 7.216967 4.672198 3.918036 8.967983 6.244611 2.332213 7.965737 12.483012 10.913705 11.298491 11.974304 12.407007 12.981238 0.000000 6.241596 10.968141 10.861955 8.857604 2.131656 6.420152 4.764680 6.528331 7.247021 7.275114 4.951434 4.194304 8.546661 6.139065 4.869260 8.531426 9.673820 9.642326 5.136633 2.853366 2.767862 5.097655 4.090599 11.521116 11.851915 1.106612 6.884279 5.039744 4.095736 8.792267 6.162298 2.337545 8.021240 12.562245 11.041286 11.565636 11.531132 12.178113 12.719381 1.811936 0.000000 7.608608 12.506142 12.336716 10.362710 2.048458 6.925756 4.675701 7.958268 8.738862 8.724338 6.312146 5.362750 10.063736 7.604419 6.290716 9.974220 11.196597 11.134668 6.104351 3.945520 3.330924 5.732346 4.445322 12.979515 13.412144 1.099631 7.312436 4.429582 5.457715 10.174056 7.189152 3.626917 9.495236 14.045113 12.497121 12.929920 13.150490 13.754163 14.243986 1.804578 1.803857 0.000000 6.694831 12.195353 10.510261 11.485325 4.856918 2.138362 2.248747 10.087175 9.087848 8.059345 6.485457 5.130311 10.437498 8.952511 7.677420 8.520357 10.827322 9.931121 4.078854 5.179635 4.228273 2.771325 2.871386 13.127922 11.652783 6.280031 1.101731 3.428828 7.811495 7.956056 4.501438 6.198523 11.135631 14.100734 13.202578 12.914469 11.396149 12.456949 12.043906 6.868664 6.540205 6.739905 0.000000 5.811020 11.037125 9.205441 10.591492 5.553771 2.129964 3.515496 9.481197 8.202946 7.069547 5.883459 4.760664 9.464869 8.280127 7.161272 7.354122 9.712099 8.725625 3.608025 5.177072 4.636225 2.778269 3.468336 12.100298 10.236388 6.824518 1.107119 4.921343 7.497885 6.709116 3.726620 6.189149 10.359227 13.013507 12.243083 11.974575 9.894714 11.093741 10.599822 7.402484 6.817801 7.458385 1.812351 0.000000 6.646998 11.811754 9.793676 11.527023 6.353715 2.058435 3.814508 10.481183 9.102788 7.893858 6.805111 5.656497 10.347447 9.247819 8.131681 8.067532 10.505485 9.434695 4.332641 6.120141 5.463490 3.337078 4.077632 12.798981 10.928532 7.749842 1.100402 4.905387 8.484370 7.320078 4.310017 7.199645 11.333514 13.711632 13.023636 12.529942 10.733060 11.815491 11.170164 8.211856 7.961828 8.333522 1.812843 1.806424 0.000000 7.206500 12.694935 11.614513 11.379232 3.435436 3.952866 2.130759 9.510428 9.199705 8.556112 6.471895 5.104931 10.602617 8.635680 7.251067 9.401649 11.315145 10.757554 4.721473 4.541575 3.395758 3.628963 2.747009 13.248677 12.948411 4.698654 4.456075 1.105816 6.990750 9.162981 5.531167 5.283256 10.804892 14.320956 13.132374 12.872730 12.907799 13.528975 13.479160 4.862206 5.544401 4.964399 3.856012 5.296584 5.023428 0.000000 7.560620 13.072797 12.216626 11.483700 2.258724 4.808411 2.135551 9.394273 9.401667 8.912981 6.607379 5.223659 10.828414 8.643299 7.202634 9.901534 11.681946 11.245161 5.168347 4.252812 2.917531 4.140619 2.804310 13.652182 13.463209 3.426435 5.062517 1.101212 6.748188 9.769800 6.157712 4.773026 10.804812 14.733185 13.419405 13.400640 13.306075 14.002514 14.093322 3.869974 4.293523 3.432039 4.285899 5.636644 5.859360 1.813562 0.000000 8.294027 13.912589 12.710104 12.621469 3.827917 4.470476 2.058325 10.720132 10.393159 9.692983 7.579947 6.123995 11.819624 9.831848 8.405908 10.497282 12.513688 11.891949 5.648602 5.463801 4.104722 4.346034 3.334489 14.582532 13.971841 5.141679 4.366956 1.100284 8.123333 10.182137 6.466876 6.197386 12.040968 15.642647 14.467165 14.285059 13.816750 14.618819 14.488565 5.637327 5.890204 5.152332 3.425454 5.122206 4.921888 1.807389 1.812679 0.000000 C20H20O8 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 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,27,25,28,24,20,19,15,16,12,14,11,10,21,22,18,9,13,23,17,8,4,5,6,3,7,2,1/E:(1,2)(6,7)(14,15)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:48OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s11;s4s9;s8s9;s11s14;s10;s2s13;s3s16s17;s12;s12;s5s20;s6s19;s7s21s22;s2;s3;s5;s6;s7;s15;s16;s19;s20;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3602618 