Gaussian 09 GINC-KIMIK2026 CBGUSER 000246098 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30934.inp" -scrdir="/scratch/" chk=000246098.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 000246098 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 16 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 7 8 10 13 13 18 6 7 19 20 9 21 22 23 24 10 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 36 1.4553 1.4454 1.462 1.3791 1.206 1.2121 1.5329 1.5281 1.1078 1.109 1.5265 1.1078 1.109 1.1016 1.1063 1.5258 1.1048 1.1065 1.0961 1.0964 1.096 1.1088 1.1022 1.4065 1.4903 1.3997 1.4003 1.5023 1.3994 1.0921 1.3991 1.0944 1.3975 1.0904 1.0905 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 6 7 7 19 5 5 5 9 9 21 1 1 1 5 5 23 1 1 1 10 10 25 6 6 6 27 27 28 2 2 2 8 8 30 12 12 13 11 11 15 2 2 3 11 11 16 12 12 17 14 14 17 15 15 16 4 4 12 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 7 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 8 30 31 30 31 31 13 14 14 15 18 18 3 11 11 16 32 32 17 33 33 17 34 34 16 35 35 12 36 36 113.7814 118.238 111.1145 110.7837 110.5342 109.7759 109.4081 105.0476 111.4662 110.0381 109.865 109.6969 109.6617 105.9636 103.1588 109.5419 108.3797 112.5957 112.7151 110.1297 104.421 108.572 110.2699 111.7246 111.5106 110.1655 111.7077 111.6122 111.1482 107.338 107.4453 107.3557 104.2734 109.9424 105.842 112.4711 113.1893 110.6834 121.2883 120.5154 118.1925 119.2534 121.5421 119.2035 122.1894 108.4973 129.3127 119.6781 120.0168 120.3041 120.3202 119.0442 120.634 120.1311 119.7419 120.127 120.0986 119.8317 120.0697 121.6134 121.9514 116.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 13 13 13 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 18 18 11 11 15 15 11 11 32 32 12 12 33 33 14 14 34 34 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 8 8 8 10 10 10 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 5 23 24 10 25 26 8 30 31 3 11 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 2 30 31 2 30 31 2 30 31 15 18 15 18 2 3 2 3 16 32 16 32 17 33 17 33 4 36 4 36 17 34 17 34 16 35 16 35 15 35 15 35 172.1948 52.0832 -68.0986 165.7442 -74.9426 45.8391 137.2275 16.44 -103.1327 13.5304 -166.706 178.9731 57.0404 -59.2579 56.6632 -65.2695 178.4321 -59.3574 178.7099 62.4116 171.753 -70.2534 55.0792 -65.3548 52.6388 177.9714 49.4286 167.4222 -67.2453 -60.1923 59.9883 179.8089 61.9374 -177.8819 -58.0613 177.921 -61.8983 57.9222 -84.3089 34.7746 161.1454 158.5321 -82.3844 43.9864 34.7587 153.8422 -79.787 179.9472 0.3053 0.6749 -178.967 46.808 -133.4506 -133.9032 45.8382 -0.3359 179.3054 -179.6304 0.011 -0.5541 178.996 179.0962 -1.3536 -159.3431 20.7857 21.0149 -158.8563 -0.1285 179.8842 -179.7688 0.2439 0.0974 -179.9962 -179.4455 0.4608 0.248 -179.6581 -179.7647 0.3292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9204 LenP2D= 29425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.04D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00247 0.00336 0.00401 0.00456 0.00572 0.00731 0.01095 0.01186 0.01692 0.01748 0.02076 0.02093 0.02098 0.02108 0.02109 0.02110 0.02592 0.03403 0.03573 0.03744 0.04838 0.04871 0.05250 0.05465 0.05509 0.05574 0.05698 0.05776 0.05887 0.06012 0.06531 0.07062 0.08251 0.08295 0.10992 0.11121 0.11381 0.12124 0.12154 0.13084 0.13555 0.13742 0.15664 0.15960 0.15998 0.16000 0.16001 0.16004 0.16036 0.16130 0.21497 0.21852 0.21931 0.21998 0.22156 0.22554 0.22796 0.24208 0.24442 0.24660 0.25199 0.25703 0.26820 0.28122 0.29405 0.29679 0.30053 0.31173 0.32598 0.32676 0.32708 0.32760 0.32808 0.32838 0.32896 0.32995 0.33045 0.33260 0.33367 0.33508 0.34075 0.34122 0.34128 0.34310 0.34568 0.34761 0.34764 0.35700 0.37141 0.38196 0.39585 0.40713 0.41618 0.44779 0.45599 0.45747 0.46116 0.48551 0.57118 0.80755 1.00428 RFO step: Lambda=-4.31585565D-08. 1 2 0.00105497 0.00000098 0.00000066 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.78709 2.76270 2.81304 2.63264 2.37166 2.39051 2.92305 2.89299 2.09270 2.09193 2.91743 2.09688 2.09585 2.10437 2.10373 2.87345 2.10396 2.10102 2.09051 2.08957 2.08892 2.08564 2.08793 2.70586 2.83407 2.68069 2.68567 2.83965 2.66351 2.06866 2.66027 2.07051 2.67611 2.06963 2.06986 2.09379 1.97222 2.04846 1.95635 1.91701 1.91468 1.90062 1.90058 1.87260 1.96000 1.91308 1.90942 1.91120 1.90850 1.85889 1.88584 1.91122 1.91163 1.93800 1.92857 1.88857 1.87642 1.93724 1.92969 1.90565 1.92375 1.89120 1.93676 1.93454 1.94446 1.87937 1.88271 1.88351 1.85108 1.90374 1.90023 1.95233 1.94733 1.90743 2.17650 2.08809 2.01859 2.07211 2.16403 2.04461 2.14952 1.95307 2.18010 2.10728 2.06614 2.10975 2.11607 2.04717 2.11984 2.09221 2.09225 2.09873 2.08994 2.09679 2.09636 2.13062 2.10094 2.05143 -3.00928 1.16092 -0.90750 3.00965 -1.19043 0.90890 2.75806 0.65263 -1.42750 0.19237 -2.98154 3.14072 1.01226 -1.02001 1.02542 -1.10304 -3.13531 -1.02882 3.12591 1.09363 -3.10877 -1.01251 1.08328 -0.98405 1.11220 -3.07520 1.05266 -3.13427 -1.03848 -1.04650 1.04086 3.13853 1.08303 -3.11280 -1.01512 3.11371 -1.08212 1.01556 -1.15046 0.92319 3.06603 3.02955 -1.17998 0.96285 0.95404 3.02770 -1.11265 -3.11167 0.10705 0.03373 -3.03073 0.54341 -2.63117 -2.60186 0.50675 -0.03500 3.11105 3.11006 -0.02707 -0.00697 -3.13286 3.06276 -0.06313 -3.06795 0.09446 0.14965 -2.97112 0.00883 -3.13195 -3.13734 0.00507 -0.01911 3.13751 3.10613 -0.02045 0.01826 -3.13835 -3.12415 0.00243 -0.00001 -0.00004 -0.00005 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00013 -0.00004 0.00001 -0.00006 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00006 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00006 -0.00002 0.00005 0.00005 -0.00002 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0.00034 0.00015 0.00033 0.00009 0.00028 0.00045 0.00046 0.00050 0.00051 -0.00014 -0.00010 -0.00019 -0.00015 0.00005 0.00010 -0.00013 -0.00008 -0.00095 -0.00095 -0.00077 -0.00077 0.00004 -0.00004 0.00000 -0.00008 -0.00015 -0.00014 -0.00020 -0.00020 0.00010 0.00009 0.00018 0.00017 0.00000 -0.00006 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00001 0.00010 0.00001 -0.00001 -0.00007 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00003 -0.00003 0.00004 0.00005 -0.00004 -0.00004 0.00006 0.00002 0.00009 -0.00009 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00014 -0.00012 0.00007 -0.00010 0.00009 -0.00002 -0.00007 0.00001 0.00006 -0.00006 -0.00006 0.00008 -0.00002 0.00001 -0.00001 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0.00007 0.00008 -0.00003 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00007 0.00012 0.00002 0.00002 -0.00012 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00007 -0.00006 -0.00015 0.00011 -0.00005 0.00003 0.00013 -0.00007 0.00010 0.00017 -0.00001 -0.00004 -0.00021 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00029 0.00009 -0.00026 -0.00007 0.00016 -0.00003 -0.00013 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00009 -0.00003 -0.00107 -0.00108 -0.00104 -0.00039 -0.00028 -0.00019 0.00000 -0.00009 -0.00018 0.00005 0.00007 -0.00068 -0.00066 -0.00058 -0.00062 -0.00060 -0.00052 -0.00065 -0.00064 -0.00055 -0.00007 -0.00002 0.00000 -0.00006 0.00000 0.00002 -0.00015 -0.00009 -0.00007 -0.00078 -0.00079 -0.00079 -0.00081 -0.00082 -0.00083 -0.00084 -0.00085 -0.00086 0.00035 0.00037 0.00016 0.00011 0.00013 -0.00008 0.00027 0.00030 0.00009 0.00005 0.00008 0.00006 0.00010 0.00036 0.00037 0.00034 0.00036 -0.00014 -0.00015 -0.00012 -0.00014 0.00008 0.00014 0.00005 0.00011 -0.00141 -0.00160 -0.00138 -0.00156 0.00007 0.00003 0.00008 0.00004 -0.00015 -0.00020 -0.00022 -0.00026 0.00008 0.00013 0.00012 0.00016 2.78707 2.76258 2.81285 2.63260 2.37169 2.39042 2.92307 2.89299 2.09271 2.09193 2.91737 2.09691 2.09586 2.10439 2.10375 2.87343 2.10400 2.10104 2.09052 2.08958 2.08894 2.08564 2.08799 2.70582 2.83414 2.68077 2.68564 2.83982 2.66349 2.06867 2.66027 2.07051 2.67614 2.06964 2.06986 2.09380 1.97224 2.04853 1.95646 1.91702 1.91471 1.90050 1.90053 1.87261 1.96002 1.91305 1.90942 1.91119 1.90857 1.85884 1.88568 1.91134 1.91157 1.93803 1.92870 1.88850 1.87651 1.93741 1.92969 1.90561 1.92354 1.89118 1.93676 1.93459 1.94445 1.87934 1.88272 1.88348 1.85103 1.90374 1.90052 1.95242 1.94707 1.90736 2.17666 2.08806 2.01846 2.07213 2.16403 2.04459 2.14953 1.95305 2.18011 2.10729 2.06611 2.10978 2.11609 2.04715 2.11983 2.09221 2.09223 2.09874 2.08992 2.09677 2.09639 2.13057 2.10103 2.05140 -3.01036 1.15983 -0.90854 3.00926 -1.19071 0.90871 2.75806 0.65254 -1.42768 0.19241 -2.98147 3.14004 1.01160 -1.02059 1.02481 -1.10364 -3.13582 -1.02947 3.12527 1.09308 -3.10884 -1.01253 1.08328 -0.98412 1.11220 -3.07518 1.05252 -3.13435 -1.03854 -1.04728 1.04007 3.13774 1.08222 -3.11362 -1.01595 3.11287 -1.08297 1.01470 -1.15012 0.92356 3.06619 3.02965 -1.17985 0.96278 0.95431 3.02800 -1.11256 -3.11162 0.10714 0.03379 -3.03063 0.54376 -2.63080 -2.60152 0.50711 -0.03514 3.11090 3.10994 -0.02720 -0.00689 -3.13272 3.06281 -0.06302 -3.06936 0.09286 0.14828 -2.97268 0.00889 -3.13192 -3.13726 0.00511 -0.01926 3.13730 3.10591 -0.02071 0.01834 -3.13822 -3.12403 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.005315 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.894281e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 7 8 10 13 13 18 6 7 19 20 9 21 22 23 24 10 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 36 1.4749 1.462 1.4886 1.3931 1.255 1.265 1.5468 1.5309 1.1074 1.107 1.5438 1.1096 1.1091 1.1136 1.1132 1.5206 1.1134 1.1118 1.1063 1.1058 1.1054 1.1037 1.1049 1.4319 1.4997 1.4186 1.4212 1.5027 1.4095 1.0947 1.4078 1.0957 1.4161 1.0952 1.0953 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 6 6 6 7 7 19 5 5 5 9 9 21 1 1 1 5 5 23 1 1 1 10 10 25 6 6 6 27 27 28 2 2 2 8 8 30 12 12 13 11 11 15 2 2 3 11 11 16 12 12 17 14 14 17 15 15 16 4 4 12 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 7 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 8 30 31 30 31 31 13 14 14 15 18 18 3 11 11 16 32 32 17 33 33 17 34 34 16 35 35 12 36 36 113.0001 117.3682 112.0904 109.8364 109.7033 108.8975 108.8953 107.2922 112.2996 109.6113 109.4015 109.5037 109.3489 106.5067 108.0504 109.5051 109.5281 111.039 110.4991 108.2071 107.5108 110.9955 110.5633 109.1856 110.2227 108.3576 110.9682 110.8412 111.4092 107.6798 107.8711 107.9171 106.059 109.0763 108.8751 111.8601 111.5738 109.2878 124.7042 119.6387 115.6569 118.7231 123.99 117.1476 123.1582 111.9029 124.9106 120.7385 118.3813 120.8796 121.2418 117.294 121.4579 119.8749 119.8769 120.2482 119.7449 120.1371 120.1124 122.0758 120.3749 117.5385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 13 13 13 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 18 18 11 11 15 15 11 11 32 32 12 12 33 33 14 14 34 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 7 7 7 8 8 8 10 10 10 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 5 23 24 10 25 26 8 30 31 3 11 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 2 30 31 2 30 31 2 30 31 15 18 15 18 2 3 2 3 16 32 16 32 17 33 17 33 4 36 4 36 17 34 17 34 16 35 16 35 15 35 15 -172.4192 66.5156 -51.9959 172.4404 -68.2067 52.0763 158.0252 37.3932 -81.7899 11.0218 -170.8295 179.9501 57.9983 -58.4423 58.7524 -63.1994 -179.64 -58.947 179.1012 62.6606 -178.1191 -58.0126 62.0673 -56.3822 63.7244 -176.1958 60.3132 -179.5802 -59.5004 -59.9599 59.6369 179.8247 62.0531 -178.3501 -58.1623 178.4025 -62.0007 58.1871 -65.9168 52.895 175.6703 173.5803 -67.6079 55.1674 54.6625 173.4743 -63.7504 -178.2855 6.1338 1.9326 -173.6481 31.135 -150.755 -149.0753 29.0347 -2.0055 178.2502 178.1934 -1.5508 -0.3995 -179.4998 175.4832 -3.6171 -175.7807 5.4122 8.5745 -170.2326 0.5058 -179.4476 -179.7564 0.2902 -1.0947 179.7659 177.968 -1.1714 1.0464 -179.814 -179.