0.0724580 0.0613781 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= 21736 NPrTT= 112276 LenC2= 16334 LenP2D= 49637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.03D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 296 296 296 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1373.78791726327 -1373.89317526804 -0.105258004774 -1373.92822394727 -0.035048679224 -1372.82072056212 1.107503385153 -1374.05025539136 -1.229534829240 -1374.11652776238 -0.066272371021 -1374.14728858211 -0.030760819735 -1374.14964542649 -0.002356844375 -1374.15034917639 -0.000703749905 -1374.15039650025 -0.000047323858 -1374.15039967273 -0.000003172481 -1374.15045864087 -0.000058968137 -1374.15046884619 -0.000010205324 -1374.15046505067 0.000003795525 -1374.15046935082 -0.000004300153 -1374.15046953571 -0.000000184893 -1374.15046954180 -0.000000006083 -1374.15046954207 -0.000000000277 -1374.15046954214 -0.000000000068 -1374.15046954212 0.000000000020 -1374.15046954 20 1.367877955624e+03 -8.283405535693e+03 3.006616673162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 1.36D+03 2.79D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 4.61D+02 2.92D+00. 144 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.01D+00 8.81D-02. 144 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 9.98D-04 2.25D-03. 112 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.55D-07 3.61D-05. 21 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.96D-11 4.41D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 7.31D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.98D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.802 -1.193 297.229 -1.887 1.725 127.037 811.906 -50.615 697.744 -2.323 19.998 200.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8559.600S Wed Jun 7 01:43:07 2017 -18.84339 -18.81281 -18.79684 -18.78856 -18.78567 -18.78404 -18.77268 -18.75200 -10.00558 -9.99193 -9.98930 -9.98547 -9.97950 -9.97932 -9.97808 -9.97368 -9.96742 -9.96616 -9.94791 -9.94096 -9.93832 -9.93727 -9.93485 -9.92840 -9.92510 -9.92186 -9.91418 -9.91089 -1.02793 -0.99213 -0.97513 -0.97160 -0.96478 -0.95255 -0.94909 -0.92859 -0.80294 -0.78900 -0.75258 -0.72182 -0.70210 -0.69610 -0.68593 -0.66148 -0.65057 -0.64164 -0.63018 -0.62038 -0.59978 -0.58086 -0.55995 -0.54949 -0.54435 -0.51207 -0.49847 -0.49168 -0.48296 -0.46867 -0.46542 -0.45917 -0.44753 -0.44295 -0.43601 -0.43300 -0.42427 -0.41782 -0.41568 -0.40770 -0.40418 -0.39832 -0.39713 -0.39394 -0.39189 -0.38598 -0.38241 -0.37655 -0.37229 -0.37067 -0.36759 -0.36292 -0.35506 -0.35089 -0.33998 -0.33218 -0.31649 -0.31197 -0.30998 -0.30549 -0.30430 -0.29649 -0.29232 -0.27324 -0.25373 -0.25070 -0.24850 -0.24371 -0.23182 -0.21411 -0.20853 -0.20441 -0.19600 -0.18502 -0.10542 -0.06483 -0.03969 -0.03141 -0.01618 0.00751 0.02193 0.03392 0.04360 0.04524 0.05655 0.06170 0.06804 0.08227 0.09232 0.09636 0.11350 0.11445 0.11901 0.12221 0.12661 0.13164 0.13524 0.14456 0.14692 0.15272 0.15566 0.16056 0.16231 0.16467 0.16849 0.17056 0.17763 0.17886 0.18233 0.18452 0.18846 0.19045 0.19712 0.20188 0.20368 0.20692 0.20937 0.21851 0.22243 0.22558 0.22702 0.23707 0.23831 0.24246 0.24465 0.24882 0.25138 0.25809 0.26331 0.26550 0.26858 0.27456 0.27851 0.28500 0.29006 0.29381 0.29983 0.30345 0.30515 0.30887 0.31185 0.31526 0.31975 0.32377 0.32919 0.33314 0.33908 0.34217 0.35239 0.35452 0.36536 0.37042 0.37927 0.38133 0.39063 0.39378 0.39675 0.40013 0.40857 0.41709 0.41870 0.42358 0.42691 0.43360 0.43860 0.44987 0.45213 0.45452 0.46467 0.48039 0.48661 0.49582 0.50760 0.51301 0.52373 0.53717 0.54352 0.55022 0.55737 0.57304 0.58236 0.58628 0.59547 0.60463 0.61085 0.62257 0.63863 0.65291 0.69833 0.71702 0.72019 0.72955 0.73228 0.74826 0.75409 0.75679 0.76494 0.77149 0.78117 0.79794 0.80761 0.81407 0.82712 0.83637 0.84434 0.84767 0.86882 0.86963 0.87228 0.89336 0.90082 0.90628 0.90787 0.91857 0.93869 0.94951 0.95478 0.97524 0.98236 0.99598 1.00511 1.00771 1.01658 1.02369 1.02627 1.04011 1.04692 1.05717 1.06098 1.06825 1.07554 1.08083 1.08592 1.09816 1.09915 1.11166 1.11856 1.12481 1.13625 1.14648 1.15377 1.16778 1.17295 1.18090 1.18297 1.18476 1.19745 1.20779 1.21864 1.24015 1.24568 1.27640 1.29185 1.37818 1.42368 1.46135 1.65256 1.70860 1.72471 1.73067 1.74407 1.79095 1.80744 1.81493 22.22366 22.38799 22.47467 22.49925 22.51122 22.51852 22.52413 22.52599 22.52752 22.56124 22.57202 22.57804 22.63337 22.66714 22.69325 22.69655 22.70760 22.74120 22.78039 22.79498 41.50250 41.53373 41.54154 41.54640 41.55903 41.56497 41.56946 41.57444 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 39 40 41 42 43 44 45 46 47 48 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284398 -0.303131 -0.279244 -0.435553 -0.284275 -0.288428 -0.290573 -0.350714 0.002091 0.263956 0.215148 0.446672 0.137788 0.255857 -0.420760 -0.593437 0.028695 0.270932 -0.533217 -0.565296 0.287808 0.263561 0.036796 -0.517699 -0.519908 -0.535292 -0.523175 -0.513922 0.247104 0.287253 0.294404 0.243268 0.383083 0.225825 0.280891 0.215274 0.217324 0.273296 0.229812 0.225585 0.231593 0.247924 0.264222 0.215389 0.231017 0.222469 0.262382 0.231605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.284398 -0.303131 -0.279244 -0.052470 -0.284275 -0.288428 -0.290573 -0.350714 0.002091 0.263956 0.215148 0.446672 0.137788 0.255857 -0.173657 -0.306184 0.028695 0.270932 -0.238813 -0.322029 0.287808 0.263561 0.036796 0.204291 0.200524 0.169810 0.187453 0.202534 0.00000 -1.66285584e+00 6.26811182e-03 -1.28877536e-01 4.87801695e+02 -1.19298903e+00 2.97228577e+02 -1.88721555e+00 1.72470545e+00 1.27037263e+02 -5.3751 -0.7362 -0.0008 -0.0003 0.0007 7.0166 10.1269 27.7219 51.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8673 27.6743 51.9778 52.8247 59.1396 69.7294 78.7383 82.1059 85.9353 97.6864 107.6115 132.6960 139.3030 148.2665 151.9579 161.0400 173.6480 187.2244 195.0670 200.3318 208.5049 219.0796 233.3453 251.4391 265.6541 278.2082 280.7575 299.3525 310.4999 313.2732 346.8003 355.7311 389.5903 398.3414 413.6170 438.2449 467.1630 497.1993 499.1066 511.8936 554.0312 562.7929 584.4088 594.4562 599.5921 607.4829 619.4806 643.9878 674.7703 689.5593 701.5278 714.3958 743.1897 766.7396 785.2561 837.1564 841.4235 849.4330 851.3466 869.2936 899.3137 908.5900 917.5856 949.4858 961.2813 981.8850 988.8429 1032.3288 1064.3048 1073.0969 1082.0244 1108.7259 1110.1111 1110.9136 1112.3199 1115.0987 1144.3232 1149.4066 1154.0758 1158.3354 1159.8315 1162.3720 1169.1634 1193.0273 1215.0135 1242.5646 1258.9998 1304.1875 1321.5881 1324.6030 1375.9919 1387.2548 1403.2784 1405.5919 1411.3074 1418.7938 1424.9855 1435.9938 1438.0651 1444.2121 1452.2790 1455.2317 1456.2436 1458.0516 1464.2223 1468.2614 1468.9179 1478.7288 1480.6256 1483.4898 1483.9487 1486.2311 1547.4974 1567.4181 1573.1700 1589.1463 1601.3292 1658.8273 2540.7634 2966.4925 2977.4642 2983.2687 2984.9609 2987.1789 3058.0038 3086.4892 3094.7885 3096.6462 3096.9180 3129.2132 3130.8554 3133.3573 3133.6077 3139.3566 3177.1499 3193.8282 3195.3276 3197.5818 5.1855 4.7104 4.0111 2.9394 2.5778 3.5020 2.5316 2.2940 2.3180 2.6212 3.3586 2.5123 1.8134 4.3812 1.9749 1.4777 1.6227 2.4308 3.3075 3.1243 3.0202 3.7452 3.4424 6.5190 5.6760 2.6026 3.4214 5.0152 4.1824 5.2243 7.8816 5.2675 5.0727 7.6232 6.1705 7.0674 7.0033 8.3205 7.1934 7.0520 7.7909 5.8594 8.2840 4.5533 4.2114 5.9923 5.4818 5.5911 5.3571 3.7926 4.5931 4.8930 4.9512 3.7210 7.0959 1.9716 1.8793 1.5615 4.1873 7.1004 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