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935823 0.000000 4.126520 2.264642 0.000000 3.738288 3.719155 5.178928 0.000000 2.337780 5.028458 5.892856 4.191219 0.000000 3.725495 6.303576 7.293496 4.624410 1.532904 0.000000 1.455266 4.087317 5.455486 3.562640 1.528055 2.524348 0.000000 1.445422 2.359071 4.044914 4.075507 3.681861 4.935760 2.429709 0.000000 4.861579 7.405426 8.046732 5.726815 2.528392 1.526531 3.883274 6.198067 0.000000 2.348537 1.461980 2.739812 4.585139 4.661634 6.058159 3.686501 1.525752 7.162386 0.000000 4.568376 2.329657 2.439877 3.615872 6.051233 7.138317 5.479658 4.488326 8.011996 3.697285 0.000000 4.390712 2.840766 3.573104 2.373874 5.493769 6.348113 4.949574 4.498787 7.253454 4.174410 1.406456 0.000000 3.725913 1.379142 1.206012 4.137591 5.540012 6.837742 4.918451 3.536055 7.735866 2.438721 1.490332 2.525152 0.000000 5.933596 3.489143 3.047938 4.794106 7.407903 8.479871 6.878559 5.780269 9.283655 4.821578 1.399743 2.436527 2.480210 0.000000 5.669677 4.176449 4.785106 2.856862 6.498218 7.131861 6.035136 5.802269 7.959519 5.547862 2.421541 1.400314 3.799127 2.801579 0.000000 6.927542 4.641853 4.408841 5.043014 8.171269 9.070832 7.688845 6.840255 9.833726 6.048831 2.420208 2.806801 3.770850 1.399424 2.423073 0.000000 6.816589 4.916448 5.121567 4.247153 7.776231 8.473129 7.327202 6.849226 9.237540 6.351524 2.793992 2.428227 4.283915 2.423789 1.399055 1.397481 0.000000 3.242962 2.740939 3.980945 1.212101 4.132897 4.922912 3.538029 3.565498 5.945999 3.726463 2.538865 1.502338 2.966379 3.822169 2.504155 4.308873 3.795880 0.000000 2.618042 5.443593 6.080376 5.199641 1.107752 2.186779 2.169677 3.927666 2.765321 4.815474 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85939 0.94089 0.91832 1.18928 1.10334 1.13520 0.35358 0.26567 0.37905 1.13236 0.85931 0.94882 0.88395 1.08050 1.17638 1.18318 0.26433 0.37377 0.36244 1.13245 0.85921 0.97437 0.83845 1.15895 1.15002 1.10126 0.40265 0.33886 0.23740 1.13246 0.85921 0.97471 0.84445 1.31344 1.03347 1.05029 0.40494 0.29787 0.27358 1.17428 0.81421 0.72729 0.60943 0.90914 0.88547 0.87324 0.16380 0.09929 0.11880 1.17427 0.81432 0.72405 0.59977 0.89904 0.88103 0.88451 0.14213 0.10798 0.12523 1.17441 0.81412 0.74701 0.62682 0.84479 0.85042 0.89858 0.11387 0.09242 0.12612 1.17438 0.81416 0.74911 0.60410 0.89782 0.83581 0.87032 0.11839 0.08155 0.11152 1.17423 0.81435 0.72669 0.67295 0.91719 0.91023 0.89185 0.21993 0.20395 0.17013 1.17440 0.81409 0.75064 0.62359 0.77072 0.85204 0.97423 0.05143 0.11640 0.16681 1.17429 0.81378 0.75550 0.44326 0.92750 0.88268 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0.0993 6.7334 172.3799 -1.1688 -70.2784 41.7181 -15.1488 -10.6558 32.7782 -8.0976 -5.9437 -13.4700 -5321.0300 -1711.6047 -635.8359 -238.2837 -159.3254 -239.3065 79.0711 -102.4082 89.7196 -1213.8449 -1085.4367 -427.3991 -4.1803 -16.1116 -88.6014 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 0 232.1473999999999 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826652 0.000000 4.571088 2.329920 0.000000 4.089150 3.991630 5.554326 0.000000 2.432717 4.901424 6.621159 3.971198 0.000000 3.826352 6.323137 8.146228 4.902092 1.546809 0.000000 1.474865 4.104278 6.016228 4.314095 1.530904 2.552912 0.000000 1.461960 2.404230 4.227498 4.868499 3.763740 4.995862 2.448988 0.000000 4.999029 7.336456 8.983086 5.268477 2.566772 1.543837 3.929371 6.306550 0.000000 2.405658 1.488594 2.786385 5.073462 4.815831 6.212735 3.752049 1.520565 7.374497 0.000000 4.720807 2.397656 2.445123 3.734563 6.197525 7.602356 5.883607 4.728669 8.261009 3.777432 0.000000 4.571579 2.913216 3.709364 2.424288 5.533643 6.805204 5.457015 4.879387 7.333166 4.340815 1.431881 0.000000 3.916293 1.393132 1.255031 4.388056 5.836052 7.320378 5.266307 3.676897 8.159935 2.462400 1.499723 2.597051 0.000000 6.101463 3.616275 2.900740 4.888026 7.595926 8.997777 7.296858 6.010412 9.596418 4.899030 1.418561 2.464058 2.470581 0.000000 5.883466 4.294944 4.875982 2.834837 6.525035 7.653381 6.621314 6.245011 7.995021 5.746575 2.454794 1.421196 3.867638 2.816735 0.000000 7.125882 4.796107 4.299199 5.095537 8.331230 9.639053 8.190010 7.153516 10.095094 6.173144 2.458210 2.847592 3.787298 1.409467 2.442417 0.000000 7.033631 5.068563 5.120577 4.242534 7.863406 9.037680 7.896241 7.252659 9.369946 6.529443 2.839947 2.465134 4.335791 2.445505 1.407753 1.416139 0.000000 3.491723 2.838710 4.289568 1.265002 4.088402 5.310985 4.137151 4.104553 5.865251 4.018043 2.591155 1.502678 3.128641 3.868787 2.495340 4.345162 3.807075 0.000000 2.635070 5.134654 6.530624 4.531751 1.107408 2.186664 2.160596 4.048113 2.806024 4.921090 6.367703 5.835917 5.910730 7.725145 6.870076 8.519321 8.145726 4.490046 0.000000 2.667227 4.578400 6.295260 2.927182 1.106999 2.184647 2.160264 3.992529 2.805333 4.831520 5.508426 4.674249 5.391964 6.878841 5.547678 7.486071 6.910208 3.195438 1.783419 0.000000 4.124347 6.824883 8.609963 5.901509 2.185415 1.109623 2.785336 5.167797 2.181416 6.478688 8.332493 7.659240 7.882223 9.742024 8.600251 10.481273 9.967486 6.188502 2.542230 3.100409 0.000000 4.142557 6.414595 8.428380 4.779647 2.182295 1.109074 2.785343 5.123686 2.179006 6.408622 7.692324 6.812813 7.497428 9.081854 7.583061 9.656714 8.983066 5.321660 3.099608 2.532999 1.777817 0.000000 2.124158 4.829390 6.620587 5.427095 2.192665 2.805056 1.113583 2.762847 4.244634 4.161185 6.794758 6.488473 6.013510 8.190479 7.695640 9.161772 8.943530 5.216345 2.540656 3.097506 2.576527 3.127820 0.000000 2.124196 4.176482 6.330546 4.128775 2.185552 2.829082 1.113248 2.649703 4.257560 4.010640 5.932827 5.403801 5.443763 7.333196 6.480875 8.145237 7.772040 4.093401 3.092088 2.504127 3.169554 2.603826 1.803906 0.000000 2.131503 3.379870 4.903340 5.917372 4.202373 5.281506 2.795616 1.113367 6.662716 2.159725 5.740014 5.973501 4.564099 6.970740 7.349777 8.170264 8.334454 5.193240 4.378832 4.674001 5.217283 5.466977 2.647882 3.101144 0.000000 2.124920 2.602948 4.730628 4.698821 4.035588 5.091701 2.662405 1.111811 6.463251 2.171868 4.838347 4.849123 3.990804 6.106183 6.117954 7.145144 7.147481 4.072491 4.579171 4.154971 5.333233 4.975374 3.077486 2.375253 1.804281 0.000000 5.145143 7.540988 8.965120 5.735045 2.831783 2.197623 4.252797 6.524773 1.106251 7.491154 8.433707 7.604130 8.260791 9.743061 8.314835 10.291652 9.644791 6.191015 2.618600 3.169793 2.546621 3.105832 4.468863 4.820246 6.818388 6.857773 0.000000 5.156541 7.166939 8.787520 4.565487 2.827079 2.195636 4.249302 6.485909 1.105751 7.426864 7.796833 6.745069 7.890178 9.078031 7.251644 9.445230 8.617783 5.318629 3.163449 2.613036 3.106176 2.541503 4.805759 4.463113 7.008171 6.577960 1.785907 0.000000 5.946073 8.327071 10.046403 6.152053 3.532056 2.202555 4.748789 7.181356 1.105409 8.335901 9.287544 8.316454 9.202056 10.624511 8.918989 11.085612 10.304278 6.840299 3.823052 3.820323 2.527785 2.525279 4.931361 4.953474 7.468247 7.261218 1.787806 1.787925 0.000000 2.625538 2.123183 2.548079 5.468592 4.930338 6.393597 4.061349 2.186308 7.440160 1.103673 3.997540 4.659948 2.601325 5.044691 6.069936 6.364813 6.800899 4.371516 4.785036 5.001704 6.612439 6.766953 4.385267 4.576368 2.571445 3.102279 7.392983 7.529009 8.445002 0.000000 3.384933 2.121519 2.994805 5.952936 5.805273 7.134647 4.610452 2.183666 8.369541 1.104886 4.265844 5.013602 2.904609 5.188625 6.366827 6.501333 7.006079 4.886218 5.950118 5.858993 7.332971 7.257709 4.891667 4.742503 2.486714 2.556826 8.518118 8.449342 9.295380 1.801238 0.000000 6.503734 3.893102 2.572606 5.851414 8.221188 9.676983 7.805678 6.252104 10.344362 4.960508 2.164935 3.446631 2.617471 1.094688 3.911250 2.183738 3.444208 4.748293 8.276964 7.602742 10.343548 9.808374 8.609801 7.900462 7.108173 6.429953 10.434696 9.899925 11.392111 5.010197 5.075530 0.000000 6.123799 4.962508 5.817518 2.448296 6.365778 7.324697 6.636935 6.638515 7.530688 6.366537 3.433836 2.156007 4.746324 3.911847 1.095665 3.446182 2.189098 2.635445 6.790363 5.314392 8.338584 7.185801 7.743383 6.430735 7.747207 6.442183 7.923862 6.693562 8.384528 6.724289 7.061568 5.006112 0.000000 8.158815 5.735364 4.958101 6.165769 9.414040 10.730268 9.258860 8.124257 11.167797 7.057994 3.447744 3.942770 4.643778 2.173470 3.436645 1.095203 2.183460 5.439701 9.574538 8.572908 11.569128 10.751265 10.214147 9.217116 9.110624 8.122200 11.344265 10.503698 12.159604 7.212424 7.291082 2.516889 4.357819 0.000000 8.016347 6.138342 6.192440 4.885199 8.670606 9.756926 8.794585 8.279805 9.982859 7.607357 3.935253 3.455098 5.430663 3.438638 2.174819 2.182105 1.095324 4.669142 8.979556 7.666658 10.732946 9.658581 9.865415 8.626063 9.372077 8.126318 10.286018 9.153415 10.870940 7.889317 8.080053 4.352659 2.529586 2.517366 0.000000 2.432161 2.225814 3.854864 2.060416 3.393545 4.777690 3.265379 3.129878 5.502805 3.125089 2.824718 2.241702 2.792851 4.225186 3.479531 4.985235 4.687833 1.107984 3.704069 2.710799 5.529769 4.916859 4.290371 3.407047 4.185920 3.292819 5.742345 5.149751 6.521514 3.415044 4.099347 4.921988 3.730917 6.065075 5.628768 0.000000 0.5940326 0.2158097 0.1653632 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9088 LenP2D= 28812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.720632712046 -843.831500459660 -0.110867747615 -843.917247631269 -0.085747171609 -843.372662795586 0.544584835683 -844.025135556869 -0.652472761283 -844.070192520295 -0.045056963426 -844.072520802032 -0.002328281737 -844.072615579392 -0.000094777360 -844.072632141213 -0.000016561821 -844.072592084040 0.000040057173 -844.072592210128 -0.000000126088 -844.072592241136 -0.000000031007 -844.072592299775 -0.000000058639 -844.072592315227 -0.000000015453 -844.072592315708 -0.000000000480 -844.072592315762 -0.000000000055 -844.072592315785 -0.000000000023 -844.072592316 17 8.409294195226e+02 -4.597225992923e+03 1.599325300525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08104071e-01 2.32944869e-01 4.56745203e-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 8 8 8 8 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 0.004862987 0.001596584 -0.007411002 -0.000414963 -0.005421981 0.014588582 0.010076606 0.027208415 -0.065160918 -0.033469834 -0.044164873 0.051821463 -0.003294716 -0.002513204 0.004855768 -0.000352476 -0.002143315 0.001568045 0.004356775 -0.002647452 -0.012223195 -0.001523771 0.007578830 -0.008130683 -0.003696138 -0.005059238 -0.000158438 -0.002690606 0.009713549 0.008423417 0.000869937 0.008030635 -0.010174585 -0.011460225 0.002180812 0.002633656 -0.001280278 -0.025418973 0.049553954 0.005996014 0.004367367 -0.006552454 -0.000404798 -0.010391830 0.007053499 0.011434363 0.003642227 -0.003469063 0.002475065 -0.010525048 0.005386027 0.031928209 0.036538670 -0.046439612 -0.001175554 0.000894611 0.002276040 0.000606972 -0.000793801 0.003584214 -0.000800615 0.001015693 0.000196917 0.000692423 0.000702507 -0.000441774 -0.006446744 0.000487057 0.003388888 -0.002767130 -0.004018252 0.002873854 -0.000388618 0.005435306 0.003735952 0.002715935 0.003466563 0.002838936 -0.003536994 0.004544421 -0.003544810 0.005348685 -0.001988682 -0.002969850 -0.003942655 -0.005173218 0.001502580 -0.002003767 0.001216518 0.004365589 -0.003712480 0.003435736 -0.001036929 -0.000172190 0.001773620 -0.000972191 -0.001593129 -0.000081268 -0.000165656 0.003318377 0.000032873 -0.000301696 0.001992869 -0.002602970 0.000707356 -0.001547536 -0.000917887 -0.002201881 0.065160918 0.013815319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.090812190818 -844.090834901082 -0.000022710264 -844.090834886535 0.000000014547 -844.090834917657 -0.000000031122 -844.090834930555 -0.000000012898 -844.090834932293 -0.000000001738 -844.090834932380 -0.000000000086 -844.090834932379 0.000000000000 -844.090834932407 -0.000000000028 -844.090834932 9 8.399756428138e+02 -4.528475769777e+03 1.565634054302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814869 -18.768331 -18.767828 -18.760173 -10.039051 -9.977609 -9.967148 -9.958847 -9.946343 -9.941958 -9.936317 -9.930536 -9.929065 -9.928378 -9.924295 -9.891079 -9.885665 -9.877295 -1.017047 -0.947847 -0.943520 -0.932571 -0.802209 -0.731574 -0.715944 -0.703893 -0.697040 -0.645765 -0.610037 -0.593464 -0.566250 -0.552600 -0.528691 -0.522007 -0.515501 -0.484903 -0.459538 -0.447730 -0.437237 -0.430634 -0.415379 -0.410391 -0.405241 -0.396542 -0.395455 -0.390610 -0.371148 -0.366478 -0.364995 -0.361928 -0.351507 -0.342687 -0.333801 -0.326053 -0.323254 -0.311731 -0.307325 -0.294493 -0.287082 -0.276942 -0.272842 -0.266135 -0.253184 -0.245645 -0.234458 -0.213684 -0.200214 -0.111683 -0.081393 -0.023301 -0.011690 0.036607 0.057504 0.078530 0.084269 0.092381 0.097035 0.097600 0.109023 0.116457 0.126949 0.129346 0.138830 0.145171 0.149284 0.151911 0.156141 0.164902 0.168117 0.173775 0.177530 0.178892 0.187953 0.192308 0.194316 0.196273 0.200697 0.209759 0.215483 0.225120 0.237100 0.241749 0.251047 0.253526 0.261471 0.266557 0.272346 0.275955 0.282927 0.293326 0.299475 0.303128 0.308850 0.311858 0.323475 0.325484 0.329978 0.335563 0.338598 0.353950 0.360404 0.361109 0.366726 0.371926 0.378893 0.382162 0.387170 0.389256 0.409561 0.421923 0.427940 0.435208 0.441434 0.448407 0.451213 0.462984 0.478926 0.490950 0.495107 0.508574 0.522487 0.536466 0.540162 0.566455 0.590740 0.600043 0.608649 0.638111 0.669554 0.693037 0.696484 0.708167 0.723694 0.738232 0.752007 0.774503 0.819891 0.832085 0.841037 0.860207 0.867242 0.877032 0.912972 0.917729 0.927416 0.941562 0.948762 0.955196 0.969591 0.983093 0.993083 1.003745 1.006582 1.034289 1.036973 1.069998 1.083059 1.087673 1.099208 1.108758 1.128516 1.154243 1.155896 1.186318 1.197482 1.210663 1.215836 1.239600 1.268737 1.286140 1.302911 1.402593 1.428842 1.452286 1.649589 1.680829 1.732450 1.766796 22.261618 22.470188 22.478166 22.505640 22.556488 22.559950 22.571189 22.581849 22.600747 22.645117 22.661649 22.673653 22.686302 22.762226 41.492589 41.529479 41.533513 41.547440 29.115420 29.117993 29.117069 29.117546 15.955669 15.954505 15.958045 15.958421 15.953462 15.959329 15.953434 15.955629 15.955647 15.954296 15.954215 15.959180 15.957013 15.957745 2.480177 2.656820 2.619318 2.670041 1.530474 1.562990 1.513756 1.667636 1.597235 1.552924 1.714722 1.589011 1.581258 1.521122 1.471146 1.606906 1.263262 1.408238 1.335073 1.351511 1.521175 1.072974 1.738815 1.561771 1.390116 1.361446 1.268116 1.554350 1.282855 1.250303 1.773693 1.550659 1.490817 1.289056 1.467253 1.487997 1.499503 1.498351 1.664589 1.507034 1.308329 1.058998 2.004518 2.259982 1.471796 1.357108 2.276114 2.165815 2.306047 1.835045 1.698078 1.901791 1.801975 2.175470 1.768921 1.329059 1.413283 1.145388 1.397704 1.591737 1.457487 1.212202 1.205445 1.258031 1.309642 1.486855 1.334777 1.200780 1.339290 1.568831 1.510562 1.498391 1.776685 1.238021 1.171042 1.217486 1.329394 1.210898 1.444523 1.175847 1.434100 1.816475 1.399267 1.463188 1.531708 1.486904 1.678283 1.436414 1.462951 1.643832 1.326154 1.597991 1.686835 1.847560 1.394894 1.441301 1.629287 1.549337 1.463257 1.760577 1.859865 1.880682 1.742434 1.558236 1.753525 1.668666 1.819251 1.795727 1.523844 1.684514 1.788261 2.321265 2.302622 2.198284 1.918937 2.190150 1.906929 2.277285 2.510958 2.125018 1.978954 2.215627 2.375548 2.157426 1.898627 2.513438 2.001453 2.762618 2.619000 2.050328 2.328381 2.360030 2.452298 2.559786 2.586631 2.517752 2.501228 2.558277 2.661657 2.750180 2.725154 2.770743 2.708044 2.958860 2.769487 2.956105 2.955929 2.932251 2.906575 3.011743 2.812415 2.984341 2.972641 2.600410 2.711176 2.908931 3.004713 2.721909 2.677998 2.572983 2.630578 2.718823 2.643854 2.581432 2.951374 2.588598 2.941734 2.829794 2.809568 2.821538 2.898302 2.772863 2.883219 3.115512 2.914824 2.911927 4.980924 5.085478 5.295159 5.112819 57.411886 57.404576 57.407757 57.412212 57.401847 57.400080 57.391642 57.400169 57.394862 57.389231 57.393919 57.382528 57.391576 57.381993 105.850964 105.844355 105.845692 105.840924 8.399756428138D+02 PT4461.900S 2018-01-31T11:07:20.000+01:00 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 O O O O 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 -0.277079 -0.265045 -0.193615 -0.184424 -0.374948 -0.352347 -0.288561 -0.257169 -0.701486 -0.294360 0.210195 0.224950 0.101093 -0.375912 -0.346361 -0.222254 -0.221556 -0.214445 0.204796 0.211979 0.190925 0.207605 0.194724 0.236431 0.203912 0.214311 0.212855 0.215935 0.218872 0.259868 0.216644 0.263672 0.273193 0.241648 0.240681 0.225273 0.00000 -9.97761 -9.96715 -9.95885 -9.94634 -9.94196 -9.93632 -9.93054 -9.92906 -9.92838 -9.92430 -9.89108 -9.88567 -9.87729 -1.01705 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85938 0.94259 0.92434 1.11514 1.10540 1.18875 0.32029 0.29175 0.40556 1.13241 0.85927 0.95090 0.89835 1.04788 1.16751 1.20181 0.22984 0.37470 0.41165 1.13254 0.85915 0.97588 0.86383 1.20353 1.11919 1.05024 0.41931 0.29410 0.32640 1.13256 0.85914 0.97775 0.86813 1.30394 1.08877 0.96261 0.42512 0.26086 0.35057 1.17427 0.81421 0.72499 0.62689 0.89730 0.87304 0.89879 0.13123 0.09215 0.15232 1.17430 0.81432 0.72380 0.60801 0.87710 0.87435 0.89898 0.12776 0.09169 0.15638 1.17445 0.81416 0.74670 0.60818 0.77447 0.88420 0.91505 0.07627 0.09432 0.15824 1.17439 0.81418 0.74532 0.60663 0.89426 0.81793 0.88314 0.08622 0.08157 0.13547 1.17426 0.81437 0.72525 0.68472 0.91942 0.88102 0.89991 0.22856 0.16365 0.19670 1.17441 0.81411 0.74961 0.62165 0.80216 0.80752 0.97798 0.04892 0.09559 0.18192 1.17435 0.81382 0.75253 0.49363 0.92059 0.88999 0.79008 -0.07864 -0.12516 0.19907 1.17439 0.81380 0.75385 0.49657 0.91391 0.90728 0.77147 -0.10965 -0.16011 0.20086 1.17460 0.81379 0.80148 0.27003 0.79596 0.88906 0.76775 0.11498 0.08450 0.12741 1.17440 0.81399 0.75623 0.55724 0.91228 0.94440 0.74928 0.06082 0.16354 0.21636 1.17440 0.81400 0.75692 0.55846 0.92498 0.94348 0.73464 0.05640 0.16090 0.21288 1.17443 0.81413 0.75909 0.52890 0.94703 0.90365 0.74793 0.15241 -0.02924 0.22074 1.17443 0.81413 0.75835 0.53068 0.92771 0.92338 0.74978 0.02860 0.08777 0.22551 1.17464 0.81375 0.79468 0.55770 0.93288 0.87639 0.66911 0.13396 0.11207 0.16736 0.51162 0.28597 0.51068 0.24624 0.51401 0.29874 0.51362 0.29106 0.51517 0.29717 0.51442 0.29680 0.51146 0.29568 0.51090 0.28555 0.51081 0.28035 0.51014 0.26859 0.51140 0.27462 0.50736 0.24224 0.51114 0.26838 0.51082 0.21831 0.50836 0.21318 0.51461 0.24559 0.51458 0.24665 0.50479 0.23692 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 O O O O 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 -0.285590 -0.274314 -0.244165 -0.229455 -0.385192 -0.346704 -0.246031 -0.239105 -0.687870 -0.273881 0.169744 0.237638 0.160436 -0.348560 -0.337056 -0.219080 -0.220342 -0.232538 0.202405 0.243081 0.187248 0.195321 0.187668 0.188788 0.192859 0.203550 0.208841 0.221264 0.213983 0.250396 0.220472 0.270870 0.278459 0.239795 0.238770 0.258292 0.00000 -4.81855180e-02 5.26021903e-01 5.88981839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1225 1.3370 1.4970 2.0109 -85.6079 -106.0884 -110.2146 -13.5876 0.1966 7.0195 15.0291 -5.4514 -9.5777 -13.5876 0.1966 7.0195 152.2498 3.7406 -63.0015 27.7280 -20.0288 -4.6597 22.6734 -2.8912 -2.1677 -5.4699 -5757.5589 -2104.1226 -324.2700 -281.3674 -78.0624 -349.7062 48.5014 -77.2450 3.2840 -1356.7772 -1148.7427 -427.9657 -3.5385 2.2526 -74.2087 0 -844.0908349 4.102E-9 1.854E-5 11.1737633,-4.0529859,-7.1207773,-10.1020282,0.1461496,5.2188168 C01 [X(C14H18O4)] -0.0481855 0.5260219 0.5889818 @ 0.000022592 0.000001001 0.000030513 -0.000033554 0.000021510 -0.000015261 0.000007563 0.000021648 -0.000017388 0.000025914 0.000038523 -0.000019643 -0.000000527 -0.000000078 0.000001399 0.000000869 -0.000025764 -0.000016957 0.000008580 0.000002867 -0.000014028 -0.000018041 -0.000031798 -0.000049591 -0.000000775 0.000019450 0.000002403 0.000044517 -0.000051864 0.000026361 -0.000049539 -0.000035458 0.000004260 0.000058017 0.000003609 0.000002974 -0.000006756 0.000005830 0.000021650 0.000033034 0.000001580 0.000003063 -0.000005147 0.000007328 0.000001760 -0.000003728 0.000012909 -0.000003256 -0.000001058 -0.000012229 -0.000003305 -0.000066780 -0.000055659 0.000002067 0.000001364 0.000009728 -0.000001196 0.000006416 0.000004686 0.000000859 -0.000001811 0.000006244 -0.000000057 -0.000006311 0.000002278 0.000003266 -0.000007364 0.000002108 0.000012497 -0.000000702 0.000005006 0.000008265 0.000003121 0.000019057 0.000014773 0.000012173 -0.000002741 0.000007501 -0.000001697 0.000004274 -0.000005762 0.000004169 -0.000002160 -0.000009936 -0.000001833 -0.000003265 -0.000000004 0.000002831 0.000004210 0.000005417 -0.000020833 0.000024041 0.000008976 -0.000002021 0.000001347 -0.000000928 -0.000001582 -0.000002836 -0.000009710 0.000001108 0.000001116 -0.000002316 -0.000002085 -0.000001919 0.000001817 -0.000000122 0.000005423 0.000009517 232.1473999999999 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246098 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31836.inp" -scrdir="/scratch/" chk=000246098-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 000246098 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 16 16 16 16 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 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 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 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 (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| 0.000251 0.000072 0.107456 0.028665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.7752695964 216 504 216 67 67 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 36 36 36 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 0 232.1473999999999 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826652 0.000000 4.571088 2.329920 0.000000 4.089150 3.991629 5.554325 0.000000 2.432718 4.901425 6.621159 3.971198 0.000000 3.826352 6.323137 8.146228 4.902092 1.546809 0.000000 1.474865 4.104278 6.016228 4.314094 1.530904 2.552911 0.000000 1.461960 2.404230 4.227498 4.868499 3.763740 4.995861 2.448988 0.000000 4.999029 7.336456 8.983086 5.268478 2.566772 1.543837 3.929371 6.306550 0.000000 2.405658 1.488594 2.786385 5.073462 4.815832 6.212735 3.752049 1.520565 7.374497 0.000000 4.720806 2.397655 2.445123 3.734562 6.197525 7.602356 5.883606 4.728669 8.261009 3.777431 0.000000 4.571578 2.913216 3.709363 2.424287 5.533643 6.805204 5.457014 4.879386 7.333166 4.340814 1.431881 0.000000 3.916293 1.393131 1.255031 4.388055 5.836052 7.320377 5.266307 3.676897 8.159935 2.462400 1.499723 2.597051 0.000000 6.101463 3.616275 2.900740 4.888026 7.595926 8.997777 7.296858 6.010412 9.596419 4.899030 1.418562 2.464058 2.470581 0.000000 5.883465 4.294944 4.875982 2.834837 6.525035 7.653381 6.621314 6.245011 7.995022 5.746575 2.454793 1.421196 3.867638 2.816735 0.000000 7.125881 4.796106 4.299199 5.095536 8.331230 9.639053 8.190009 7.153515 10.095094 6.173143 2.458210 2.847591 3.787298 1.409467 2.442416 0.000000 7.033630 5.068563 5.120577 4.242533 7.863405 9.037680 7.896240 7.252659 9.369947 6.529443 2.839947 2.465135 4.335791 2.445505 1.407753 1.416139 0.000000 3.491722 2.838710 4.289568 1.265001 4.088402 5.310985 4.137150 4.104552 5.865251 4.018043 2.591155 1.502678 3.128641 3.868788 2.495341 4.345162 3.807075 0.000000 2.635070 5.134653 6.530624 4.531751 1.107408 2.186663 2.160595 4.048112 2.806024 4.921090 6.367703 5.835917 5.910730 7.725145 6.870077 8.519321 8.145726 4.490046 0.000000 2.667227 4.578400 6.295259 2.927182 1.106999 2.184647 2.160264 3.992529 2.805333 4.831520 5.508425 4.674249 5.391964 6.878841 5.547678 7.486070 6.910208 3.195437 1.783420 0.000000 4.124347 6.824883 8.609963 5.901509 2.185415 1.109623 2.785336 5.167797 2.181416 6.478688 8.332493 7.659240 7.882223 9.742025 8.600251 10.481273 9.967486 6.188501 2.542230 3.100409 0.000000 4.142558 6.414595 8.428380 4.779647 2.182294 1.109074 2.785343 5.123686 2.179006 6.408622 7.692324 6.812813 7.497427 9.081854 7.583061 9.656714 8.983066 5.321659 3.099608 2.532999 1.777817 0.000000 2.124159 4.829391 6.620587 5.427096 2.192666 2.805056 1.113584 2.762847 4.244634 4.161186 6.794758 6.488474 6.013510 8.190479 7.695640 9.161772 8.943531 5.216345 2.540655 3.097506 2.576526 3.127820 0.000000 2.124197 4.176482 6.330546 4.128775 2.185553 2.829082 1.113248 2.649703 4.257560 4.010641 5.932827 5.403802 5.443764 7.333197 6.480876 8.145237 7.772040 4.093401 3.092088 2.504128 3.169554 2.603827 1.803907 0.000000 2.131503 3.379871 4.903340 5.917372 4.202373 5.281505 2.795616 1.113368 6.662716 2.159725 5.740014 5.973501 4.564099 6.970741 7.349777 8.170264 8.334454 5.193240 4.378831 4.674000 5.217282 5.466977 2.647882 3.101144 0.000000 2.124920 2.602948 4.730629 4.698820 4.035588 5.091700 2.662404 1.111811 6.463251 2.171868 4.838347 4.849122 3.990804 6.106184 6.117954 7.145144 7.147481 4.072490 4.579170 4.154971 5.333232 4.975374 3.077486 2.375252 1.804280 0.000000 5.145143 7.540988 8.965120 5.735046 2.831783 2.197623 4.252797 6.524773 1.106251 7.491154 8.433707 7.604130 8.260791 9.743061 8.314835 10.291652 9.644791 6.191015 2.618601 3.169793 2.546622 3.105831 4.468863 4.820246 6.818387 6.857773 0.000000 5.156541 7.166939 8.787520 4.565487 2.827079 2.195636 4.249302 6.485909 1.105752 7.426864 7.796833 6.745069 7.890178 9.078031 7.251644 9.445230 8.617783 5.318629 3.163449 2.613037 3.106176 2.541502 4.805759 4.463114 7.008171 6.577960 1.785907 0.000000 5.946073 8.327071 10.046403 6.152053 3.532056 2.202555 4.748789 7.181356 1.105408 8.335901 9.287544 8.316454 9.202056 10.624511 8.918989 11.085611 10.304278 6.840299 3.823052 3.820323 2.527786 2.525278 4.931360 4.953474 7.468246 7.261217 1.787807 1.787925 0.000000 2.625538 2.123183 2.548079 5.468592 4.930338 6.393597 4.061349 2.186308 7.440160 1.103673 3.997540 4.659947 2.601325 5.044691 6.069936 6.364813 6.800899 4.371516 4.785036 5.001704 6.612439 6.766953 4.385267 4.576369 2.571445 3.102279 7.392983 7.529009 8.445002 0.000000 3.384933 2.121519 2.994805 5.952935 5.805273 7.134646 4.610452 2.183666 8.369541 1.104885 4.265843 5.013601 2.904608 5.188625 6.366827 6.501332 7.006078 4.886217 5.950117 5.858993 7.332971 7.257709 4.891667 4.742502 2.486715 2.556826 8.518118 8.449342 9.295380 1.801237 0.000000 6.503733 3.893101 2.572606 5.851413 8.221188 9.676983 7.805677 6.252104 10.344362 4.960508 2.164935 3.446631 2.617471 1.094688 3.911250 2.183738 3.444209 4.748293 8.276963 7.602741 10.343548 9.808374 8.609802 7.900463 7.108173 6.429953 10.434696 9.899925 11.392111 5.010197 5.075530 0.000000 6.123798 4.962507 5.817518 2.448295 6.365777 7.324696 6.636934 6.638514 7.530688 6.366537 3.433836 2.156007 4.746324 3.911847 1.095665 3.446182 2.189098 2.635446 6.790363 5.314391 8.338584 7.185800 7.743383 6.430736 7.747207 6.442183 7.923862 6.693562 8.384528 6.724289 7.061568 5.006112 0.000000 8.158815 5.735363 4.958101 6.165769 9.414040 10.730268 9.258860 8.124257 11.167797 7.057994 3.447744 3.942770 4.643778 2.173470 3.436645 1.095203 2.183460 5.439701 9.574538 8.572908 11.569128 10.751264 10.214147 9.217116 9.110624 8.122200 11.344265 10.503698 12.159604 7.212425 7.291081 2.516889 4.357819 0.000000 8.016346 6.138342 6.192440 4.885198 8.670606 9.756925 8.794585 8.279804 9.982859 7.607356 3.935253 3.455097 5.430663 3.438638 2.174818 2.182105 1.095324 4.669142 8.979555 7.666657 10.732946 9.658581 9.865415 8.626063 9.372077 8.126317 10.286017 9.153415 10.870940 7.889317 8.080052 4.352659 2.529586 2.517366 0.000000 2.432161 2.225814 3.854864 2.060416 3.393545 4.777690 3.265379 3.129877 5.502806 3.125089 2.824718 2.241701 2.792851 4.225187 3.479532 4.985235 4.687833 1.107984 3.704069 2.710799 5.529770 4.916859 4.290371 3.407048 4.185919 3.292819 5.742346 5.149752 6.521514 3.415044 4.099347 4.921988 3.730917 6.065074 5.628768 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:9,6,5,17,16,15,14,7,8,10,18,12,11,13,4,3,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36OOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1;s6;s2s8;;s11;s2s3s11;s11;s12;s14;s15s16;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5940326 0.2158097 0.1653632 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= 10440 NPrTT= 53082 LenC2= 9088 LenP2D= 28812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.742930727107 -843.841554028233 -0.098623301126 -843.901379806272 -0.059825778039 -843.426137822796 0.475241983476 -844.057908850475 -0.631771027679 -844.086323045976 -0.028414195501 -844.090217128656 -0.003894082681 -844.090602482878 -0.000385354221 -844.090619329399 -0.000016846521 -844.090623039470 -0.000003710071 -844.090776137099 -0.000153097630 -844.090776189385 -0.000000052286 -844.090776323504 -0.000000134119 -844.090776423246 -0.000000099742 -844.090776425370 -0.000000002124 -844.090776425498 -0.000000000128 -844.090776425553 -0.000000000055 -844.090776425564 -0.000000000010 -844.090776426 18 8.399759441876e+02 -4.528476281637e+03 1.565634291427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.86D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.40D+02 2.23D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 5.18D-01 6.10D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.50D-04 9.88D-04. 63 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 2.18D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 2.33D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 7.67D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.568 3.509 184.210 -10.872 9.609 101.660 367.063 -14.172 341.906 -38.252 46.558 180.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.100S 2018-01-31T11:17:26.000+01:00 -18.81487 -18.76833 -18.76783 -18.76017 -10.03905 -9.97761 -9.96716 -9.95885 -9.94634 -9.94195 -9.93632 -9.93053 -9.92906 -9.92838 -9.92429 -9.89106 -9.88564 -9.87728 -1.01705 -0.94785 -0.94352 -0.93257 -0.80221 -0.73157 -0.71593 -0.70389 -0.69704 -0.64576 -0.61004 -0.59347 -0.56625 -0.55260 -0.52869 -0.52201 -0.51549 -0.48490 -0.45954 -0.44773 -0.43724 -0.43063 -0.41538 -0.41039 -0.40524 -0.39654 -0.39545 -0.39061 -0.37115 -0.36647 -0.36499 -0.36193 -0.35151 -0.34268 -0.33380 -0.32605 -0.32325 -0.31173 -0.30732 -0.29449 -0.28707 -0.27694 -0.27284 -0.26614 -0.25319 -0.24565 -0.23446 -0.21368 -0.20021 -0.11168 -0.08140 -0.02330 -0.01169 0.03661 0.05751 0.07853 0.08427 0.09238 0.09704 0.09760 0.10902 0.11644 0.12695 0.12934 0.13884 0.14517 0.14928 0.15191 0.15615 0.16490 0.16812 0.17378 0.17754 0.17889 0.18795 0.19232 0.19432 0.19627 0.20070 0.20977 0.21548 0.22511 0.23711 0.24177 0.25106 0.25354 0.26146 0.26657 0.27236 0.27598 0.28294 0.29334 0.29949 0.30314 0.30886 0.31188 0.32349 0.32549 0.32998 0.33555 0.33860 0.35395 0.36040 0.36111 0.36673 0.37192 0.37888 0.38219 0.38717 0.38925 0.40955 0.42193 0.42796 0.43521 0.44142 0.44841 0.45122 0.46299 0.47894 0.49094 0.49510 0.50858 0.52250 0.53647 0.54018 0.56647 0.59072 0.60005 0.60865 0.63809 0.66955 0.69305 0.69646 0.70817 0.72370 0.73824 0.75201 0.77452 0.81989 0.83209 0.84106 0.86019 0.86726 0.87705 0.91298 0.91773 0.92743 0.94157 0.94877 0.95520 0.96960 0.98310 0.99311 1.00375 1.00658 1.03429 1.03699 1.07000 1.08305 1.08768 1.09920 1.10877 1.12853 1.15424 1.15593 1.18632 1.19748 1.21066 1.21585 1.23961 1.26874 1.28613 1.30290 1.40259 1.42884 1.45228 1.64958 1.68083 1.73245 1.76680 22.26162 22.47019 22.47817 22.50565 22.55649 22.55995 22.57119 22.58185 22.60075 22.64513 22.66165 22.67367 22.68631 22.76223 41.49259 41.52948 41.53352 41.54744 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 O O O O 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 -0.285560 -0.274301 -0.244146 -0.229441 -0.385081 -0.346795 -0.245862 -0.239188 -0.687723 -0.273893 0.170011 0.237400 0.160385 -0.348644 -0.337093 -0.219042 -0.220387 -0.232519 0.202357 0.243048 0.187237 0.195317 0.187586 0.188740 0.192912 0.203597 0.208796 0.221209 0.213965 0.250403 0.220474 0.270908 0.278467 0.239774 0.238784 0.258307 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 O O O O C C C C C C C C C C C C C C -0.285560 -0.274301 -0.244146 -0.229441 0.060324 0.035759 0.130464 0.157322 -0.043754 0.196983 0.170011 0.237400 0.160385 -0.077736 -0.058626 0.020732 0.018397 0.025788 0.00000 -2.17573313e-02 5.19551522e-01 -5.96515937e-01 2.15567575e+02 3.50851703e+00 1.84210462e+02 -1.08717344e+01 9.60937743e+00 1.01660231e+02 -12.2382 -5.1645 -0.0009 -0.0007 -0.0006 3.0795 17.8530 21.4634 42.7309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6844 21.0687 42.6614 56.9962 67.9293 84.2907 87.8429 113.9819 121.5879 126.1346 157.6265 181.0267 223.4434 234.5601 252.4071 256.5534 260.3011 275.8242 325.8673 361.6617 392.0563 433.8236 441.9114 471.6439 510.3583 534.1406 625.6894 671.2211 689.5974 747.8628 751.6067 783.7459 796.2711 811.0957 817.0909 823.6654 853.2208 902.9392 910.0385 940.2576 980.8885 983.2596 997.8772 1003.2251 1016.9171 1032.3737 1038.3286 1065.5270 1070.5715 1080.3207 1095.6791 1107.2071 1126.8280 1150.2162 1174.2709 1198.3002 1201.5256 1214.5564 1232.1457 1242.2996 1271.1056 1272.6627 1280.1750 1291.5550 1336.8844 1351.7631 1360.8959 1373.4982 1391.1394 1406.1068 1413.7082 1432.3681 1456.7571 1460.7225 1470.3232 1473.5011 1476.4785 1477.3191 1485.3581 1494.3910 1558.6406 1580.6124 1610.1210 1616.5418 2915.0586 2931.1717 2965.3300 2966.5300 2976.1304 2981.9021 2990.4191 3008.6198 3009.8811 3022.5788 3055.8947 3073.5659 3077.0292 3094.1013 3135.1760 3147.2246 3158.5098 3171.1988 6.2994 4.7153 6.7822 2.4568 2.8927 3.0765 3.9394 4.7730 2.0090 3.3199 5.5806 3.3251 4.2160 1.1461 2.7481 5.6297 3.3428 3.3134 4.4904 4.7355 6.7940 2.8434 4.2741 3.5592 3.4000 4.0599 6.4235 5.4492 5.7452 1.0739 2.6458 2.2190 2.5300 1.3113 2.1386 4.1569 4.9283 1.7561 1.3555 1.1632 3.3498 1.4734 2.7105 1.5490 1.4649 3.0326 3.0219 3.5735 3.1878 2.2615 2.1224 2.5525 2.4289 1.4649 1.0675 2.1163 1.1761 1.3448 2.0909 1.4109 1.3053 1.5434 1.2039 1.0872 1.2821 1.4345 1.5229 3.7912 1.2184 1.5173 1.6463 2.1532 1.1073 1.0856 2.3549 1.0649 1.0563 1.0584 1.0678 1.0911 7.6978 5.8279 7.8528 8.1251 1.0548 1.0562 1.0616 1.1030 1.0362 1.1035 1.0595 1.0915 1.0999 1.0592 1.1045 1.1003 1.1004 1.1070 1.0859 1.0898 1.0948 1.1005 0.0012 0.0012 0.0073 0.0047 0.0079 0.0129 0.0179 0.0365 0.0175 0.0311 0.0817 0.0642 0.1240 0.0372 0.1032 0.2183 0.1334 0.1485 0.2809 0.3649 0.6153 0.3153 0.4918 0.4665 0.5218 0.6825 1.4816 1.4465 1.6097 0.3539 0.8806 0.8031 0.9451 0.5083 0.8412 1.6616 2.1138 0.8436 0.6614 0.6059 1.8989 0.8393 1.5902 0.9185 0.8926 1.9043 1.9195 2.3904 2.1526 1.5551 1.5012 1.8436 1.8171 1.1419 0.8673 1.7904 1.0004 1.1688 1.8703 1.2829 1.2426 1.4728 1.1624 1.0685 1.3501 1.5444 1.6618 4.2139 1.3892 1.7675 1.9385 2.6028 1.3844 1.3647 2.9995 1.3623 1.3567 1.3609 1.3880 1.4357 11.0182 8.5785 11.9948 12.5099 5.2812 5.3466 5.4998 5.7192 5.4075 5.7810 5.5825 5.8212 5.8711 5.7017 6.0769 6.1240 6.1384 6.2440 6.2890 6.3601 6.4352 6.5204 0.3954 0.5203 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